1.

Ab initio study of the circular intensity difference in electric-field-induced second harmonic generation of chiral natural amino acids A. Rizzo and H. Ågren Phys. Chem. Chem. Phys., 15, 1198 (2013)

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2.

Amyloid Fibril Induced Structural and Spectral Modifications in the Thioflavin-T Optical Probe N. Arul Murugan, J.M. Olsen, J. Kongsted, Z. Rinkevicius, K. Aidas and H. Ågren J. Phys. Chem. Letters, 4(1), 70 (2013) DOI: 10.1021/jz3018557

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3.

Chemical mapping of a single molecule with sub-nm resolution by plasmon enhanced Raman scattering R. Zhang, Y. Zhang, Z. C. Dong, S. Jiang, C. Zhang, L. G. Chen, L. Zhang, Y. Liao, J. Aizpurua, Y. Luo, J. L. Yang and J.G. Hou Nature, 498 (2013) 82

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4.

Chirality Control in in-situ Preparation of Gold Nanoparticle Superstructures Directed by a Coordinatable Organogelator L. Zhu, X. Li, S. Wu, K.Nguyen, H. Yan, H Ågren and Y. Zhao J. Am. Chem. Soc., 00, 000 (2013)

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5.

Cloud droplet activation mechanisms of amino acid aerosol particles: insight from molecular dynamics simulations X. Li, T. Hede, C. Leck, Y. Tu and H. Ågren TELLUS 00, 000 (2013)

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6.

Density Functional Theory Study on the Adsorption and Decomposition of the Formic Acid Catalyzed by Highly Active Mushroom-like Au@Pd@Pt Tri-Metallic Nanoparticles S. Duan, Y.F. Ji, P. P. Fang, Y.-X. Chen, X. Xu, Y. Luo and Z.Q. Tian , PCCP, 15 (2013) 4625

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7.

Different structures give similar vibrational spectra: The case of OH- in aqueous solution P. Mitev, P. Bopp, J. Petreska, K. Coutinho, H. Ågren, L. Pejov and K. Hermansson J. Chem. Phys. 138, 064503 (2013)

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8.

Dimerization of a flocculent protein from Moringa oleifera: experimental evidence and in silico interpretation A.R. Pavankumar, R. Kayathri, N. Arul Murugan, Q. Zhang, V. Srivastava, C. Okoli, V. Bulone, G.K. Rajarao and H. Ågren Jounal of Biomolecular Structure and Dynamics, 00, 000 (2013)

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9.

Dioxygen spectra and bioactivation B.F. Minaev, N. Arul Murugan and H. Ågren Int. J. Quant. Chem. DOI: 10.1002/qua.24390 (2013) DOI: 10.1002/qua.24390

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10.

Effects of the Basis Set and of the Exchange-Correlation Functional on the Inelastic Electron Tunneling Signatures of 1,4-benzenedithiol A. Ségerie, L. L. Lin, V. Liégeois, Y. Luo and B. Champagne Spectrochimica Acta A, 00 (2013) 000

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11.

EPR spin Hamiltonian parameters of encapsulated spin-labels: Impact of the hydrogen bonding topology B. Frecus, Z. Rinkevicius, N. Arul Murugan, O. Vahtras, J. Kongsted and H. Ågren Phys. Chem. Chem. Phys. 15, 2427-2434 (2013) DOI: 10.1039/C2CP43951D

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12.

Hybrid density functional -- molecular mechanics calculations for core-electron binding energies of glycine in water solution J. Niskanen, N. Arul Murugan, Z. Rinkevicius, O. Vahtras, C. Li, S. Monti, V. Carravetta and H. Ågren Phys, Chem. Chem. Phys. 15, 244. (2013)

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13.

In silico modeling and experimental evidence of coagulant protein interaction with precursors for nanoparticle functionalization Chuka Okoli, S. Selvaraj, N. Arul Murugan, A.R. Pavankumar, Hans Ågren and Gunaratna Kuttuva Rajarao Journal of Biomolecular Structure and Dynamics (2013) DOI: 10.1080/07391102.2012.726534

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14.

Interference between Resonant and Nonresonant Inelastic X-Ray Scattering Y.-P. Sun, Q. Miao, A. Pietzsch, F. Hennies, T. Schmitt, V. N. Strocov, J. Andersson, B. Kennedy, J. Schlappa, A. Föhlisch, F. Gel’mukhanov and J.-E. Rubensson Physical Review Letters, 110, 223001 (2013) DOI: 10.1103/PhysRevLett.110.223001

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15.

Modification of the Anti-Cancer Drug Tamoxifen to Avoid CYP2D6 Polymorphism L. Gao, Y. Tu, H. Ågren and L. Eriksson Canad. J. Chem. 00, 000 (2013)

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16.

Photoabsorption of acridine yellow and proflavin bound to human serum albumin studied by means of quantum mechanics/molecular dynamics K. Aidas, J.M. Olsen, J. Kongsted and H. Ågren J. Phys. Chem. B. 117, 2069 (2013)

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17.

Photothermal-responsive [2]rotaxanes H. Yan, L.L. Zhu, X. Li, A. Kwok, X. Li, H. Ågren and Y.L. Zhao RSC Adv., 3, 2341 (2013)

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18.

π-stacking effects on the EPR parameters of a prototypical DNA spin label B. Frecus, Z. Rinkevicius and H. Ågren Phys. Chem. Chem. Phys., 15, 10466-10471 (2013) DOI: 10.1039/C3CP51129D

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19.

Single-Molecule X-Ray Interferometry: Controlling Coupled Electron-Nuclear Quantum Dynamics and Imaging Molecular Potentials by Ultrahigh-Resolution Resonant Photoemission and Ab Initio Calculations V. Kimberg, A. Lindblad, J. Söderström, O. Travnikova, C. Nicolas, Y. P. Sun, F. Gel’mukhanov, N. Kosugi and C. Miron Physical Review X, vol.3, 011017 (2013) DOI: 10.1103/PhysRevX.3.011017

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20.

Spatial spin-charge separation in neutral endohedral metallofullerene: A combined restricted open-shell MP2 and Car-Parrinello molecular dynamics study C. Mausumi, N. Arul Murugan, Mehboob Alam and Swapan Chakrabarti Chem. Phys. Lett., 557, 71 (2013) DOI: 10.1016/j.cplett.2012.11.068

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21.

The FTIR spectra of substituted tetraoxa[8]circulenes and their assignments based on DFT calculations V.A. Minaeva, B.F. Minaev, G.V. Baryshnikov, O.M. Romeyko and M. Pittelkow Vibrational Spectroscopy 65, 147 (2013)

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22.

Theoretical study on key factors in DNA sequencing with graphene nanopores L.J. Liang, P. Cui, Q. Wang, T. Wu, H. Ågren and Y. Tu RSC Adv. 3, 2445 (2013)

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23.

Theoretical study revealing the promotion of light absorbing carbon particles solubilization by natural surfactants in nanosized water droplets T. Hede, C. Leck, L. Sun, Y. Tu and H. Ågren Atmospheric Science Letters 14, 86 (2013)

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24.

Thermal Effects on Electronic Properties of CO/Pt(111) in Water S. Duan, X. Xu, Y. Luo, K. Hermanssona and Z.Q. Tian , PCCP, 00 (2013) 000

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25.

Triplet State Phosphorescence in Tris(8-hydroxyquinoline Aluminium Light Emitting Diode Materials S. Perumal, B. Minaev and H. Ågren J. Chem. Phys. C, 117(7), 3446 (2013)

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26.

Unimolecular Photoconversion of Multicolor Luminescence on Hierarchical Self-Assemblies L. Zhu, X. Li, Q. Zhang, X. Ma, M. Li, H. Zhang, Z. Luo, H. Ågren and Y. Zhao J. Am. Chem. Soc. 00, 000 (2013)

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27.

Al3+ induced planarization, conformational arrest and metallochromic shift in a pyrimidine dione dye: Insight from integrated hybrid quantum-classical calculations S. Selvaraj, N. Arul Murugan and H. Ågren PCCP, 14(7), 2339 (2012) DOI: 10.1039/C2CP23238C

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28.

(alpha-NaYbF4:Tm3+)/CaF2 Core/Shell Nanoparticles with Efficient Near-Infrared to Near-Infrared Upconversion for High-Contrast Deep Tissue Bioimaging G. Chen, T.Y. Ohulchanskyy, S. Liu, W.C. Law, F. Wu, M. Swihart, H. Ågren and P.N. Prasad ACS Nano 6, 8280 (2012)

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29.

An algorithm for the efficient evaluation of two-electron repulsion integrals over contracted Gaussian-type basis functions Jaime Axel Rosal Sandberg and Zilvinas Rinkevicius J. Chem. Phys. 137, 234105 (2012) DOI: 10.1063/1.4769730

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30.

Application of Bader's Atoms in Molecules Theory to the Description of Coordination Bonds in the Complex Compounds of Ca2+ and Mg2+ with Methylidene Rhodanine and Its Anion. G.V. Baryshnikov, B.F. Minaev, V.A. Minaeva, A.T. Podgornaya and H. Ågren Russian Journal of General Chemistry, 82, 1254 (2012)

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31.

A quantum mechanics/molecular dynamics study of electric field gradient fluctuations. The case of Na+ in aqueous solution. K. Aidas, H. Ågren, J. Kongsted, A. Laaksonen and F. Mocci Phys. Chem. Chem. Phys. 15, 1621 (2012)

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32.

Binding Mechanism and Magnetic Properties of A Multifunctional Spin Label for Targeted EPR Imaging of Amyloid Proteins: Insight from Atomistic Simulations and First-Principles Calculations X. Li, Z. Rinkevicius, J. Kongsted, N. Arul Murugan and H. Ågren JCTC, 8(11), 4766–4774 (2012) DOI: 10.1021/ct300606q

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33.

Characterization of Agonist Binding to His524 in the Estrogen Receptor α Ligand Binding Domain L. Gao, Y. Tu, H. Ågren and L. Eriksson J. Phys. Chem. B 416, 4823 (2012)

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34.

Charge transfer and retention in directly coupled Au-CdSe nanohybrids B. Gao, Y. Lin, S. Wei, J. Zeng, Y. Liao, L. Chen, D. Goldfeld, X.P. Wang, Y. Luo, Z.C. Dong and J. Hou , Nano Res. 5 (2012) 88

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35.

Coherent random fiber laser based on nanoparticles scattering in the extremely weakly scattering regime Z. Hu, Q. Zhang, B. Miao, Q. Fu, G. Zou, Y. Chen, Y. Luo, D. Zhang, P. Wang, H. Ming and Q. Zhang , Phys. Rev. Lett. 109 (2012) 253901

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36.

Color modeling of protein optical probes N. Arul Murugan, J. Kongsted, Z. Rinkevicius and H. Ågren Phys. Chem. Chem. Phys., vol. 14, pp. 1107-1112 (2012) DOI: 10.1039/C1CP23060C

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37.

Comb-shaped photonic crystal structure for efficient broadband light diffraction and funnelling in solar cells Z.-H. Chen, S. Hellström, Z.-Y. Yu and Y. Fu Sol. Energy Mater. Sol. Cells 99, 316-320 (2012).

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38.

DFT and QTAIM study of the tetra-tert-butyltetraoxa[8]circulene regioisomers structure G.V. Baryshnikov, B.F. Minaev, V.A. Minaeva, A.T. Baryshnikova and M. Pittelkow J. Molecular Structure 1026, 127 (2012)

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39.

Differences in first neighbor orientation behind the anomalies in the low and high density trans-1,2-dichloroethene liquid Muriel Rovira-Esteva, N. Arul Murugan, L.C. Pardo, S. Busch, J. Tamarit, G. J. Cuello and F.J. Bermejo J. Chem. Phys., 136, 124514 (2012)

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40.

Dissociative X-ray Lasing Q. Miao, J.-C. Liu, H. Ågren, J.-E. Rubensson and F. Gel’mukhanov Phys. Rev. Lett. 109, 233905 (2012) DOI: 10.1103/PhysRevLett.109.233905

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41.

Effects of Protonation, Hydrogen Bonding and Photo-Damaging on X-Ray Spectroscopy of the Amine Terminal Group in Aminothiolate Monolayers X. N. Song, Y. Ma, C. K. Wang, P. M. Dietrich, W. E.S. Unger and Y. Luo J. Phys. Chem. C 116 (2012) 12649 DOI: 10.1021/jp302716w

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42.

Electronic band structure of graphene from resonant soft x-ray spectroscopy: The role of core-hole effects L. Zhang, N. Schwertfager, T. Cheiwchanchamnangij, X. Li, P.-A. Glans-Suzuki, L. Piper, S. Limpijumnong, Y. Luo, J. F. Zhu, W. Lambrecht and J.-H. Guo , Phys. Rev. B. 86 (2012) 245430

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43.

Electronic structure of room-temperature ferromagnetic Mg1-xFexOy thin films M. Kapilashrami, H. Zhang, M. Fang, X. Li, X. Sun, K.V. Rao, L. Belova, Y. Luo and J. H. Guo Appl. Phys. Lett., 101 (2012) 082411

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44.

Electronic transport through zigzag/armchair graphene nanoribbon heterojunctions. X.F. Li, L.L. Wang, K.Q. Chen and Y. Luo , J. Phys. Condensed Matter, 24 (2012) 095801

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45.

Encapsulation influence on EPR parameters of spin-labels: 2,2,6,6-tetramethyl-4-methoxypiperidine-1-oxyl in cucurbit[8]uril Z. Rinkevicius, B. Frecus, N. Arul Murugan, J. Kongsted, O. Vahtras and H. Ågren J. Chem. Theory Comput. vol. 8, pp. 257–263 (2012) DOI: 10.1021/ct200816z

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46.

Experimental and theoretical study of IR and Raman spectra of tetraoxa[8]circulenes V. A. Minaeva, B.F. Minaev, G.V. Baryshnikov, H. Ågren and M. Pittelkow Vibrational Spectroscopy, 156, 61 (2012)

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47.

How crucial are finite-temperature and solvent effects on structure and absorption spectra of Si10? N. Arul Murugan, I. Dasgupta, A. Chakraborty, N. Ganguli, J. Kongsted and H. Ågren J. Phys. Chem.C. 116(50), 26618 (2012) DOI: 10.1021/jp308737u

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48.

Hyper Raman spectra calculated in a time-dependent Hartree–Fock method A. Mohammed, H. Ågren, M. Ringholm, A. Thorvaldsen and K. Ruud Mol. Phys., 110, 2315 (2012)

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49.

Imaging molecular potentials using ultrahigh resolution resonant photoemission C.Miron, C.Nicolas, O.Travnikova, P.Morin, Y.-P.Sun, F.Gel’mukhanov, N.Kosugi and V.Kimberg Nature Physics 8,135 (2012) DOI: DOI:10.1038/NPHYS2159

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50.

In Situ Molecular-Level Insights into the Interfacial Structure Changes of Membrane-Associated Prion Protein Fragment [118-135] Investigated by Sum Frequency Generation Vibrational Spectroscopy, H. Li, S.J. Ye, W. Feng, S. Ma and Y. Luo Langmuir, 28 (2012) 16979

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51.

Luminescent Color Conversion on Cyanostilbene-Functionalized Quantum Dots via In-situ Photo-Tuning L. Zhu, C.Y. Ang, X. Li, K.T. Nguyen, S.Y. Tan, H. Ågren and Y. Zhao Adv. Mater. 24, 4020 (2012) DOI: 10.1002/adma.201200709

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52.

Modeling near edge fine structure X-ray spectra of the manganese catalytic site for water oxidation in photosystem II B. Brena, P.E.M. Siegbahn and H. Ågren J. Am. Chem. Soc., 134 (41) 17157 (2012)

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53.

Molecular Dynamics Simulations of the Surface Tension and Structure of Salt Solutions and Clusters L. Sun, X. Li, T. Hede, Y. Tu, C. Leck and H. Ågren J. Phys. Chem. B, 116(10), 3198–3204 (2012) DOI: 10.1021/jp209178s

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54.

NMR spin-spin coupling constants in polymethine dyes as polarity indicators N. Arul Murugan, Kestutis Aidas, Jacob Kongsted, Zilvinas Rinkevicius and Hans Ågren Chemistry - A European Journal, 18, 11677 (2012) DOI: 10.1002/chem.201200270

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55.

Observation of Bunched Blinking from Individual CdSe/CdS and CdSe/ZnS Colloidal Quantum Dots H. Qin, X.J. Shang, Z. Ning, T. Fu, Z. Niu, H. Brismar, H. Ågren and Y. Fu J. Phys. Chem. C 116, 12786 (2012)

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56.

Observation of Photocatalytic Dissociation of Water on Terminal Ti Sites of TiO2(110)-1x1 Surface, S. Tan, H. Feng, Y.F. Ji, Y. Wang, J. Zhao, A. Zhao, B. Wang, Y. Luo, J.L. Yang and J. Hou , J. Am. Chem. Soc., 134 (2012) 9978

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57.

Photoassisted Magnetization of Fullerene C60 with Magnetic-Field Trapped Raman Scattering Z. Luo, X. Cheng, Y. Luo, B. Loo, A. Peng and J.N. Yao J. Am. Chem. Soc. 134 (2012) 1130 DOI: 10.1021/ja209107u

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58.

Raman scattering at resonant or near-resonant conditions: A generalized short-time approximation A. Mohammed, Y.-P. Sun, Q.Miao, H. Ågren and F.Gel’mukhanov Chin.J.Chem.Phys. 25,31-47 (2012) DOI: DOI:10.1088/1674-0068/25/01/31-47

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59.

Solvent Polarity Induced Conformational Unlocking of Asparagine A.R.K. Selvaraj, N. Arul Murugan and H. Ågren J. Phys. Chem. A, 116 (47), 11702 (2012) DOI: 10.1021/jp307715n

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60.

Spectral Character of Intermediate State in Solid-State Photoarrangement of alpha-Santonin X. Chen, G. J. Tian, Z. Rinkevicius, O. Vahtras, Z. Cao, H. Ågren and Y. Luo Chem. Phys., 405 (2012) 40

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61.

Spin-spin and spin-orbit interactions in nanographene fragments - a quantum chemistry approach S. Perumal, B. Minaev and H. Ågren J. Chem. Phys. 136, 104702 (2012)

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62.

Stable High-Energy Density Super-Atom Clusters of Aluminum Hydride K.Y. Lian, Y.F. Jiang, D.H. Fei, W. Feng, M.X. Jin, D.J. Ding and Y. Luo , Chin. J. Chem. Phys., 25 (2012) 147

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63.

Strong current polarization and negative differential resistance in chiral graphene nanoribbons with reconstructed edges, X.F. Li, L. L. Wang, K. Q. Chen and Y. Luo , Appl. Phys. Lett., 101 (2012) 073101

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64.

Symmetry breaking in core-valence double photoionization of SO2 J. Niskanen, E. Andersson, J. H. D. Eland, P. Linusson, L. Hedin, L. Karlsson, R. Feifel and O. Vahtras Phys. Rev. A 85, 023408 (2012) DOI: 10.1103/PhysRevA.85.023408

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65.

The identification of 13 and 14 coordinated structures of first hydrated shell of [AuCl4]- acid aqueous solution by combination of MD and XANES Q. Ye, J. Zhou, T. Zhao, H. Zhao, W. Chu, Z. Sheng, X. Chen, A. Marcelli, Y. Luo and Z. Wu , J. Phys. Chem. B, 116 (2012) 7866

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66.

Theoretical Insights into the Charge Transport in Perylene Diimides Based n-type Organic Semiconductors, L. L. Lin, H. Gen, Y. Luo and Z.G. Shuai , Org. Electron.13 (2012) 2763

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67.

Theoretical insights into the visible near-infrared absorption spectra of Bis(hexafluoroacetylacetonate) copper(II) in pyridine K. J. de Almeida, T. C. Ramalho, M. C. Alves and O. Vahtras Int. J. Quant. Chem., 112, 2571, 2012 DOI: 10.1002/qua.23273

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68.

Theoretical studies on the photo-induced rearrangement mechanism of santonin X. Chen, Z. Rinkevicius, Y. Luo, H. Ågren and Z. Cao , ChemPhysChem 13, 353-362 (2012)

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69.

Thermoelectric Properties of Hybrid Organic-Inorganic Superlattices J. Carrete, N. Mingo, G. J. Tian, H. Ågren, A. Baev and P. N. Prasad J. Phys. Chem. C 116, 10881 (2012)

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70.

The Role of Molecular Conformation and Polarizable Embedding for One- and Two-Photon Absorption of Disperse Orange 3 in Solution D. Silva, N. Arul Murugan, J. Kongsted, Z. Rinkevicius, S. Canuto and H. Ågren J. Phys. Chem. B, 116 (2012) 8169 DOI: 10.1021/jp3032034

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71.

Thomson-resonant interference effects in elastic x-ray scattering near the Cl K edge of HCl S. Carniato, P. Selles, L. Journel, R. Guillemin, W. C. Stolte, L. El Khoury, T. Marin, F. Gel'mukhanov, D. W. Lindle and M. Simon J. Chem. Phys. 137, 094311 (2012) DOI: http://dx.doi.org/10.1063/1.4749574

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72.

Time-resolved photocurrents in quantum well/dot infrared photodetectors with different optical coupling structures Z.-H. Chen, S. Hellström, Z.-Y. Yu, M. Qiu and Y. Fu Appl. Phys. Lett. 100, 043502 (2012)

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73.

Type-II colloidal quantum dots sensitized solar cells with a thiourea based organic redox couple Z. Ning, C. Yuan, H. Tian, Y. Fu, L. Li, L. Sun and H. Ågren J. Mater. Chem. 22, 6032 (2012)

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74.

Use of colloidal upconversion nanocrystals to energy relay solar cell light harvesting in the near infrared region C. Yuan, G. Chen, P.N. Prasad, T.Y. Ohulchansky, Z. Ning, H. Tian, L. Sun and H. Ågren J. Mat.Chem. 22, 16709 (2012)

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75.

Vibrational Scattering Anisotropy in O2 – driving nuclear dynamics through inter-channel interference A. Lindblad, Kimberg, J. Söderström, C. Nicolas, O. Travnikova, N. Kosugi, F. Gel’mukhanov and C. Miron New J. Phys. 14, 113018 (2012) DOI: 10.1088/1367-2630/14/11/113018

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76.

Water Oxidation Catalysis: Influence of Anionic Ligands upon the Redox Properties and Catalytic Performance of Mononuclear Ruthenium Complexes L. Tong, Y. Wang, L. Duan, Y. Xue, X. Cheng, A. Fischer, M.S.G Ahlquist and L. Sun Inorganic Chemistry 51 (2012) 3388 DOI: 10.1021/ic201348u

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77.

X-ray spectroscopy of blocked alanine in water solution from supermolecular and supermolecular-continuum solvation models: A firstprinciples study W. Hua, Y. J. Ai, B. Gao, H.B. Li, H. Ågren and Y. Luo PCCP, 14 (2012), 9666-9675 DOI: 10.1039/C2CP40732A

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78.

A Density Functional Theory Approach to Mushroom-like Platinum Clusters on Palladium-Shell over Au Core Nanoparticles for High Electrocatalytic Activity S. Duan, P. Fang, F. Fan, I. Broadwell, F. Yang, D. Wu, B. Ren, C. Amatore, Y. Luo, X. Xu and Z.Q. Tian PCCP, 13 (2011) 5441

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79.

A Density Functional Theory/Molecular Mechanics Approach for Electronic g-Tensors of Solvated Molecules Z. Rinkevicius, N. Arul Murugan, J. Kongsted, A. Steindal, K. Aidas and H. Ågren J. Phys. Chem. B 115, 4350 (2011)

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80.

A Molecular Dynamics Study of the Thermal Response of Crystalline Cellulose I beta Q. Zhang, V. Bulone, H. Ågren and Y. Tu CELLULOSE, 18, 207 (2011)

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81.

Complex polarization propagator approach in the restricted open-shell self-consistent field approximation: The near K-edge X-ray absorption fine structure spectra of allyl and copper phthalocyanine M. Linares, S. Stafström, Z. Rinkevicius, H. Ågren and P. Norman J. Phys. Chem. B, 115, 5096 (2011)

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82.

Computational protocols for prediction of solute NMR relative chemical shifts.A case study of L-tryptophan in aqueous solution J. Eriksen, M. Olsen K. Aidas, H. Ågren, K.V. Mikkelsen and J. Kongsted J. Comp. Chem. 32, 2853 (2011)

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83.

Conformational Effects Induced by Guest Encapsulation in an Enantiopure Water-Soluble Cryptophane A. Bouchet, T. Brotin, M. Linares, H. Ågren, D. Cavagnat and T. Buffeteau J. Org. Chem. 76, 1372 (2011)

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84.

Demystifying the solvatochromic reversal in Brooker´s merocyanine dye N. Arul Murugan, J. Kongsted, Z. Rinkevicius and H. Ågren Phys. Chem. Chem. Phys, 13, (2011) 1290-1292

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85.

Density functional restricted-unrestricted/molecular mechanics theory for hyperfine coupling constants of molecules in solution Z. Rinkevicius, N. Arul Murugan, J. Kongsted, B. Frecus, A. Steindal and H. Ågren J. Chem. Theory Comput., vol. 7, 3261–3271 (2011) DOI: 10.1021/ct2003572

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86.

Density Functional Theory Study of Photophysical Properties of Iridium(III) Complexes with Phenylisoquinoline and Phenylpyridine Ligands X. Li, B.F. Minaev, H. Ågren and H. Tian J. Phys. Chem. C 115 (2011) 20724-20731 DOI: 10.1021/jp206279g

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87.

Design of Graphene-Nanoribbon Heterojunctions from First Principles X.F. Li, L.L. Wang, K.Q. Chen and Y. Luo J. Phys. Chem. C, 115 (2011) 12616

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88.

Effect of built-in electric field in photovoltaic InAs quantum dot embedded GaAs solar cell X.-J. Shang, J.-F. He, H.-L. Wang, M.-F. Li, Y. Zhu, Z.-C. Niu and Y. Fu Appl. Phys. A, 103, 335-341 (2011) DOI: 10.1007/s00339-010-6152-8

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89.

Electronic structure and spectral properties of the triarylamine dithienosilole dyes for efficient organic solar cells B.F. Minaev, G.V. Baryshnikov and V.A. Minaeva Dyes and Pigments 92, 531 (2011)

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90.

Electronic Structure of Bismuth Telluride Quasi-Two-Dimensional Crystal: A First Principles Study X. Li, H. Ren and Y. Luo Appl. Phys. Lett. 98 (2011) 083113

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91.

Enantioselective Complexation of Chiral Propylene Oxide by an Enantiopure Water-Soluble Cryptophane A. Bouchet, T. Brotin, M. Linares, H. Ågren, D. Cavagnat and T. Buffeteau JOURNAL OF ORGANIC CHEMISTRY 76, 4178 (2011)

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92.

Exciton Polariton Contribution to the Stokes Shift in Colloidal Quantum Dots Z.-H. Chen, S. Hellström, Z.-J. Ning, Z.-Y. Yu and Y. Fu J. Phys. Chem. C 115, 5286-5293 (2011).

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93.

Glycine in aerosol water droplets: a critical assessment of Köhler theory by predicting surface tension from molecular dynamics simulations X. Li, T. Hede, Y. Tu, C. Leck and H. Ågren Atmos. Chem. Phys. 11 (2011) 519-527 DOI: 10.5194/acp-11-519-2011

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94.

Hierarchical Chiral Expression from the Nano- to Mesoscale in Synthetic Supramolecular Helical Fibers of a Nonamphiphilic C(3)-Symmetrical pi-Functional Molecule I. Danila, F. Riobe, F. Piron, J. Puigmarti-Luis, J.D. Wallis, M. Linares, H. Ågren, D. Beljonne, D.B. Amabilino and N. Avarvari J. Am. Chem. Soc 133, 8344 (2011)

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95.

Hybrid density functional theory / molecular mechanics calculations of two-photon absorption of dimethylamino nitro stilbene in solution N. Arul Murugan, J. Kongsted, Z. Rinkevicius, K. Aidas, K.V. Mikkelsen and H. Ågren Phys. Chem. Chem. Phys. 13, 12506 (2011)

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96.

Intense Visible and Near-Infrared Upconversion Photoluminescence in Colloidal LiYF(4):Er(3+) Nanocrystals under Excitation at 1490 nm G. Chen, T. Ohulchanskyy, A. Kachynski, H. Ågren and P.N. Prasad ACS NANO 5, 4981 (2011)

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97.

Internal symmetry and selection rules in resonant inelastic soft x-ray scattering Y.-P. Sun, A. Pietzsch, F. Hennies, Z. Rinkevicius, H.O. Karlsson, T. Schmitt, V.N. Strocov, J. Andersson, B. Kennedy, J. Schlappa, A. Föhlisch, F. Gel'mukhanov and J-E Rubensson JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 44,161002 (2011) DOI: 10.1088/0953-4075/44/16/161002

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98.

Intramolecular Soft Modes and Intermolecular Interactions in Liquid Acetone Y.-P. Sun, F. Hennies, ...F. Gel'mukhanov and ...A. Foehlisch Phys.B, 84, 132202 (2011) DOI: 10.1103/PhysRevB.84.132202

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99.

IR, Raman and UV-vis spectra of the Ru(II) cyano complexes studied by DFT B. Minaev, V.Minaeva, G.Baryshnikov, M.Girtu and H.Ågren MOLECULAR SIMULATION 37, 670 (2011)

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100.

Model HULIS compounds in nanoaerosol clusters - investigations of surface tension and aggregate formation using molecular dynamics simulations T. Hede, X. Li, C. Leck, Y. Tu and H. Ågren Atmos. Chem. Phys. 11 (2011) 6549-6557 DOI: 10.5194/acp-11-6549-2011

---

101.

Modeling solvatochromism of Nile red in water N. Arul Murugan, Z. Rinkevicius and Hans Ågren IJQC, 111(7-8), 1521 (2011) DOI: 10.1002/qua.22655

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102.

Molecular dynamics simulations of a branched tetradecasaccharide substrate in the active site of a xyloglucan endo-transglycosylase P. Mark, Q. Zhang, M. Czjzek, H. Brumer and H. Ågren Molecular Simulations 37, 1001 (2011)

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103.

Multidecker Bis(benzene)chromium: Opportunities for Design of Rigid and Highly Flexible Molecular Wires J. Jiang, J. Smith, Y. Luo, H. Grennberg and H. Ottosson , J. Phys. Chem. C, 115 (2011) 785

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104.

Multimode Resonant Auger Scattering from the Ethene Molecule J.-C. Liu, C. Nicolas, Y.-P. Sun, R. Flammini, P. O'eeffe, L. Avaldi, P. orin, V. Kimberg, N. Kosugi, F. Gel'mukhanov and C. Miron J. Phys. Chem. B 115, 5103-5112 (2011) DOI: 10.1021/jp104228x

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105.

Multiple beam splitting to free space from a V groove in a photonic crystal waveguide Z.-H. Chen, Z.-Y. Yu, Y.-M. Liu, P.-F. Lu and Y. Fu Appl. Phys. B: Lasers and Optics 102, 857-861 (2011)

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106.

Organometallic Materials for Electroluminescent and Photovoltaic Devices B.F. Minaev, L. Xi, Z.J. Ning, H. Tian and H. Ågren Book Chapter in Organic Light Emitting Diode - Material, Process and Devices", INTECH Open Access Publisher, Editor A. Lazinica, 2011

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107.

Potential-induced Raman behavior of individual (R)-di-2-naphthylprolinol molecules on a Ag-modified Ag electrode Z. Luo, W. Yang, Y. Luo, A. Peng, Y. Ma, H. Fu, J.N. Yao and B. Loo , J. Raman Spectr., 42 (2011) 951

---

108.

Pure Organic Redox Couple for Quantum-Dot-Sensitized Solar Cells Z. Ning, H. Tian, C. Yuan, Y. Fu, L. Sun and H. Ågren Chemistry - A European Journal, 17 (2011) 6330-6333 DOI: 10.1002/chem.201003527

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109.

Quantum-dot-induced optical transition enhancement in InAs quantum-dot-embedded p–i–n GaAs solar cells X.-J. Shang, J.-F. He, M.-F. Li, F. Zhan, H.-Q. Ni, Z.-C. Niu, H. Pettersson and Y. Fu Appl. Phys. Lett., 99, 113514-3 (2011) DOI: 10.1063/1.3638488

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110.

Quantum rod sensitized solar cells Z. Ning, C. Yuan, H. Tian, P. Hedström, L. Sun and H. Ågren ChemSusChem, 4, 1741 (2011) DOI: 10.1002/cssc.201100582

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111.

Reactivity of NHC Au(I)–C σ-bonds with electrophiles. An investigation of their possible involvement in catalytic C–C bond formation M. T. Johnson, J. M. J. van Rensburg, M. Axelsson, M. S. G. Ahlquist and O. F. Wendt Chemical Science, 2011, 2, 2373–2377 DOI: 10.1039/C1SC00428J

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112.

Relativistic contributions to single and double core electron ionization energies of noble gases J. Niskanen, P. Norman, H. Aksela and H. Ågren J. Chem. Phys. 135, 054310 (2011) DOI: 10.1063/1.3621833

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113.

Repair of DNA Dewar Photoproduct to (6-4) Photoproduct in (6-4) Photolyase Y. J. Ai, R. Liao, S. Chen, Y. Luo and W. Fang , J. Phys. Chem. B, 115 (2011) 10976

---

114.

Role of surface ligands in optical properties of colloidal CdSe/CdS quantum dots Z. Ning, M. Molnár, Y. Chen, P. Friberg, L. Gan, H. Ågren and Y. Fu Phys. Chem. Chem. Phys., 13 (2011) 5848-5854 DOI: 10.1039/C0CP02688C

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115.

Role of the 3(π π*) State in Photolysis of Lumisantonin: Insight from ab Initio Studies X. Chen, Z. Rinkevicius, Y. Luo, H. Ågren and Z.X. Cao J. Phys. Chem. A 115, (2011) 7815

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116.

Shortening scattering duration by detuning purifies Raman spectra of complex systems Y.P. Sun, Q.Miao, A.Mohammed, H.Agren and F.Gel'mukhanov Chem. Phys. Lett. 511, 16 (2011) DOI: 10.1016/j.cplett.2011.05.064

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117.

Solar cells sensitized with type-II ZnSe-CdS core/shell colloidal quantum dots Z. Ning, H. Tian, C. Yuan, Y. Fu, H. Qin, L. Sun and H. Ågren Chem. Comm 47, 1536-8 (2011) DOI: 10.1039/C0CC03401K

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118.

Solvent Dependence of Structure, Charge Distribution and Absorption Spectrum in the Photochromic Merocyanine-Spiropyran Pair N. Arul Murugan, S. Chakrabarti and H. Ågren J. Phys. Chem. B, 115 (14), 4025 (2011) DOI: 10.1021/jp2004612

---

119.

Solvent effect on dynamical TPA and optical limiting of BDMAS molecular media for nanosecond and femtosecond laser pulses Y. Zhou, Q. Miao, Y.-P. Sun, F. Gel'mukhanov and C.-K. Wang JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 44, 035103 (2011) DOI: 10.1088/0953-4075/44/3/035103

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120.

Spatial Quantum Beats in Vibrational Resonant Inelastic Soft X-Ray Scattering at Dissociating States in Oxygen A. Pietzsch, Y.-P. Sun, F. Hennies, Z. Rinkevicius, H. O. Karlsson, T. Schmitt, V. N. Strocov, J. Andersson, B. Kennedy, J. Schlappa7, A. Föhlisch, J.-E. Rubensson and F. Gel'mukhanov Phys. Rev. Lett. 106, 153004 (2011) DOI: 10.1103/PhysRevLett.106.153004

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121.

Spin–spin coupling in 3b2 state of oxyallyl – A comparative study with trimethylenemethane Sathya Perumal, B. Minaev, O. Vahtras and H. Ågren Comput. Theor. Chem., 963 (2011) 51-54 DOI: 10.1016/j.comptc.2010.09.006 Attached: sathya_paper1.pdf

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122.

The adsorption of xyloglucan on cellulose: Effects of explicit water and side chain variation Q. Zhang, H. Brumer, H. Ågren and Y. Tu Carbohydrate Research 346, 2595 (2011)

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123.

Theoretical Study of Phosphorescence of Iridium Complexes with Fluorine-Substituted Phenylpyridine Ligands X. Li, B.F. Minaev, Y. Tu, H. Ågren and H. Tian Eur. J. Inorg. Chem. (2011) 2517-2524 DOI: 10.1002/ejic.201100084

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124.

Theoretical Study of Specific Solvent Effects on the Optical and Magnetic Properties of Copper(II) Acetylacetonate K. J. de Almeida, T. C. Ramalho, Z. Rinkevicius, O. Vahtras, H. Ågren and A. Cesar J. Phys. Chem. A, 115 (8), pp 1331–1339 (2011)

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125.

Thomson-resonant interference effects in elastic X-ray scattering near the Cl K edge of HCl S. Carniato, P. Selles and F. Gel'mukhanov Chem. Phys. Lett.000,000 (2011)

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126.

Time-resolved detection enables standard two-photon fluorescence microscopy for in vivo label-free imaging of microvasculature in tissue, D. Li, W. Zheng, W. Zhang, S. K. Teh, Y. Zeng, Y. Luo and J. Y. Qu , Opt. Lett., 36 (2011) 2638.

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127.

Tuning the Electronic Transport Properties of Zigzag Graphene Nanoribbons via Hydrogenation Separators X.F. Li, L.L. Wang, K.Q. Chen and Y. Luo J. Phys. Chem. C, 115 (2011) 24366

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128.

Twisted π-System Chromophores for All-Optical Switching G.S. He, J. Zhu, A. Baev, M. Samoc, D.L. Frattarelli, N. Watanabe, A. Facchetti, H. Ågren, T.J. Marks and P.N. Prasad J. Am. Chem. Soc. 133, 6675 (2011)

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129.

Two-Photon Absorption Properties of Two-Dimensional π-Conjugated Chromophores: Combined Experimental and Theoretical Study K. Ohta, A. Slepkov, F. Hegmann, R. Tykwinski, L. Shirtcliff, M. Haley, P. Salek, F. Gel'mukhanov, H. Ågren, S. Yamada and K. Kamada J. Phys. Chem. A 115, 105 (2011) DOI: 10.1021/jp107044w

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130.

Two-photon excited hemoglobin fluorescence W. Zheng, D. Li, Y. Zeng, Y. Luo and J. Y. Qu Biomed. Opt. Express 2 (2011) 71

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131.

Two-photon excited hemoglobin fluorescence provides contrast mechanism for label-free imaging of microvasculature in vivo D. Li, W. Zheng, Y. Zeng, Y. Luo and J. Y. Qu , Optics Letters, 36 (2011) 834.

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132.

Zero-field splitting of compact trimethylenemethane analogue radicals with density functional theory Sathya Perumal Chemical Physics Letters 501 (2011) 608-611 DOI: 10.1016/j.cplett.2010.11.068 Attached: sathya_paper2.pdf

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133.

Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules X. Chen, Z. Rinkevicius, Z. Cao, K. Ruud and H. Ågren Phys. Chem. Chem. Phys, vol. 13 (2), 696 - 707 (2011)

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134.

Ab initio study of coherent anti-Stokes Raman scattering (CARS) of the 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) explosive A. Mohammed, H. Ågren, A. J. Thorvaldsen and K. Ruud Chem. Phys. Lett. 485, 320 (2010) DOI: 10.1016/j.cplett.2009.12.061 Attached: .pdf

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135.

Auger effect in the presence of strong x-ray pulses J.-C. Liu, Y.-P. Sun, C.-K. Wang, H. Ågren and F. Gel’mukhanov Phys Rev A 81, 043412 (2010) DOI: 10.1103/PhysRevA.81.043412

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136.

Break-down of the "first hyperpolarizability/ bond-length alternation parameter" relationship N. Arul Murugan, J. Kongsted, Z. Rinkevicius and H. Ågren Proc. Natl. Acad. Sci. USA, 107 (38), 16453. (2010) DOI: 10.1073/pnas.1006572107

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137.

Calculation of anharmonic OH phonon dispersion curves for the Mg(OH)2 crystal P.D. Mitev, K. Hermansson and Wim J. Briels J. Chem. Phys. 133, (2010), 034120 DOI: 10.1063/1.3458001

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138.

Carbon-Oxygen Bond Forming Mechanisms in Rhenium Oxo-Alkyl Complexes M.J. Cheng, R.J. Nielsen, M. Ahlquist and W.A. Goddard III Organometallics 2010, Vol. 29, 2026-2033 DOI: 10.1021/om900881x

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139.

Circularly Polarized X Rays: Another Probe of Ultrafast Molecular Decay Dynamics O. Travnikova, J.-C. Liu, A. Lindblad, C. Nicolas, J. Söderström, V. Kimberg, F. Gel'mukhanov and C. Miron Phys. Rev. Lett. 105, 233001 (2010) DOI: 10.1103/PhysRevLett.105.233001

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140.

Computer Simulations of Aqua Metal Ions for Accurate Reproduction of Hydration Free Energies and Structures X. Li, Y. Tu, H. Tian and H. Ågren J. Chem. Phys. 132, 104505 (2010) DOI: 10.1063/1.3352567

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141.

Core-valence double photoionisation of the CS2 molecule E. Andersson, J. Niskanen, L. Hedin, J.H.D. Eland, P. Linusson, L. Karlsson, J.-E. Rubensson, V. Carravetta, H. Ågren and R. Feifel J. Chem. Phys. 133, 094305 (2010)

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142.

Determination of the configuration of a single molecular junction by inelastic electron tunneling spectroscopy L. L. Lin, X. N. Song, J.C. Leng, Z. L. Li, Y. Luo and C.-K. Wang J. Phys. Chem. C 114 (2010) 5199

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143.

Dynamic optical response of an excitonic quantum dot studied by solving the self-consistent Maxwell-Schrödinger equations nonperturbatively S. Hellström and Y. Fu Phys. Rev. B. 82, 245305 (2010) DOI: 10.1103/PhysRevB.82.245305

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144.

Effects of interface roughness on electronic transport properties of nanotube-molecule-nanotube junctions X.F. Li, K.Q. Chen, L.L. Wang and Y. Luo J. Phys. Chem. C, 114 (2010) 12335

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145.

Effects of quantum dot labeling on endothelial progenitor cell function and viability Matyas Molnar, Peter Friberg, Y. Fu, Mikeal Brisslert, Michael Adams and Yun Chen Cell Medicine 1, 105 (2010)

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146.

Electronic structure study of the bases in DNA duplexes by in situ photon-in/photon-out soft X-ray spectroscopy J.-H. Guo, S. Kastanov, J. Soderstrom, P.-A. Glans, M. West, T. Learmonth, J.-W. Chiou, Y. Luo, J. Nordgren, K. Smith, W.-F. Pong, H. Cheng and J.M. Griffiss J. Electr. Spectros. Relat. Phenom., 181 (2010) 197

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147.

Experimental and theoretical study of core-valence double photoionization of OCS J. Niskanen, V. Carravetta, O. Vahtras, H. Ågren, H. Aksela, E. Andersson, L. Hedin, P. Linusson, J.H.D. Eland, L. Karlsson, J.-E. Rubensson and R. Feifel Phys. Rev. A, 82, 043436 (2010)

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148.

Fluorescence and FTIR spectra analysis of some trans-A2B2- substituted di- and tetra-phenyl porphyrins C. Hirel, C. Andraud, C. Aronica, Y. Bretonniere, A. Mohammed, H. Ågren. B. Minaev, V. Minaeva, G. Baryshnikov, H.H. Lee, J. Duboisset and M. Lindgren Materials,4, 4446 (2010)

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149.

Generation of molecular hot-electroluminescence by resonant nanocavity plasmons Z.C. Dong, X.L. Zhang, H.Y. Gao, Y. Luo, C. Zhang, L.G. Chen, R. Zhang, X. Tao, Y. Zhang, J.-L. Yang and J.G. Hou Nature Photonics, 4 (2010) 50

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150.

Identification of metal-cage coupling in a single metallofullerene by inelastic electron tunneling spectroscopy J. Jiang, B. Gao, Z. P. Hu, Wei. Lu, Z. Y. Wu, J. -L. Yang and Y. Luo， Appl. Phys. Lett. 96 (2010) 253110

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151.

Identifying Configuration and Orientation of Adsorbed Molecules by Inelastic Electron Tunneling Spectra H. Ren, J.-L. Yang and Y. Luo J. Chem. Phys., 133 (2010) 064702

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152.

Impact ionization and Auger recombination rates in semiconductor quantum dots Y. Fu, Y.-H. Zhou, H.B. Su, F. Y. C. Boey and H. Ågren J. Phys. Chem. C, vol.114, p.3743-7, 2010. DOI: 10.1021/jp9082486

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153.

Importance of the Intramolecular-Hydrogen Bond on Photochemistry of Anionic Hydroquinone (FADH−) in DNA photolyase Y. J. Ai, F. Zhang, S.F. Chen, Y. Luo and W.-H. Fang J. Phys. Chem. Lett. 1 (2010) 743

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154.

Important Structural Factors Controlling the Conductance of DNA Pairs in Molecular Junctions, X.F. Li, H. Ren, L.L. Wang, K.Q. Chen, J. -L. Yang and Y. Luo , J. Phys. Chem. C, 114 (2010) 14240

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155.

Increased photocurrent in quantum dot infrared photodetector by subwavelength hole array in metal thin film S. Hellström, Z.-H. Chen, Y. Fu, M. Qiu, R. Soltanmoradi, Q. Wang and J. Y. Andersson Appl. Phys. Lett. 96, 231110 (2010) DOI: 10.1063/1.3449117

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156.

Mechanisms of the CO2 Insertion into (PCP) Palladium Allyl and Methyl sigma-Bonds. A Kinetic and Computational Study M.T. Johnson, R. Johansson, M.V. Kondrashov, G. Steyl, M.S.G. Ahlquist, A. Roodt and O.F. Wendt Organometallics, Vol. 29, 3521-3529 (2010) DOI: 10.1021/om100325v

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157.

Modeling the structure and absorption spectra of stilbazolium merocyanine in polar and non-polar solvents using hybrid QM/MM techniques N. Arul Murugan, J. Kongsted, Z. Rinkevicius, K. Aidas and H. Ågren J. Phys. Chem. B, vol. 114, 13349–13357 (2010) DOI: 10.1021/jp1060717

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158.

Modelling The Visible Absorption Spectra of Copper(II) Acetylacetonate by Density Functional Theory. K. J. de Almeida. Z. Rinkevicius, O. Vahtras, A. Cesar and H. Ågren Chem. Phys. Lett. Vol. 492, pp. 14-18 (2010)

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159.

Modulation of Iridium(III) Phosphorescence via Photochromic Ligands: A Density Functional Theory Study X. Li, Q. Zhang, Y. Tu, H. Ågren and H. Tian Phys. Chem. Chem. Phys., 12 (2010) 13730–13736 DOI: 10.1039/c0cp00564a

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160.

Nonlinear optical properties of quantum dot nano-composite materials studied by solid-state theory calculations Y. Fu and H. Ågren Book chapter in "Vademecum of Computational Chemistrty", Editor-in-Chief J. Leszczynski, World Scientific (2010)

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161.

Novel Pathways for Enhancing Nonlinearity of Organics Utilizing Metal Clusters Z. Rinkevicius, J. Autschbach, A. Baev, M. Swihart, H. Ågren and P.N. Prasad J. Phys. Chem. A, vol. 114, pp. 7590-7594. (2010)

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162.

On the Mechanism of Protein Adsorption onto Hydroxylated and Nonhydroxylated TiO2 Surfaces Y. Kang, X. Li, Y. Tu, Q. Wang and H. Ågren J. Phys. Chem. C, 114 (2010) 14496–14502. DOI: 10.1021/jp1037156

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163.

Optical characterization of colloidal CdSe quantum dots in endothelial progenitor cells M. Moln\'ar, Y. Fu, P. Friberg and Y. Chen J. Nanobiotech., 8:2, 2010. DOI: 10.1186/1477-3155-8-2

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164.

Propagation of a strong x-ray pulse: Pulse compression, stimulated Raman scattering, amplified spontaneous emission, lasing without inversion, and four-wave mixing Y.-P. Sun, J.-C. Liu, C.-K. Wang and F. Gel'mukhanov Phys. Rev. A, 81, 013812 (2010) DOI: 10.1103/PhysRevA.81.013812

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165.

Recoil splitting of x-ray-induced optical fluorescence S. Gavrilyuk, Y.-P. Sun, S. Levin, H. Ågren and F. Gel'mukhanov Phys Rev A 81, 035401 (2010) DOI: 10.1103/PhysRevA.81.035401

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166.

Refinement of DNA Structures through NEXAFS Analysis: Applications on Guanine and Cytosine Nucleobases, Nucleosides and Nucleotides W. Hua, B. Gao, S. Li, H. Ågren and Y. Luo J. Phys. Chem. B, 114 (2010) 13214

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167.

Resonant X-ray Raman scattering on molecules: A benchmark study on HCl S. Carniato, R. Taïeb, L. Journel, R. Guillemin, W.C. Stolte, D. W. Lindle, F. Gel'mukhanov and M. Simon J. Electron. Spectrosc. Relat. Phenom. 181, 116 (2010) DOI: 10.1016/j.elspec.2010.02.013

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168.

Rotational Doppler effect in x-ray photoionization Y.-P. Sun, C.-K. Wang and F. Gel'mukhanov Phys. Rev. A 82, 052506 (2010) DOI: 10.1103/PhysRevA.82.052506

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169.

Soft modes in strained and unstrained rutile TiO2 P.D. Mitev, K. Hermansson, Barbara Montanari and Keith Refson Physical Review B, 81, (2010), 134303 DOI: 10.1103/PhysRevB.81.134303

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170.

Solvatochromic shift of phenol blue in water from a combined CPMD-QM/MM and Zindo approach N. Arul Murugan, Prakash Jha, Zilvinas Rinkevicius, Kenneth Ruud and Hans AAgren J. Chem. Phys.,132 (2010) 234508

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171.

Spin-flip time dependent density functional theory applied to excited states with single, double or mixed electron excitation character Z. Rinkevicius, O. Vahtras and H. Ågren J. Chem. Phys. 133, pp. 114104 (2010)

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172.

Spin-flip time dependent density functional theory for singlet-triplet splittings in σ,σ-biradicals Zilvinas Rinkevicius and Hans Ågren Chemical Physics Letters, Vol. 491, pp. 132-135 (2010)

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173.

Spin-orbit coupling in enzymatic reactions and the role of spin in biochemistry B. Minaev and H. Ågren Book chapter in "Vademecum of Computational Chemistrty", Editor-in-Chief J. Leszczynski, World Scientific (2010)

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174.

Surface-Active cis-Pinonic Acid in Atmospheric Droplets: A Molecular Dynamics Study X. Li, T. Hede, Y. Tu, C. Leck and H. Ågren J. Phys. Chem. Lett. 2010, 1, 769–773 DOI: 10.1021/jz9004784

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175.

Systematic Study of Soft-X-Ray Spectra of Poly(Dg)-Poly(Dc) and Poly(Da)-Poly(Dt) DNA Duplexes W. Hua, H. Yamane, B. Gao, J. Jiang, S. Li, H. Kato, M. Kawai, T. Hatsui, Y. Luo, N. Kosugi and H. Agren , J. Phys. Chem. B, 114 (2010) 7016

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176.

The Conical Intersection Dominates the Generation of Tropospheric Hydroxyl Radicals from NO2 and H2O Q. Fang, J. Han, J.L. Jiang, X.B. Chen and W.-H. Fang J. Phys. Chem. A 114 (2010) 4601

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177.

Theoretical Studies on Photo-Isomerizations of (6-4) and Dewar Photolesions in DNA Y. J. Ai, R.Z. Liao, S. Chen, Y. Luo and W. -H. Fang J. Phys. Chem. B, 114 (2010) 14096

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178.

Two-photon-induced x-ray emission in neon atoms Y.-P. Sun, Z. Rinkevicius, C.-K. Wang, S. Carniato, M. Simon, R. Taïeb and F. Gel'mukhanov Phys. Rev. A 82, 043430 (2010) DOI: 10.1103/PhysRevA.82.043430

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179.

Ultrasmall monodisperse NaYF4:Yb3+/Tm3+ nanocrystals with enhanced near-infrared to near-infrared upconversion photoluminescence G. Chen, T.T. Ohulchanskyy, R. Kumar, H. Ågren and P.N. Prasad ACS Nano, 4, 3163 (2010)

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180.

Valence photoionization of LiCl clusters J. Niskanen, S. Urpelainen, S. Aksela, H. Aksela, O. Vahtras, V. Carravetta and H. Agren Phys. Rev. A 81, 043401 (2010)

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181.

Vibrational Scattering Anisotropy Generated by Multichannel Quantum Interference C. Miron, V. Kimberg, P. Morin, C. Nicolas, N. Kosugi, S. Gavrilyuk and F. Gel'mukhanov Phys. Rev. Lett. 105, 093002 (2010) DOI: 10.1103/PhysRevLett.105.093002

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182.

Wave function engineering of CdSe-CdS core-shell quantum dots for enhanced electron transfer to a TiO2 substrate Z. Ning, H. Tian, H. Qin, Q. Zhang, H. Ågren, L. Sun and Y. Fu J. Phys. Chem. C 114, 15184-9 (2010) DOI: 10.1021/jp102978g

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183.

Working Mechanism for a Redox Switchable Molecular Machine Based on Cyclodextrin: A Free Energy Profiles Approach Q. Zhang, Y. Tu, H. Tian, Z. He, Y. Zhao, F. Stoddart and H. Ågren J. Phys. Chem. B, 19, 6561 (2010)

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184.

X-ray absorption spectra of graphene from first-principles simulations W. Hua, B. Gao, S. Li, H. Ågren and Y. Luo Phys. Rev. B 82 (2010) 155433

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185.

1,2-dichloro ethane in haloalkane dehalogenase protein and in water solvent: A case study of the confinement effect on structural and dynamical properties N. Arul Murugan and Hans Ågren J. Phys. Chem. B, 113, 2293 (2009)

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186.

Analysis of nasturtium TmNXG1 complexes by crystallography and molecular dynamics provides detailed insight into substrate recognition by family GH16 xyloglucan endo-transglycosylases and endo-hydrolases. Mark, P., Baumann, M.J., Eklöf, J., Gullfot, F., Michel, G., Kallas, Å., Teeri, T.T., Brumer, H. and Czjzek , M. Proteins, 75(4):820-36. (2009) DOI: 10.1002/prot.22291

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187.

Analytic ab initio calculations of Coherent anti-Stokes Raman Scattering (CARS) A. J. Thorvaldsen, L. Ferrighi, K. Ruud, H. Ågren, S. Coriani and P. Jørgensen Phys. Chem. Chem. Phys. 11, 2293 (2009)

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188.

Anharmonic OH vibrations in Mg(OH)2 (brucite): Two-dimensional calculations and crystal-induced blueshift K. Hermansson, M. M. Probst, G. Gajewski and P. D. Mitev J. Chem. Phys. 131, 244517 (2009) DOI: 10.1063/1.3266507

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189.

Binary metal and semiconductor quantum dot metamaterials with negative optical dielectric constant and compensated loss for small volume waveguides, modulators and switches E. Ponizovskaya, L. Thylen, A. Bratkovsky and Y. Fu Appl. Phys. A, vol.95, p.1029-32, 2009

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190.

Bio-nano interaction of proteins adsorbed on single-walled carbon nanotubes J. Zhong, L. Song, J. Meng, B. Gao, W.S. Chu, H.Y. Xu, Y. Luo, J.-H. Guo, A. Marcelli, S.S. Xie and Z.Y. Wu Carbon 47 (2009) 967

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191.

Chirality and diameter dependent x-ray absorption of single-walled carbon nanotubes B. Gao, Z.Y. Wu, H. Ågren and Y. Luo J. Chem. Phys. 131 (2009) 034704

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192.

Classification of Raman active modes of platinum(II) acetylides: A combined experimental and theoretical study Abdelsalam Mohammed, Boris Minaev, Hans Ågren, Mikael Lindgren and Patrick Norman Chem. Phys. Lett. 481, 209 (2009) DOI: 10.1016/j.cplett.2009.09.068 Attached: .pdf

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193.

Conformations, structural transitions and visible near infrared absorption spectra of four-, five- and six-coordinated Cu(II) aqua complexes K. J. de Almeida, N. Arul Murugan, Z. Rinkevicius, H. W. Hugosson, O. Vahtras, A. Cesar and H. Ågren PCCP, vol. 11, 508 (2009) DOI: 10.1039/b806423g

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194.

DFT study on the Raman spectra of Fe(II)-porphin V. Minaeva, B. Minaev and D. Hovorun Biopolimeri i Klitina, 25 (1) 67-72, 2009

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195.

Effect of aromatic coupling on electronic transport in bimolecular junctions L. L. Lin, J.-C. Leng, X. N. Song, Z.-L. Li, Y. Luo and C.-K. Wang J. Phys. Chem. C, 113 (2009) 14474

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196.

Electronic structure of [121]tetramantane-6-thiol on gold and silver surfaces W.-H. Zhang, B. Gao, J.-L. Yang, Z.Y. Wu, V. Carravetta and Y. Luo J. Chem. Phys. 130 (2009) 054705

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197.

Graphene Nanoribbon as a Negative Differential Resistance Device H. Ren, Q.X. Li, Y. Luo and J.-L. Yang Appl. Phys. Lett. 94 (2009) 173110. DOI: 10.1063/1.3126451

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198.

High resolution X-ray photoelectron spectroscopy on nitrogen molecules K. Ueda, R. Püttner, N.A. Cherepkov, F. Gel'mukhanov and M. Ehara Eur. Phys. J. Special Topics 169 (2009) 95-107 DOI: 10.1140/epjst/e2009-00978-7

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199.

Mechanical action of infrared light on atoms and molecules through a rectification of the electric force Y. Tu, V. Costa Felicíssimo, F. Fernandes Guimarães, H. Ågren and F. Gel'mukhanov Physica Scripta, \80, 055801 (2009) DOI: 10.1088/0031-8949/80/05/055801

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200.

Melatonin: Quantum-Chemical and Biochemical Investigation of Antioxidant Activity Zh. Velkov, Y. Velkov, B. Galunska, D. Paskalev and A. Tadjer European Journal of Medicinal Chemistry 44 (2009) 2834-2839 DOI: 10.1016/j.ejmech.2008.12.017

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201.

Modeling two photon absorption cross-sections of open shell systems Jha, P. C., Rinkevicius, Z. and Ågren , H. J. Chem. Phys., vol. 130, 014103 (2009) DOI: 10.1063/1.3054708

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202.

Multifocus Structures of Ultrashort Self-Focusing Laser Beam Observed in a Three-Photon Fluorescent Medium G.S. He, A.P. Chang, H.Y. Qin, Q. Zheng, P.N. Prasad, S. He and H. Ågren IEEE J. of Quant. Electr., 45, 816 (2009).

---

203.

Nano-Mechanically Induced Molecular Conductance Switch X.F. Li, L.L. Wang, K.Q. Chen and Y. Luo Appl. Phys. Lett., 95 (2009) 232118

---

204.

Nonlinear Optical Properties of Quantum Dots - Excitons in Nanostructures Y. Fu, S. Hellström and H. Ågren J Nonlinear Optical Physics & Materials, vol.18, p.195-226, 2009.

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205.

Optical limiting and pulse reshaping of picosecond pulse trains by fullerene C60 Y.-P. Sun, S. Gavrilyuk, J.-C. Liu, C.-K. Wang, H. Ågren and F. Gel'mukhanov J. Electron Spectrosc. Relat. Phenom., 174 (2009) 125 DOI: 10.1016/j.elspec.2009.03.010

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206.

Optical limiting for microsecond pulses S. Gavrilyuk，J. C. Liu, K. Kamada, H. Å gren and F. Gel'mukhanov J. Chem. Phys. 130, 054114 (2009) DOI: 10.1063/1.3072560 Attached: JCP_130_054114_2009.pdf

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207.

Origin of fine structures on the dissociative 1s \rightarrow σ* resonance in X-ray absorption spectra of O2 Y. Velkov, V. Kimberg, N. Kosugi, P. Sałek and F. Gel'mukhanov Chem. Phys. Lett. 476 (2009) 147 DOI: doi:10.1016/j.cplett.2009.06.016

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208.

Oxidation States of Graphene: Insights from Computational Spectroscopy W.-H. Zhang, V. Carravetta, Z.Y. Li, Y. Luo and J.-L. Yang J. Chem. Phys. 131 (2009) 244505.

---

209.

Paramagnetic Perturbation of the 19F NMR Chemical Shift in Fluorinated Cysteine by O2: A Theoretical Study X. Li, Z. Rinkevicius, Y. Tu, H. Tian and H. Ågren J. Phys. Chem. B, 113(2009), 10916–10922. DOI: 10.1021/jp902659s

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210.

Photodissociation of Phosgene: Theoretical Evidence for the Ultrafast and Synchronous Concerted Three-Body Process Q. Fang, F. Zhang, L. Shen, W.-H. Fang and Y. Luo J. Chem. Phys. 131 (2009) 164306

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211.

Photoelectron-recoil-induced rotational excitation of the B2Σ+u state in N+u T. D. Thomas, E. Kukk, ..., S. Gavrilyuk, F. Gel'mukhanov and ... Phys. Rev. A 79, 022506 (2009) DOI: 10.1103/PhysRevA.79.022506

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212.

Quantum Mechanics - Molecular Mechanics Modeling of an Enzyme Catalytic Reaction H. Hugosson and H. Ågren Chapter in the book: "Multiscale Modeling and Simulation in Science", B. Engquist, P. Lötstedt, and O. Runborg, Editors, Springer, Berlin (2009)

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213.

Radiative and nonradiative recombination of photoexcited excitons in multi-shell-coated CdSe/CdS/ZnS quantum dots Y. Fu, H. Ågren, J. M. Kowalewski, H. Brismar, J. Wu, Y. Yue, N. Dai and L. Thylén EuroPhysics Letters, 86, 37003(6) (2009)

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214.

Resonance enhanced Raman scattering from the complex electric-dipole polarizability: A theoretical study on N2 Abdelsalam Mohammed, Ågren and P. Norman Chem. Phys. Lett., 468, 119 (2009)

---

215.

Role of dynamic flexibility in computing solvatochromic properties of dye-solvent systems: ortho-betaine in water N. Arul Murugan and Hans Ågren J. Phys. Chem. A 113, 2572 (2009)

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216.

Role of Triplet States of Aryldiazonium Cations in the Meerwein Reaction B. F. Minaev and S. V. Bondarchuk Russian Journal of Applied Chemistry, 2009, Vol. 82, No. 5, pp. 840−845. DOI: 10.1134/S1070427209050176 Attached: Serg_09JPX.pdf

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217.

Simulation of Inelastic Electronic Tunneling Spectra of Adsorbates from First-Principles H. Ren, J.-L. Yang and Y. Luo J. Chem. Phys. 130 (2009) 134707

---

218.

Slowdown and compression of s strong X-ray free-electron pulse propagating through Mg vapors Y.-P. Sun, J.-C. Liu and F. Gel'mukhanov Europhysics. Letters, 87 (2009) 64002 DOI: 10.1209/0295-5075/87/64002

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219.

Solvation shell structure of cyclooctylpyranone in water solvent and its comparative structure, dynamics and dipole moment in HIV protease N. Arul Murugan, P.C. Jha and Hans Ågren , Phys. Chem. Chem. Phys., 11, 6482 - 6489, (2009) DOI: 10.1039/b902816a

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220.

Solvent Dependence on Bond Length Alternation and Charge Distribution in Phenol Blue: A Car-Parrinello Molecular Dynamics Investigation N. Arul Murugan, Z. Rinkevicius and H. Ågren J. Phys. Chem. A 113, 4833 (2009)

---

221.

Spin multiplicity dependence of nonlinear optical properties Jha, P. C., Rinkevicius, Z. and Ågren , H. ChemPhysChem. 10, 817 (2009)

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222.

Static and frequency-dependent dipole-dipole polarizabilities of all closed-shell atoms up to radium: a four-component relativistic density functional theory study R. Bast, A. Heßelmann, P. Sałek, T. Helgaker and T. Saue Chem. Phys. Chem, 9, 445 (2009)

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223.

Theoretical design of phosphorescence parameters for organic electro-luminescence devices based on Iridium complexes B. Minaev, F. De Angelis and H. Ågren Chem. Phys. 358, 245-257 (2009)

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224.

Theoretical studies of angle-resolved ion yield spectra of core-to-valence transitions of acetylene V. Kimberg, N. Kosugi and F. Gel'mukhanov J. Chem. Phys. 130, 114302 (2009) DOI: 10.1063/1.3089226

---

225.

Theoretical Study of the Cyclometalated Iridium(III) Complexes Used as Chromophores for Organic Light-Emitting Diodes B. Minaev, V. Minaeva and H. Ågren J. Phys. Chem. A 2009, 113:726-735 DOI: 10.1021 Attached: jp807429h.Ir_valja_09.pdf

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226.

Theoretical Study of Vibration Spectra of Sensitizing Dyes for Photoelectrical Converters Based on Ruthenium(II) and Iridium(III) Complexes B.F. Minaev, V.A. Minaeva, G.V. Baryshnikov, M A. Girtu and H. Ågren Russian Journal of Applied Chemistry, 2009, 82, 1211 DOI: 10.1134/S1070427209070106

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227.

Theory for vibrationally resolved two-photon circular dichroism spectra. Application to (R)-(+)-3-methylcyclopentanone N. Lin, F. Santoro, A. Rizzo, Y. Luo, X. Zhao and V. Barone J. Phys. Chem. A 113 (2009) 4198

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228.

The propagation of a strong x-ray pulse followed by pulse slowdown and compression, amplified spontaneous emission ans lasing without inversion Y.-P. Sun, J.-C. Liu and F. Gel'mukhanov J. Phys. B: At. Mol. Opt. Phys. 42 (2009) 201001 (5pp) DOI: 10.1088/0953-4075/42/20/201001

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229.

Thermal behavior of disordered phase of caffeine molecular crystal: Insights from Monte Carlo simulation studies N. Arul Murugan and Ahmed Sayeed J. Chem. Phys. 130, 204514 (2009) DOI: 10.1063/1.3144878

---

230.

Time-dependent closed and open-shell density functional theory from the perspective of partitioning techniques and projections Z. Rinkevicius, O. Vahtras and H. Ågren Journal of Molecular Structure: THEOCHEM, vol. 914, pp. 50-59 (2009) DOI: 10.1016/j.theochem.2009.05.032

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231.

Time-dependent density functional theory for resonant properties: Resonance enhanced Raman scattering from the complex electric-dipole polarizability A. Mohammed, H. Ågren and P. Norman Phys. Chem. Chem. Phys., 11, 4539 (2009)

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232.

Two and Three photon absorption of organic ionic pyrylium based materials P.C. Jha, Y. Luo, I. Polyzos, P. Persephonis and H. Ågren , J. Chem. Phys. 130, 174312 (2009)

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233.

Vibration and fluorescence spectra of dendrimers B. Minaev and M. Lindgren Sensors, 9 (3) 1937-1966, 2009

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234.

X-ray-absorption spectroscopy beyond the natural width measured in partial Auger yield mode Y. Velkov, Y. Hikosaka, E. Shigemasa, T. Kaneyasu, Y. Tamenori, J.-C. Liu and F. Gel'mukhanov Phys. Rev. A \bf 79, 022508 (2009) DOI: 10.1103/PhysRevA.79.022508

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235.

A critical examination of two-photon absorption cross-sections of some reference dyes. Jha, P. C., Wang, Y. and Ågren , H ChemPhysChem, 9, 111(2008)

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236.

A lossless negative dielectric constant from quantum dot exciton polariton Y. Fu, L. Thylén and H. Ågren Nano Letters, vol.8, p.1551-5, 2008.

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237.

A metal-wire/quantum-dot composite metamaterial with negative ε and compensated optical loss A. Bratkovsky, E. Ponizovskaya, S.-Y. Wang, P. Holmström, L. Thylén, Y. Fu and H. Ågren Appl. Phys. Lett. vol.93, p.193106(3), 2008

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238.

A supramolecular photoswitch constructed by intermolecular hydrogen bond between BTEPy and TTF­COOH Y. Feng, Q. Zhang, W. Tan, D. Zhang, Y. Tu, H. Ågren and H. Tian Chem. Phys. Lett. 455, (2008) 256-260.

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239.

Basis Set Dependence of Solute-Solvent Interaction Energy of Benzene in Water: A HF/DFT study L. Bondesson, E. Rudberg, Y. Luo and P. Sałek J. Comput. Chem. 29(11), 1725-1732 (2008) DOI: 10.1002/jcc.20930

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240.

Coherent control of population and pulse propagation beyond rotating wave approximation J.-C. Liu, V.C. Felicissimo, F.F. Guimaraes, C.-K. Wang and F. Gel'mukhanov J. Phys. B: At. Mol. Opt. Phys. 41 (2008) 074016

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241.

Computation of interior eigenvalues in electronic structure calculations facilitated by density matrix purification E.H. Rubensson and S. Zahedi J. Chem. Phys. 128, 176101 (2008) DOI: 10.1063/1.2913072

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242.

Cubic Nonlinear Optical Properties of Platinum-Terminated Polyynediyl Chains M. Samoc, G. T. Dalton, J. A. Gladysz, Q. Zheng, Y. Velkov, H. Ågren, P. Norman and Mark G. Humphrey Inorg. Chem., 2008, 47 (21), p 9946 DOI: 10.1021/ic801145c

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243.

Degenerate perturbation theory for electronic g tensors: leading-order relativistic effects Z. Rinkevicius, K. J. de Almeida, C. I. Oprea, O. Vahtras, K. Ruud and H. Ågren JCTC, vol. 4 (11), 1810-1828, (2008).

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244.

Density functional restricted-unrestricted approach for nonlinear properties: Application to electron paramagnetic resonance parameters of square planar copper complexes Z. Rinkevicius, K. J. de Almeida and O. Vahtras J. Chem. Phys. 129, 064109 (2008).

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245.

Density matrix purification with rigorous error control E.H. Rubensson, E. Rudberg and P. Sałek J. Chem. Phys. 128, 074106 (2008) DOI: 10.1063/1.2826343

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246.

Dynamic photon emission from multiphoton-excited semiconductor quantum dots T.-T. Han, Y. Fu and H. Ågren J. Appl. Phys, vol.103, p.93703(6), 2008.

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247.

Dynamic properties and optical phase conjugation of two-photon pumped and ultrashort blue stimulated emission in a chromophore solution G.S. He, H.Y. Qin, Q. Zheng, P.N. Prasad, S. Jockusch, N.J. Turro, M. Halim, D. Sames, H. Ågren and S. He Phys. Rev. A 77, 013824 (2008)

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248.

Dynamics of cooperative emissions in a cascade three-level molecular system driven by an ultrashort laser pulse Liu Ji-Cai, Wang Chun-Xin, Gel'mukhanov Faris and Wang Chuan-Kui , Chinese Phys. B 17 4211-4217 (2008) DOI: 10.1088/1674-1056/17/11/043

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249.

Effects of shape and strain distribution of quantum dots on optical transition in the quantum dot infrared photodetectors X.-F. Yang, X.-S. Chen, W. Lu and Y. Fu Nanoscale Res. Lett. vol.3, p.534-9, 2008.

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250.

Electronic circular dichroism of disulphide bridge: Ab initio quantum-chemical calculations W. Skomorowski, M. Pecul, P. Sałek and T. Helgaker J. Chem. Phys. 127, 085102 (2008)

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251.

Finite-difference time-domain simulations of exciton-polariton resonances in quantum-dot arrays Y. Zeng, Y. Fu, M. Bengtsson, X. Chen, W. Lu and H. Ågren Optics Express, vol.16, p.4507-19, 2008

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252.

Hartree-Fock calculations with linearly scaling memory usage E. Rudberg, E.H. Rubensson and P. Sałek J. Chem. Phys. 128, 184106 (2008) DOI: 10.1063/1.2918357

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253.

Homogeneous and heterogeneous solvent models for nonlinear optical properties H. Ågren and K.V. Mikkelsen Chapter in "Continuum Solvation Models in Chemical Physics", B. Menucci Ed. (2008)

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254.

Magnetic interactions in dehydrogenated Guanine-Cytosine base pair Seal, P., Jha, P. C., Ågren H. and Chakrabarti S. Chem. Phys. Letters, 465, 285 (2008).

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255.

Near-edge x-ray absorption studies of Na-doped tetracyanoethyelene films E. Carlegrim, B. Gao, A. Kanciurzewska, M.P. de Jong, Z. Wu, Y. Luo and M. Fahlman Phys. Rev. B 77 (2008) 054420

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256.

Nuclear Magnetic Shielding of the 113Cd(II) Ion in Aqua Solution: A Combined Molecular Dynamics/Density Functional Theory Study X. Li, Z. Rinkevicius, Y. Tu, H. Tian and H. Ågren J. Phys. Chem. B., 112(2008), 11347-11352. DOI: 10.1021/jp802238f

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257.

One and two photon absorption in asymmetrically substituted free-base porphyrins:A density functional theory study P.C. Jha, B. Minaev and H. Ågren J Chem Phys. 128, 074302 (2008)

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258.

Optical properties of multicoated CdSe/CdS/ZnS quantum dots for multiphoton applications T.-T. Han, Y. Fu, J. Wu, Y. Yue and N. Dai J. Phys. D: Appl. Phys. vol.41, p.115104(5), 2008

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259.

Optical reflection from excitonic quantum-dot multilayer structures Y. Fu, H. Ågren, L. Höglund, J. Y. Andersson, C. Asplund, M. Qiu and L. Thylen Appl. Phys. Lett. vol.93, p.183117(3), 2008

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260.

Organocatalytic Asymmetric Hydrophosphination of α,β-Unsaturated Aldehydes: Development, Mechanism and DFT Calculations I. Ibrahem, P. Hammar, J. Vesley, R. Rios, L. Eriksson and A. Cordova Adv. Synth. Cat. Volume 350 Issue 11-12, Pages 1875 - 1884 (2008) DOI: 10.1002/adsc.200800277

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261.

Peptide Hydrolysis by the Binuclear Zinc Enzyme Aminopeptidase from Aeromonas proteolytica: A Density Functional Theory Study S.-L. Chen, T. Marino, W.-H. Fang, N. Russo and F. Himo J. Phys. Chem. B 2008, 112, 2494-2500

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262.

Phosphoric Acid-Catalyzed Enantioselective Transfer Hydrogenation of Imines: a Density Functional Theory Study of Reaction Mechanism and Origins of Enantioselectivity T. Marcelli, P. Hammar and F. Himo Chem. Eur. J. Volume 14 Issue 28, Pages 8562 - 8571 (2008) DOI: 10.1002/chem.200800890

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263.

Properties of a bio-photovoltaic nano-device Z. Chirgwandi, I. Panas, L.G. Johansson, M. Willander, D. Winkler, B. Norden, Bengt and H. Ågren J. Phys. Chem. C 112, 18717 (2008)

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264.

Quantum molecular dynamics study of water on TiO2(110) surface W.-H. Zhang, J.-L. Yang, Y. Luo, S. Monti and V. Carravetta J. Chem. Phys. 129, 064703 (2008)

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265.

Reaction of Carboxylic Acids with Isocyanides: a Mechanistic DFT Study T. Marcelli and F. Himo Eur. J. Org. Chem. Volume 2008 Issue 28, Pages 4751 - 4754 DOI: 10.1002/ejoc.200800710

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266.

Recursive inverse factorization E.H. Rubensson, N. Bock, E. Holmström and A.M.N. Niklasson J. Chem. Phys. 128, 104105 (2008) DOI: 10.1063/1.2884921

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267.

Resonant inelastic X-ray Raman scattering induced by Rabi flopping of core holes J.-C. Liu, Y. Velkov, Z. Rinkevicius and F. Gel'mukhanov Chem. Phys. Lett. 453 (2008) 117 DOI: 10.1016/j.cplett.2008.01.023

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268.

Rotations of occupied invariant subspaces in self-consistent field calculations E.H. Rubensson, E. Rudberg and P. Sałek J. Math. Phys. 49, 032103 (2008) DOI: 10.1063/1.2884588

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269.

Searching of potential energy curves for the benzene dimer at different configurations using dispersion corrected density functional theory P.C. Jha, Z. Rinkevicius, P. Seal, S. Chakrabarti and H. Ågren Phys. Chem. Chem. Phys., 19, 2715-2721 (2008)

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270.

Single-photon core-valence double ionization of molecular oxygen E. Andersson, M. Stenrup, J. H. D. Eland, L. Hedin, M. Berglund, L. Karlsson, Å. Larson, H. Ågren, J.-E. Rubensson and R. Feifel Phys. Rev. A 78, 023409 (2008) DOI: 10.1103/PhysRevA.78.023409

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271.

Solvent dependence of conformational transition and dipole moment distribution in dichloroethane: Insight from Car-Parrinello molecular dynamics calculations. N. Arul Murugan, H. W. Hugosson and Hans Ågren JPC-B, 112, 14673(2008)

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272.

Solvent Effects on the Three-Photon Absorption of a Symmetric Charge-Transfer Molecule N. Lin, L. Ferrighi, X. Zhao, K. Ruud, A. Rizzo and Y. Luo J. Phys. Chem. B, 112 (2008) 4703.

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273.

Static and dynamic polarizabilities of (CdSe)n (n=1-16) clusters Jha, P. C., Seal, P., Sen, S., Chakrabarti, S., Ågren and H. , Computational Materials Science, 44, 728 (2008).

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274.

Static first order hyperpolarizabilities of DNA base pair: A configuration Interaction Study, Seal, P, Jha, P. C. and Chakrabarti , S J. Molecular Structure (Theochem), 855 (1), 64 (2008).

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275.

Stimulated Rayleigh-Bragg Scattering From a Two-Photon Absorbing CdSe/Cds/ZnS Quantum-Rods System: Optical Limiting and Phase-Conjugation G.S. He, K.T. Yong, H.Y Qin, Q. Zheng, P.N. Prasad, S. He and H. Ågren IEEE J. of Quantum Electronics, 44, 894 (2008)

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276.

Strong two--photon circular dichroism in helicenes: a theoretical investigation B. Jansik, A. Rizzo, H. Ågren and B. Champagne J. Theor. Chem. and Comp. 4, 457 (2008).

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277.

Structure of Diethyl Phosphate Bound to the Binuclear Metal Center of Phosphotriesterase J. Kim, Ping-Chuan Tsai, Shi-Lu Chen, F. Himo, S. C. Almo and F. M. Raushel Biochemistry 2008, 47, 9497–9504 DOI: 10.1021/bi800971v Attached: bi800971v-publication.pdf

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278.

Symmetry-forbidden x-ray Raman scattering induced by a strong infrared-laser field J.-C. Liu, Y. Velkov, Z. Rinkevicius, H. Ågren and F. Gel'mukhanov Phys Rev A 77, 043405 (2008) DOI: 10.1103/PhysRevA.77.043405

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279.

Technical aspects of quantum chemical modeling of enzymatic reactions: the case of phosphotriesterase S.-L. Chen, W.-H. Fang and F. Himo Theoretical Chemistry Accounts (2008) 120:515–522 DOI: 10.1007/s002140080430y Attached: publication-final.pdf

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280.

The C 1s and N 1s NEXAFS spectra of five azabenzenes in the gas phase G. Vall-llosera, B. Gao, M. Coreno, A. Kivimäki, M. de Simone, H. Ågren and E. Rachlew J. Chem. Phys. 128 (2008) 044316

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281.

Theoretical Investigation of the Reaction Mechanism of the Dinuclear Zinc Enzyme Dihydroorotase R. Z. Liao, J. G. Yu F. M. Raushel and F. Himo Chemistry A European Journal 2008, 14, 4287-4292 Attached: chem-aej-2008.pdf

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282.

The structural determination of an endohedral metallofullerene Gd@C82 by XANES L. Liu, B. Gao, W.S. Chu, D.L. Chen, T.D. Hu, C.R. Wang, L. Dunsch, A. Marcelli, Y. Luo and Z.Y. Wu Chem. Commu, (2008) 474.

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283.

Three-branched dendritic NLOphores, more than three times a single-strand chromophore? J. Holtmann, E. Walczuk, M. Dede, C. Wittenburg, J. Heck, G. Archetti, R. Wortmann, H.-G. Kuball, Y.-H. Wang, K. Liu and Y. Luo J. Phys. Chem. B 112 (2008) 14751

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284.

Truncation of small matrix elements based on the Euclidean norm for blocked data structures E.H. Rubensson, E. Rudberg and P. Sałek J. Comput. Chem., Volume 30 Issue 6, Pages 974 - 977 (2008) DOI: 10.1002/jcc.21120

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285.

Two-Photon Absorption of Hydrogen Bonded Octupolar Molecule Clusters K. Liu, Y.-H. Wang, Y.Q. Tu, H. Ågren and Y. Luo J. Phys. Chem. B, 112 (2008) 4387.

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286.

Variational and robust density fitting of four-center two-electron integrals in local metrics S. Reine, E. Tellgren, A. Krapp, T. Kjaergaard, T. Helgaker, B. Jansik, S. Høst and P. Sałek J. Chem. Phys. 129, 104101 (2008)

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287.

Vibronically resolved electronic circular dichroism spectra of R-(+)-3-methyl-cyclopentanone: A theoretical study N. Lin, F. Santoro, X. Zhao, A. Rizzo and V. Barone J. Phys. Chem. A 112 (2008) 12401

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288.

X-ray absorption and resonant Auger spectroscopy of O2 in the vicinity of the O 1s\rightarrow σ* resonance: Experiment and theory R. Feifel, Y. Velkov, .. F. Gel'mukhanov, L. Sorensen, M.N. Piancastelli, A. de Fanis, K. Okada, M. Kitayama, T. Tanaka, H.Tanaka and K. Ueda , J. Chem. Phys., 128, 064304 (2008) DOI: 10.1063/1.2831920

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289.

X-ray Absorption and Resonant Auger spectroscopy of O2 in the vicinity of the O1s → σ* resonance: Experiment and Theory R. Feifel, Y. Velkov, V. Carravetta, C. Angeli, R. Cimiraglia, P. Sałek, F. Gel’mukhanov, S. L. Sorensen, M. N. Piancastelli, A. De Fanis, K. Okada, M. Kitajima, T. Tanaka, H. Tanaka and K. Ueda J. Chem. Phys. \bf 128, 064304 (2008) DOI: 10.1063/1.2831920

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290.

X-Ray Absorption Measured in the Resonant Auger Scattering Mode Y. Hikosaka, Y. Velkov, E. Shigemasa, T. Kaneyasu, Y. Tamenori, J.-C. Liu and F. Gel'mukhanov Phys. Rev. Lett. \bf 101, 073001 (2008) DOI: 10.1103/PhysRevLett.101.073001

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291.

X-ray absorption of N2 accompanied by infrared-induced transitions between the ungerade and gerade core levels Y. Velkov, J.-C. Liu, C.-K. Wang and F. Gel'mukhanov J. Phys. B: At. Mol. Opt. Phys. 41 (2008) 145601. DOI: 10.1088/0953-4075/41/14/145601

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292.

X-ray absorption spectroscopy measured in resonant X-ray scattering mode: How unnatural is the resolution beyond the natural width? Y. Velkov, Y. Hikosaka, E. Shigemasa, S. Gavrilyuk and F. Gel'mukhanov Chem. Phys. Lett. 465, 153-156 (2008) DOI: 10.1016/j.cplett.2008.09.067

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293.

Aggregation Effect on Two-Photon Absorption Spectra of Octupolar Molecules K. Liu, Y.-H. Wang, Y.Q. Tu, H. Ågren and Y. Luo J. Chem.Phys. \bf 127, 026101 (2007)

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294.

A hierarchic sparse matrix data structure for large-scale Hartree-Fock/Kohn-Sham calculations E.H. Rubensson, E. Rudberg and P. Sałek J. Comput. Chem., 28, 2531 (2007) DOI: 10.1002/jcc.20691

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295.

A highly efficient ab initio tight-binding-like approximate density-functional quantum mechanical method Y. Tu, L. Nilsson and A. Laaksonen LNCS, 4699, 100 (2007)

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296.

A linear-scaling implementation of molecular electronic self-consistent field theory. P. Sałek, S. Høst, L. Thøgersen, P. Jørgensen, P. Manninen, J. Olsen, B. Jansik, S. Reine, F. Pawlowski, T. Helgaker and S. Coriani. J. Chem. Phys 126, 114110 (2007)

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297.

A linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory S. Coriani, S. Høst, B. Jansik, L. Thøgersen, J. Olsen, P. Jørgensen, S. Reine, F. Pawlowski, T. Helgaker and P. Sałek. J. Chem. Phys. 126, 154108 (2007)

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298.

A linear scaling study of solvent-solute interaction energy of drug molecules in aqua solution L. Bondesson, E. Rudberg, Y. Luo and P. Sałek J. Phys. Chem. B, 111 (34), 10320 -10328, 2007

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299.

A quantum mechanical - electrodynamical approach to nonlinear properties: Application to optical power limiting with platinum-organic compounds A. Baev, P. Welinder, R. Erlandsson, J. Henriksson, P. Norman and H. Ågren , J. of Nonlinear Optical Physics & Materials, 16, 157 (2007)

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A self-contained and portable density functional theory library for use in ab-initio quantum chemistry programs P. Sałek and A. Heßelmann J Comp. Chem, 28, 2569 (2007)

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Chain length dependence of singlet and triplet excited states of oligofluorenes: A density functional study. Jansson, E, Jha, P. C. and Ågren , H Chemical Physics, 336, 91 (2007)

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Charge exchange following the Auger electron emission from O-2 G. Prumper, X.J. Liu, T. Lischke, T. Tanaka, M. Hoshino, F. Gel'mukhanov and K. Ueda J. Electron. Spectrosc. Relat. Phenom., \bf 156 LXV-LXVI (2007).

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Core ionization potentials from self-interaction corrected Kohn-Sham orbital energies Guangde Tu, Vincenzo Carravetta, O. Vahtras and H. Ågren J. Chem. Phys. 127, 174110 (2007)

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Density Functional Theory Study of the Cinchona Thiourea- Catalyzed Henry Reaction: Mechanism and Enantioselectivity P. Hammar, T. Marcelli, H. Hiemstra and F. Himo Adv. Synth. Catal. 2007, vol. 349, no. 17-18, pp. 2537–2548 DOI: 10.1002/adsc.200700367

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Design of semiconductor CdSe-core ZnS/CdS-multishell quantum dots for multiphoton applications Y. Fu, T.-T. Han, H. Ågren, L. Lin, P. Chen, Y. Liu, G.-Q. Tang, J. Wu, Y. Yue and N. Dai Appl. Phys. Lett. vol.90, p.173102(3), 2007.

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Dynamic Interpretation of Resonant Inelastic X-ray Scattering: Ethylene and Benzene F. Hennies, S. Polyutov, I. Minkov, A. Pietzsch, M. Nagasono, F. Gel'mukhanov, L. Triguero, M.-N. Piancastelli, W. Wurth, H. Ågren and A. Föhlisch Phys. Rev. A 76, 032505 (2007)

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307.

Dynamics of multilevel molecules and pulse propagation beyond rotating wave approximation near two-photon resonance J.-C. Liu, C.-K. Wang and F. Gel'mukhanov Phys. Rev. A 76, 043422 (2007)

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Dynamics of the damping oscillator formed by the collective generation of surface polaritons for extraordinary light transmission through subwavelength hole arrays in thin metal films Y. Zeng, Y. Fu, X. Chen, W. Lu and H. Ågren Phys. Rev. B, vol.76, p.125409, 2007

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Effects due to interadsorbate interactions on the dipeptide/TiO2 surface binding mechanism investigated by molecular dynamics simulations S. Monti, V. Carravetta, W.-H. Zhang and J.-L. Yang J. Phys. Chem. C 111 (2007) 7765.

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Elastic peak of K shell excited HCl molecule: comparison HCl-DCl: experiment and theory M. Simon, L. Journel, R. Guillemin, W. C. Stolte, I. Minkov, F. Gel'mukhanov, P. Sałek, H. Ågren, S. Carniato, R. Taïeb, A. C. Hudson and D. W. Lindle J. Electron Spectrosc. Relat. Phenom., \bf 155, 91 (2007)

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Electric Field Poled Polymeric Nonlinear Optical Systems: Molecular Dynamics Simulations of Poly(Methyl Methacrylate) Doped with Disperse Red Chromophores Y. Tu, Q. Zhang and H. Ågren J. Phys. Chem. B 111, 3591 (2007)

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312.

Electronic Doppler effect in resonant Auger decay of CO molecules upon excitation near a shake-up Π resonance S. L. Sorensen, M. Kitajima, T. Tanaka, M. Hoshino, H. Tanaka, Y. Tamenori, R. Sankari, M. N. Piancastelli, K. Ueda, Y. Velkov, I. Minkov, V. Carravetta and F. Gel'mukhanov Phys Rev A 76, 062704 (2007) DOI: 10.1103/PhysRevA.76.062704

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Electronic mechanisms of molecular oxygen activation Minaev B.F. Uspehi Khimii, 76, (11) 1261-1286, 2007

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Electronic states and phosphorescence of dendron functionalized platinum(II) acetylides M. Lindgren, B. Minaev, E. Glimsdal, R. Vestberg, R. Westlund and E. Malmstroem Journal of Luminescence, 124, 302-310 (2007)

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Enantioselective Organocatalytic Hydrophosphination of α,β-Unsaturated Aldehydes I. Ibrahem, R. Rios, J. Vesely, P. Hammar, L. Eriksson, F. Himo and A. Córdova Angew. Chem. Int. Ed. 2007, 46, 4507 –4510 DOI: 10.1002/anie.200700916

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Excited states and two-photon absorption of some novel thiophenyl Pt(II)-ethynyl derivatives E. Glimsdal, M. Carlsson, B. Eliassson, B. Minaev and M. Lindgren. J. Phys. Chem. A, 111, 244-250 (2007)

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Excited States and Two-Photon Absorption of Some Novel Thiophenyl Pt(II)-Ethynyl Derivatives E. Glimsdal, M. Carlsson, B. Eliasson, B. Minaev and M. Lindgren J. Phys. Chem. A 2007, 111, 244-250 Attached: Glimsdal07.pdf

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General excitations in time-dependent density functional theory O. Vahtras and Z. Rinkevicius J. Chem. Phys. 126 (2007) 114101

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Highly efficient generation of entangled photon pair by spontaneous parametric down-conversion in defective photonic crystal Y. Zeng, Y. Fu, X. Chen, W. Lu and H. Ågren J. Opt. Soc. Am. B, vol.24, p.1365, 2007

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320.

Hydrogen bonding effects on infrared and Raman spectra of drug molecules L. Bondesson, K.V. Mikkelsen, Y. Luo, P. Garberg and H. Ågren Spectrochimica Acta A: Mol. Bio. Spectro. 66, 213 (2007)

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K-L resonant X-ray Raman scattering as a tool for potential energy surface mapping S. Carniato, R.Taieb, R. Guillemin, L. Journel, M. Simon and F. Gel'mukhanov Chem. Phys. Lett., \bf 439 (4-6), 402-406 (2007).

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Many-Photon Dynamics of Photobleaching S. Gavrilyuk, S. Polyutov, P.C. Jha, Z. Rinkevicius, H. Ågren and F. Gel'mukhanov J. Phys. Chem., A 111(2007) 11961

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Mechanism for negative differential resistance in molecular electronic devices: Local orbital symmetry matching L. Chen, Z. Hu, A. Zhao, B. Wang, Y. Luo, J.-L. Yang and J.G. Hou Phys. Rev. Lett., 99 (2007) 146803

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Modeling of EPR Parameters of Copper(II) Aqua Complexes K. J. de Almeida, Z. Rinkevicius, H. W. Hugosson, A. Cesar and H. Ågren Chemical Physics 332 (2007), pp. 176-187.

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Molecular Dynamics Simulation of Local Field Factors Q. Zhang, Y. Tu, H. Tian and H. Ågren J. Chem. Phys., 127, 014501(2007)

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Molecular dynamics simulations of conserved Hox protein hexapeptides. I. Folding behavior in water solution. H. Rundgren, P. Mark and A. Laaksonen J. Mol. Struc. (THEOCHEM) 810, 113-120. (2007)

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Molecular dynamics simulations of conserved Hox protein hexapeptides. II. Folded structures in water solution. H. Rundgren, P. Mark and A. Laaksonen J. Mol. Struc. (THEOCHEM) 805, 61-70. (2007)

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Molecular Dynamics Simulations of Polycarbonate Doped with Lemke Chromophores Q. Zhang, Y. Tu, H. Tian and H. Å gren J. Phys. Chem. B, 111, 10645 (2007)

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Non-local exchange interaction removes half-metallicity in graphene nanoribbons E. Rudberg, P. Sałek and Y. Luo Nano Letters, 8, 2211 (2007)

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On mechanisms of enhanced fluorescence in green fluorescent proteins E.B. Starikov, I. Panas, Y. Mochizuki, S. Tanaka, Y. Luo and H. Ågren Biophysical Reviews and Letters, 2, 221 (2007)

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Optical limiting of short laser pulses J.-C. Liu, C.-K. Wang and F. Gel'mukhanov Phys. Rev. A 76, 053804 (2007)

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Photoinduced Formation of N2 Molecules in Ammonium Compounds E. F. Aziz, J. Grasjoe, J. Forsberg, E. Andersson, J. Soederstroem, L. Duda, W.-H. Zhang, J.-L. Yang, S. Eisebitt, C. Bergstroem, Y. Luo, J. Nordgren, W. Eberhardt and J.-E. Rubensson J. Phys. Chem. A, 111 (2007) 9662

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Quantum chemical investigation on one- and two-photon absorption properties for a series of donor-π-acceptor-type compounds with trivalent boron as an acceptor N. Lin, X. Zhao, X.-F. Cheng and M.-H. Jiang J. Molecular Structure (Theochem), 820 (2007) 98

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Quantum Chemical Modeling of Enzymatic Reactions: The Case of 4-Oxalocrotonate Tautomerase R. Sevastik and F. Himo Bioorg. Chem, 35, 444-457, 2007

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Radiative emission from multiphoton-excited semiconductor quantum dots T.-T. Han, Y. Fu and H. Ågren J. App. Phys. vol.101, p.063712(6), 2007.

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Recipe of Polarized One-electron Potential Optimization for Development of Polarizable Force Fields. S. Nakagawa, P. Mark and H. Ågren. J. Chem. Theory Comput. (Special Issue on Polarization) 3(6), 1947-1959. (2007)

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Room-temperature photoluminescence of doped 4H-SiC film grown on AlN/Si(100) T.-T. Han, Y. Fu, H. Ågren, P. Han, Z. Qin and R. Zhang Appl. Phys. A, vol.86, p.145-9, 2007.

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Selective excitation of surface polariton Bloch waves for efficient transmission of light through a metal-thin-film sub-wavelength hole array Y. Zeng, Y. Fu, X. Chen, W. Lu and H. Ågren Phys. Rev. B, vol.76, p.035427, 2007

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Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra Guangde Tu, Z. Rinkevicius, O. Vahtras, H. Ågren, U. Ekström, P. Norman and Vincenzo Carravetta Phys. Rev. A 76, 022506 (2007)

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Solvent effects on two-photon absorption of dialkylamino substituted distyrylbenzene chromophore K. Zhao, L. Ferrighi, L. Frediani, C.-K. Wang and Y. Luo J Chem Phys 126 (2007) 204509

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Sparse Matrix Algebra for Quantum Modeling of Large Systems E.H. Rubensson, E. Rudberg and P. Sałek Lecture Notes in Computer Science, 4699, 90-99 (2007) DOI: 10.1007/978-3-540-75755-9_11 Attached: para06-art.pdf

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Structural and electronic properties of polyacetylene and polyyne from hybrid and Coulomb-attenuated density functionals M. J. G. Peach, E. I. Tellgren, P. Sałek, T. Helgaker and D. J. Tozer J Phys Chem B, 111, 11930 (2007)

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Structural conformation in a poly (ethylene oxide) film obtained from X-ray emission spectroscopy (XES) S. Kashtanov, G. V. Zhuang, A. Augustsson, J. Nordgren, Y. Luo, P. N. Ross and J.-G. Guo J. Phys. Chem. B, 111 (2007) 11658.

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Structure-Property Relationship in Organometallic Compounds Regarding SHG J. Heck, M. H. Prosenc, T. Meyer-Friedrichsen, J. Holtmann, E. Walczuk, M. Dede, T. Farrell, A. R. Manning, H.-G. Kuball, G. Archetti, Y.-H. Wang, K. Liu and Y. Luo Proc. SPIE, 6653, (2007) 66530R

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Surface-plasmon-assisted electromagnetic field enhancement in semiconductor quantum dots Y. Fu, Y. Zeng and H. Ågren Appl. Phys. A, vol.87, p.167-9, 2007.

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Theoretical study of neutral and reduced hexacyanobutadiene C.I. Oprea, A. Damian and M.A. Girtu J. Mol. Stuct. - THEOCHEM 804, 111 (2007)

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Theoretical Study of the Phosphotriesterase Reaction Mechanism S.-L. Chen, W.-H. Fang and F. Himo J. Phys. Chem. B 2007, 111, 1253. DOI: 10.1021/jp068500n Attached: jp068500n.pdf

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Theory of resonant inelastic X-ray scattering (RIXS) spectra F. Gel'mukhanov J. Electron. Spectrosc. Relat. Phenom.,\bf 156 XXI-XXI (2007).

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Time-dependent density functional calculations of phosphorescence parameters for \emphfac-tris(2-phenylpyridine) iridium E. Jansson, B. Minaev, S. Schrader and H. Ågren Chem. Phys., 333, 157-167 (2007) Attached: sdarticle(3).pdf

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Time-dependent density functional theory for nonlinear properties of open-shell systems Z. Rinkevicius, P. Chandra Jha, C. I. Oprea, O. Vahtras and H. Ågren J. Chem. Phys. 127, 114101 (2007)

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Ultrafast nuclear motion in Cl 1s core-excited HCl and DCl probed by resonant inelastic X-ray scattering: Experiment and theory L. Journel, R. Guillemin, W.C. Stolte, S. Carniato, R. Taieb, I. Minkov, F. Gel'mukhanov, P. Sałek, H. Ågren, A. Hudson, D.W. Lindle and M. Simon J. Electron. Spectrosc. Relat. Phenom., \bf 156 XLIV-XLIV (2007).

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Young's double-slit experiment using core-level photoemission from N2 G. Prumper, X.J. Liu, T. Lischke, T. Tanaka, H.Tanaka, M. Hoshino, S.K. Semenov, N.A. Cherepkov. V. Kimberg, F. Gel'mukhanov and K. Ueda J. Electron. Spectrosc. Relat. Phenom., \bf 156 LXVI-LXVI (2007).

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Young's double-slit experiment using two-center core-level photoemission X, J, Liu, G. Prumper, F. Gel'mukhanov, N. Cherepkov, H. Tanaka and K. Ueda J. Electron. Spectrosc. Relat. Phenom.,\bf 156 XXXIII-XXXIII (2007).

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Young's double-slit experiment using two-center core-level photoemission: photoelectron recoil effects F. Gel'mukhanov, V. Kimberg, X.-J. Liu, G. Prümper, T. Tanaka, M. Hoshino, H. Tanaka and K. Ueda J. Electron Spectrosc. Relat. Phenom., 156-158, 265 (2007)

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Young's double-slit experiment using two-center core-level photoemission: photoelectron scattering effects X.-J. Liu, G. Prümper, F. Gel'mukhanov, N.A. Cherepkov, H. Tanaka and K. Ueda J. Electron Spectrosc. Relat. Phenom., 156-158, 73 (2007)

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A Butterfly effect as a clue to the unique Photophysics of Thioxanthone O. Rubio-Pons, L. Serrano-Andres, D. Burget and P. Jacques J. of Photochem and Photobio. A: Chemistry, 179, 298 (2006)

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Advancing conjugated polymers into nanometer-scale devices W.P. Hu, H. Nakashima, E.J. Wang, K. Furukawa, H.X. Li, Y. Luo, Z.G. Shuai, Y. Kashimura, Y.Q. Liu and K. Torimitsu Pure Appl. Chem., 78 (2006) 1803.

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Aggregation-enhanced luminescence and vibronic coupling of silole molecules from first principles S.-W. Yin, Q. Peng, Z. Shuai, W.-H. Fan, Y.-H. Wang and Y. Luo Phys. Rev. B, 73 (2006) 205409

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A polarization propagator for X-ray spectra U. Ekstrom, P. Norman, V. Carravetta and H. Ågren Phys. Rev. Letters, 97, 143001 (2006).

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Application of density functional theory for studies of excited states and phosphorescence of platinum(II)acetylides B. Minaev, E. Jansson and Mikael Lindgren J. Chem. Phys., \bf 125, 094306 (2006)

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Assessment of a Coulomb-attenuated exchange-correlation energy functional M. J. G. Peach, T. Helgaker, P. Sałek, T. W Keal, O. B. Lutnæs, D. J. Tozer and N. C Handy PCCP 2006, 8(5), 558 - 562 DOI: 10.1039/b511865d Attached: 38-camb3lyp-investigation.pdf

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Benchmarking Two-Photon Absorption With CC3 Quadratic Response Theory, and Comparison With Density Functional Response Theory M. J. Paterson, O. Christiansen, F. Pawlowski, P. Jørgensen, C. Hättig, T. Helgaker and P. Sałek. J. Chem. Phys, 124, 054322 (2006)

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Catalysed low temperature H2 release from nitrogen heterocycles A. Moores, M. Poyatos, Y. Luo and R. H. Crabtree New J. Chem. 30 (2006) 1675

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Chapter 5 Quantum Effects and Nanofabrications in Scaling Metal-Oxide-Semiconductor Devices, in Handbook of Semiconductor, Edited by A. A. Balandin and K. L. Wang Y. Fu, M. Willander and Q.-X. Xu American Scientific Publishers, 2006. vol.5. p.229–56.

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Choice of exchange-correlation functional for computing NMR indirect spin­-spin coupling constants. T. W. Keal, T. Helgaker, P. Sałek and D. J. Tozer Chem. Phys. Lett. 425, 163-166 (2006)

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Complete band gaps in three-dimensional quantum-dot photonic crystals Y. Zeng, Y. Fu, X. Chen, W. Lu and H. Ågren Phys. Rev. B, vol.74, p.115325, 2006.

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Density functional study of triazole and thiadiazole systems as electron transporting materials. Jansson, E, Jha, P. C. and Ågren , H Chemical Physics, 330, 166 (2006)

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Density functional theory calculations of hydrogen bonding energies of drug molecules L. Bondesson, K. V. Mikkelsen, Y. Luo, P. Garberg and H. Ågren J. Mol. Struct. (THEOCHEM) 776 (2006) 81

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Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of push-pull phenylpolyenes in solution L. Ferrighi, L. Frediani, C. Cappelli, P. Sałek, H. Ågren, T. Helgaker and K. Ruud Chem. Phys. Lett. 425(4-6), 267-272 (2006).

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Density Functional Theory Study of Vibronic Structure of the First Absorption Qx Band in Free-Base Porphin B. Minaev, Y.-H. Wang, C.-K. Wang, Y. Luo and H. Ågren Spectrochimica Acta A: Mol. Bio. Spectro. 65 (2006) 308

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Determination of the chemical potential and HOMO/LUMO orbitals in density purification methods E.H. Rubensson and H.J.Aa. Jensen Chem. Phys. Lett. 432, 591-594 (2006) DOI: 10.1016/j.cplett.2006.10.090

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Dynamic analysis of multiple-photon optical processes in semiconductor quantum dots Y. Fu, T.-T. Han, Y. Luo and H. Ågren J. Phys.: Condens. Matter, vol.18, p.9071-9082, 2006.

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Dynamics of cavityless lasing generated by ultra-fast multi-photon excitation V. Kimberg, S. Polyutov, F. Gel'mukhanov, H. Ågren, A. Baev, Q. Zheng and G. He Phys. Rev. A, 74, 033814 (2006)

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Effective dielectric constant of two-dimensional photonic crystals in optical bands Y. Zeng, Y. Fu, X. Chen and W. Lu Solid State Communications, vol.138, p.205, 2006.

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Effects of Conjugation Length, Electron Donor and Acceptor Strengths on Two-Photon Absorption Cross Sections of Asymmetric Zinc-Porphyrin Derivatives O. Rubio-Pons, Y. Luo and H. Ågren J. Chem. Phys., 124 (2006) 094310

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Efficient ab initio tight-binding-like method for electronic structure calculations Y. Tu, S. P. Jacobsson and A. Laaksonen Phys. Rev. B 74, 205104 (2006)

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Efficient implementation of the fast multipole method E. Rudberg and P. Sałek J. Chem. Phys. 125, 084106 (2006)

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Electron Transport in Self-assembled Conjugated Polymer Molecular Junctions W. Hu, J. Jiang, H. Nakashima, Y. Luo, K. Chen, Z. Shuai, K. Furukawa, W. Lu, Y. Liu, D. Zhu and K. Torimitsu Phys. Rev. Lett. 96 (2006) 027801

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Electron wave packet transmission through a Si quantum wire under the influence of an ionized impurity scattering potential Y. Fu and O. Engström Journal of Nanoelectronics and Optoelectronics, vol.1, p.108-13, 2006

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Energy band structure and spectral gain characteristics of dilute-nitride zincblende InGaNAs quantum wells embedded in GaAs and GaNAs barriers Y. Fu, Y.-Q. Wei, X.-D. Wang, M. Sadeghi, S.-M. Wang and A. Larsson J. Appl. Phys. vol.100, p.073105(6), 2006.

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Evaluation of low-scaling methods for calculation of phosphorescence parameters E. Jansson, P. Norman, B. Minaev and H. Ågren J. Chem. Phys. 124 (11), 114106 (2006)

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Exciton polaritons of nano-spherical-particle photonic crystals in compound lattices Y. Zeng, X.S. Chen, W. Lu and Y. Fu Euro. Phys. J. B, vol.49, p.313, 2006.

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Extended plane-wave-based transfer-matrix approach to simulating dispersive photonic crystals Y. Zeng, Y. Fu, X. Chen, W. Lu and H. Ågren Solid State Communications, vol.139, p.328, 2006 .

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Femtosecond nuclear motion of HCl probed by resonant x-ray Raman scattering in the Cl 1s region. M. Simon, L. Journel, R. Guillemin, W. C. Stolte, I. Minkov, F. Gel'mukhanov, P. Sałek, H. Ågren, S. Carniato, R. Taib, A. C. Hudson and D. W. Lindle Phys. Rev. A 73, 020706(R) (2006)

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Heisenberg exchange in dinuclear manganese complexes: A density functional theory study E. Rudberg, P. Sałek, Z. Rinkevicius and H. Ågren J. Chem. Theory and Comput. 2(4), 981-989 (2006)

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Interference modulation in the vibrationally resolved photoionization of the 1 sigma(g) and 1 sigma(u) core levels of the N-2 molecule Semenov SK, Cherepkov NA, Matsumoto M, Hatamoto T, Liu XJ, Prümper G, Tanaka T, Hoashino M, Tanaka H, Gel'mukhanov F and Ueda K J. Phys. B: At.Mol.Opt.Phys. 39, L261-L267 (2006)

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Ion-pair formation in electron recombination with H3+ Å. Larson, J. Roos and A. E. Orel Phil Trans. R. Soc. A 364 2999 (2006) Attached: h3ionpfinal2.pdf

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Kohn-Sham time-dependent density functional theory with applications to linear and nonlinear properties D. Jonsson, O. Vahtras, B. Jansik, Z. Rinkevicius, P. Salek and H. Å gren Chapter in the book: "Non-linear optical responses of molecules, solids and liquids: Methods and applications'',M. Papadopoulos, editor, Kluvert, (2005). (2006)

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Light coupling for single-mode photonic crystal waveguides Y. Wu, X. Chen, Y. Zeng and W. Lu Physica E, vol.35, p.93-98, 2006

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Modeling of Non-linear Optic Properties of Guest-Host Systems H. Ågren and Y. Tu Nonlinear Optics and Quantum Optics, \bf 35, No 1-3. (2006)

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Molecular dynamics simulations applied to electric field induced second harmonic generation in dipolar chromophore solutions Y. Tu, Y. Luo and H. Ågren J. Phys. Chem. B \bf 110, 8971 (2006)

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Multi-photon excitation of quantum dots by ultra-short and ultra-intense laser pulses Y. Fu, T.-T. Han, Y. Luo and H. Ågren Appl. Phys. Lett. vol.88, p.221114(3), 2006

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Multiple-photon spectrum of CdS semiconductor quantum dots for bioimaging Y. Fu, Y. Luo and H. Ågren Thin Solid Films, vol.515, p.842-5, 2006.

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Nanoscale excitonic-plasmonic optical waveguiding by metal-coated quantum dots Y. Fu, Y. Zeng, E. Berglind, L. Thylén and H. Ågren Proceedings of International Symposium on Biophotonics, Nanophotonics and Metamaterials, 2006. p.426-31.

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Nonlinear pulse propagation in many-photon active media A. Baev, S. Polyutov, I. Minkov, F. Gel'mukhanov and H. Ågren Nonlinear optical properties of matter: From molecules to.., p.211-250, Springer (2006)

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Optical Limiting in defective quadratic nonlinear photonic crystals Y. Zeng, X. Chen and W. Lu J. Appl. Phys. vol.99, p.123107, 2006.

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Optical properties of two-dimensional negative-phase-velocity-medium photonic crystals Y. Zeng, Y. Fu, X. S. Chen, W. Lu and H. Ågren Phys. Rev. E, vol.73, p.066625, 2006.

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Optical transmission and waveguiding by excitonic quantum dot lattices Y. Fu, E. Berglind, L. Thylėn and H. Ågren Journal of the Optical Society of America [JOSA B], vol.23, p.2441-7, 2006.

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Origin invariant approaches to the calculation of two-photon circular dichroism A. Rizzo, B. Jans\ík, A. Rizzo, T. Bondo-Pedersen and H. Ågren J. Chem. Phys., 125, 064113 (2006)

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Phase sensitive wave packet dynamics caused by break down of rotating wave approximation. V. Kimberg, F. F. Guimaraes, V.C. Felicissimo and F. Gel'mukhanov Phys. Rev. A 73, 023409 (2006)

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Possible electronic mechanisms of generation and quenching of luminescence of singlet oxygen in the course of photodynamic therapy: ab initio study. B.F. Minaev and L.B. Yashchuk Biopolymers and Cell, 22, 231-235, 2006

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Proton Transfer Mediated by the Vibronic Coupling in Oxygen Core Ionized States of Glyoxalmonoxime Studied by Infrared-X-ray Pump-Probe Spectroscopy V. C. Felicissimo, F. F. Guimaraes, A. Cesar, F. Gel'mukhanov and H. Ågren J. Phys. Chem. A. 110, 12805-12813. (2006)

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Pump-probe spectroscopy of molecules driven by infrared field in both ground and excited electronic states F. F. Guimaraes and F. Gel'mukhanov J. Chem. Phys. 125, 204313 (2006)

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Quantum-classical modeling of nonlinear pulse propagation in a dissolved two-photon active chromophore A. Baev, P. Sałek, F. Gel'mukhanov and H. Ågren J. Phys. Chem. B, 110, 5379 (2006).

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Renner-Teller effects in HCO+ dissociative recombination I. A. Mikhaylov, V. Kokoouline, Å. Larson, S. Tonzani and C. H. Greene Phys. Rev. A, 74 032707 (2006) Attached: Mikhailov_Kokoouline_Larson_Tonzani_Greene_PRA.pdf

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Resonant LII,III x-ray Raman scattering from HCl C. Såthe, F. F. Guimaraes, J.-E. Rubensson, J. Nordgren, A. Agui, J. Guo, U. Ekström, P. Norman, F. Gel'mukhanov and H. Ågren Phys. Rev. A 74, 062512 (2006)

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Role of recoil effect in two-center interference in X-ray photoionization K. Ueda, X.-J. Liu, G. Prümper, T. Lischke, T. Tanaka, M. Hoshino, H. Tanaka, I. Minkov, V. Kimberg and F. Gel'mukhanov Chem. Phys. 329, 329-337 (2006)

---

408.

Self-sustained pulsation of amplified spontaneous emission of molecules in solution S. Polyutov, V. Kimberg, A. Baev, F. Gel'mukhanov and H. Ågren J Phys B: At. Mol. Opt. Phys. 39, 215-227 (2006)

---

409.

Solvation of N3- at the water surface: the Polarizable Continuum Model approach L. Bondesson, L. Frediani, H. Ågren and B. Menucci. J. Phys. Chem., B 110 (2006) 11361

---

410.

Solvent effects on biomolecular dynamics simulations: A comparison between TIP3P, SPC and SPC/E water models acting on the Glucocorticoid receptor DNA-binding domain. J. Bredenberg, P. Mark and L. Nilsson In "Modern Methods for Theoretical Physical Chemistry of Biopolymers" Edited by (2006)

---

411.

Spin density calculations for two electron-acceptor constituents of molecular magnets: tetracyanoethylene and hexacyanobutadiene C.I. Oprea, A. Damian and M.A. Girtu J. Optoelectron. Adv. M. 8, 191 (2006)

---

412.

Studies of bromine modified single-walled carbon nanotubes using photoelectron spectroscopy and density-functional theory B. Gao, J. Zhong, L. Song, Z.Y. Wu, S.S. Xie, H.J. Qian, Y.H. Dong and Y. Luo Rad. Phys. Chem. 75 (2006) 1939

---

413.

Study of infrared spectrum of the 17-betha-estradiol using quantum chemical density functional method Minaev B.F. and Minaeva V.A. Biopolymers and Cell, 22 (5):363-374 (2006)

---

414.

Study of singlet-triplet transitions in the ozone molecule using the multiconfigurational self-consistent field theory B.F. Minaev and E.M. Khomenko High Energy Chemistry, 40, 230-233 (2006)

---

415.

The Electronic Structure of Iron Phthalocyanine probed by means of PES, XAS and DFT calculations J. Å hlund, K. Nilson, J. Schiessling, L. Kjeldgaard, S. Berner, N. M å rtensson, C. Puglia, B. Brena, M. Nyberg and Y. Luo J. Chem. Phys. 125 (2006) 034709

---

416.

Theoretical simulations of clamping levels in optical power limiting A. Baev, P. Norman. J. Henriksson and H. Ågren J. Phys. Chem. B, 110, 20912 (2006).

---

417.

Theoretical study of phosphorescence in dye doped light emitting diodes B. Minaev, E. Jansson, H. Ågren and S. Schrader J. Chem. Phys., \bf 125, 234704 (2006)

---

418.

Theoretical Study of the Methyl Transfer in Guanidinoacetate Methyltransferase. P. Velichkova and F. Himo J. Phys. Chem. B 110 (1), 16-19 (2006) Attached: GAMT-JPhysChemB.pdf

---

419.

Time-dependent density functional theory with the generalized restricted-unrestricted approach C. I. Oprea, L. Telyatnyk, Z. Rinkevicius, O. Vahtras and H. Ågren Journal of Chemical Physics, 124, 174103 (2006).

---

420.

Time-dependent DFT calculations of core electron shake-up states of metal-(free)-phthalocyanines B. Brena and Y. Luo Rad. Phys. Chem. 75 (2006) 1578.

---

421.

Towards black-box linear scaling optimization in Hartree-Fock and Kohn-Sham theories. S. Høst, J. Olsen, B. Jansik, P. Jørgensen, S. Reine, T. Helgaker, P. Sałek and S. Coriani Lecture Series on Computer and Computational Sciences, Vol 1. 2006. Attached: mau3.pdf

---

422.

Triplet energies of π-conjugated polymers Jha P. C., Jansson, E. and Ågren , H Chem. Phys. Lett., 424, 23 (2006)

---

423.

Young's double-slit experiment using core-level photoemission from N-2: revisiting Cohen-Fano's two-centre interference phenomenon Liu XJ, Cherepkov NA, Semenov SK, Kimberg V, Gel'mukhanov F, Prüumper G, Lischke T, Tanaka T, Hoshino M, Tanaka H and Ueda K J. Phys.B: At. Mol. Opt. Phys., 39, 4801-4817 (2006)

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424.

Ab initio Calculations of Vibronic Activity in Phosphorescence Microwave Double Resonance Spectra of para-Dichlorobenzene. O. Rubio-Pons, B. Minaev, O. Loboda and H. Ågren. Theor. Chem. Accounts, 113, 15, (2005)

---

425.

Ab initio study of low-lying triplet states of the lithium dimer B. Minaev Spectrochimica Acta, Part A, 62, 790-799, 2005 Attached: scienceLi2

---

426.

Ab initio study of the two-photon circular dichroism in chiral natural aminoacids B. Jansik, A. Rizzo and H. Ågren J. Phys. Chem. B, 111, 446, (2007) (2005)

---

427.

A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities P. Sałek, T. Helgaker, O. Vahtras, H. Ågren, D. Jonsson and J. Gauss Mol. Phys. 103 (2-3) 439-450 (2005)

---

428.

Angular anisotropy of delay time of short pulses in impurity band based photonic crystals V. Kimberg, F. Gel'mukhanov and H. Ågren J. Opt. A.: Pure Appl.Opt. 7, 118-122 (2005)

---

429.

A theoretical study of the role of the hydrogen bond on core ionization of the water dimer V.C. Felicissimo, I. Minkov, F.F. Guimaraes, F. Gel'mukhanov, A. Cesar and H. Ågren Chem. Phys. 312, 311 (2005)

---

430.

Bi-directional description of amplified spontaneous emission induced by three-photon absorption A. Baev, V. Kimberg, S. Polyutov, F. Gel'mukhanov and H. Ågren J. of Opt. Soc. of Am. B 22, 385-393 (2005)

---

431.

Calculation of properties of the ozone molecule by the multiconfigurational self-consistent field method B.F. Minaev and E.M. Khomenko Journal of Applied Spectroscopy, 72, 781-785 (2005)

---

432.

Calculations of two-photon charge-transfer excitations using Coulomb-attenuated density-functional theory E. Rudberg, P. Sałek, T. Helgaker and H. Ågren J. Chem. Phys. 123, 184108 (2005)

---

433.

Can octupolar molecules be poled by an external electric field? Y. Tu, Y. Luo and H. Ågren J. Phys. Chem. B \bf 109,16730 (2005)

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434.

Catalytic Mechanism of Limonene Epoxide Hydrolase, a Theoretical Study. K. H. Hopmann, B. M. Hallberg and F. Himo J. Am. Chem. Soc., 127(41) 14339-14347 (2005)

---

435.

Characterization of the electronic structures of C50Cl10 by means of soft x-ray spectroscopies B. Brena and Y. Luo J. Chem. Phys.. 123 (2005) 244305

---

436.

Charge-transfer Zn-porphyrin derivatives with large two-photon absoprtion cross sections at fundamental wavelengths of 1.3 ï¿œ1.5 \mum Y. Luo, O. Rubio-Pons, J.-D. Guo and H. Ågren J. Chem. Phys. 122 (2005) 096101

---

437.

Chemical and electronic structures of liquid methanol from X-ray emission spectroscopy and density functional theory S. Kashtanov, A. Augustson, J.-E. Rubensson, J. Nordgren, H. Ågren, J.-H. Guo and Y. Luo Phys. Rev. B 71 (2005) 104205

---

438.

Conformation dependence of electronic structures of poly(ethylene oxyde) B. Brena, G. Zhuang, A. Augustsson, J. Nordgren, J.-H Guo, P. N. Ross and Y. Luo J. Phys. Chem. B, 109 (2005) 7907

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439.

Copper(1)-Catalyzed Synthesis of Azoles, DFT Study Predicts Unprecedented Reactivity and Intermediates F. Himo, T. Lovell, R. Hilgraf, V.V. Rostovtsev, L. Noodleman, K.B. Sharpless and V.V. Fokin J. Am. Chem. Soc. 127, 210-216 (2005)

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440.

Core-excitations of biphenyl I. Minkov, F. Gel'mukhanov, R. Friedlein, C. Suess, W.R. Salaneck and H. Ågren J. Phys. Chem A, 109 (2005) 1330.

---

441.

Cubic response functions in time-dependent density functional theory B. Jansik, P. Sałek, D. Jonsson, O. Vahtras and H. Ågren J. Chem. Phys. 122, 054107 (2005)

---

442.

Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase A. Rizzo, C. Cappelli, B. Jansik, D. Jonsson, P. Sałek, S. Coriani, D. J. D. Wilson, T. Helgaker and H. Ågren J. Chem. Phys, 122, 234314 (2005)

---

443.

Density functional theory study of indirect nuclear spin-spin coupling constants with spin-orbit corrections C. I. Oprea, Z. Rinkevicius, O. Vahtras, H. Ågren and K. Ruud J. Chem. Phys. , \bf 123, 014101 (2005)

---

444.

Electronic structure of a vapor-deposited metal-free phthalocyanine thin film Y. Alfredsson, B. Brena, K. Nilson, J. Ã hlund, L. Kjeldgaard, M. Nyberg, Y. Luo, N. MÃ¥rtensson, A. Sandell, C. Puglia and H. Siegbahn J. Chem. Phys., 122 (2005) 214723

---

445.

Electronic structure of carbon nitride thin films studied by X-ray spectroscopy techniques N. Hellgren, J.-H. Guo, Y. Luo, C. Såthe, A. Agui, S. Kashtanov, J. Nordgren, H. Ågren and J.-E. Sundgren Thin Solid Films, 471 (2005) 19

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446.

Enhancement of the recoil effect in x-ray photoelectron spectra of molecules driven by strong IR field V. C. Felicissimo, F. F. Guimaraes and F. Gel'mukhanov Phys. Rev. A 72, 023414 (2005)

---

447.

Functional and basis set dependence of K-edge shake-up spectra of molecules B. Brena, S. Carniato and Y. Luo J. Chem. Phys., 122 (2005) 184316

---

448.

Hybrid density functional theory calculations of near-edge X-ray absorption fine structures spectra: Applications on benzonitrile gas phase S. Carniato, V. Ilakovac, J. -J. Gallet, E. Kukk and Y. Luo Phys. Rev. A, 71 (2005) 022511

---

449.

Indirect effect of invironment molecules on the sensitized luminescence of oxygen. B.F. Minaev and G.I. Kobzev Russian Journal of Physical Chemistry, 79, S166-S171, 2005

---

450.

Infrared--x-ray pump-probe spectroscopy of the NO molecule F. F. Guimaraes, V. Kimberg, V. C. Felicissimo, F. Gel'mukhanov, A. Cesar and H. Ågren Phys. Rev. A 72, 012714 (2005)

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451.

Intensity of Singlet–Triplet Transitions in C60 Fullerene Calculated on the Basis of the Time-Dependent Density Functional Theory and Taking into Account the Quadratic Response B. F. Minaev Optics and Spectroscopy, Vol. 98, No. 3, 2005, pp. 336–340. Attached: C60.pdf

---

452.

Interplay of one- and two-step channels in electro-vibrational two-photon absorption S. Polyutov, I. Minkov, F. Gel'mukhanov and H. Ågren J Phys Chem A 109, 9507 (2005)

---

453.

Linear response at the 4-component relativistic density-functional level: application to the frequency-dependent dipole moment polarizability of Hg, AuH and PtH. P. Sałek, T. Helgaker and T. Saue Chem. Phys., 311(1) 187-201 (2005)

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454.

Making silole photovoltaically active by attaching carbazolyl donor groups to the silolyl acceptor core B. Mi, Y. Dong, Z. Li, J.W.Y. Lam, M. HÀußler, H.H.Y. Sung, H.S. Kwok, Y. Dong, I.D. Williams, Y. Liu, Y. Luo, Z. Shuai, D.B. Zhu and B.Z. Tang Chem. Commun. (2005) 3583

---

455.

Methyl Transfer in Glycine N-Methyltransferase, a Theoretical Study. P. Velichkova and F. Himo J. Phys. Chem. B, 109, 8216, 2005. Attached: GNMT-JPhysChemB.pdf

---

456.

Modeling non-linear optical effects in guest-host systems H. Ågren, Y. Tu and Y. Luo Chin. Opt. Lett. 3, 17 (2005)

---

457.

Multi-photon Absorption of Molecules P. Cronstrand, Y. Luo and H. Ågren Adv. Quantum Chem., 50 (2005) 1

---

458.

N-K near edge X-ray absorption fine structures of acetonitrile in gas phase S. Carniato, R. Taieb, E. Kukk, Y. Luo and B. Brena J. Chem. Phys. 123 (2005) 214301.

---

459.

Non-Adiabatic Effects in Resonant Inelastic X-ray Scattering F. Hennies, S. Polyutov, I. Minkov, A. Pietzsch, M. Nagasono, F. Gel'mukhanov, L. Triguero, M.-N. Piancastelli, W. Wurth, H. Ågren and A. Föhlisch Phys. Rev. Lett. 95, 163002 (2005)

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460.

Phase sensitive X-ray absorption driven by strong infrared fields F. F. Guimaraes, V. Kimberg, V. C. Felicissimo, F. Gel'mukhanov, A. Cesar and H. Ågren Phys. Rev. A 71, 043407 (2005)

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461.

Probing through-bond and through-space interactions by means of near-edge X-ray absorption spectroscopy. A theoretical study on non-conjugated diene molecules V. C. Felicissimo, A. Cesar, Y. Luo, F. Gel'mukhanov and H. Ågren J. Phys. Chem. A 109, 7385 (2005)

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462.

Quantum chemical modeling of radiation damage to DNA components during inelastic interaction with slow electrons. Irradiation of deoxyribose. Minaev B.F., Yevtukhov Y.V. and Minaeva V.A. Biopolymers and Cell, 21 (4):351-357 (2005)

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463.

Quantum chemical studies of three-photon absorption of some stilbenoid chromophores. P. Sałek, H. Ågren, A. Baev and P. N. Prasad. J. Phys. Chem A 109, 11037, (2005)

---

464.

Quantum wave packet revivals in IR + X-ray pump-probe spectroscopy F. F. Guimaraes, F. Gel'mukhanov, A. Cesar and H. Ågren Chem. Phys. Lett. 405, 398 (2005)

---

465.

Response theory calculations of two-photon circular dichroism B. Jansik, A. Rizzo and H. Ågren Chem. Phys. Lett., 414, 461 (2005)

---

466.

Restricted density functional response theory for open-shell systems Z. Rinkevicius, L. Telyatnyk and O. Vahtras in Adv. Quant. Chem. (ed. Hans Jensen), vol 50, p. 231, 2005

---

467.

Second-harmonic generation of solvated molecules using multi-configurational self-consistent field quadratic response theory L. Frediani. H. Ågren, L. Ferrighi and K. Ruud J.Chem. Phys. 123, 144117 (2005)

---

468.

Single crystalline submicrotubes from small organic molecules Y.S. Zhao, W.S. Yang, D.B. Xiao, X.H. Sheng, X. Yang, Z.G. Shuai, Y. Luo and J. N. Yao Chem. Mater. 17 (2005) 6430

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469.

Solvent effects on vibronic one-photon absorption profiles of dioxaborine heterocycles Y. -H. Wang, C. -K. Wang, M. Halik, S. R. Marder and Y. Luo J. Chem. Phys., 123 (2005) 194311

---

470.

Spectral profiles of two-photon absorption: Coherent versus two-step two-photon absorption S. Polyutov I. Minkov F. Gel'mukhanov, K. Kamada, A. Baev and H. Ågren Mater. Res. Soc. Symp. Proc. v.846, Warrendale, PA , 2005, DD1.2

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471.

Structures, electronic states, photoluminescence, and carrier transport properties of 1,1-disubstituted 2,3,4,5-tetraphenylsiloles G. Yu, S. Yin, Y. Liu, J. Chen, X. Xu, X. Sun, D. Ma, X. Zhan, Q. Peng, Z. Shuai, B. Tang, D. Zhu, W.-H. Fang and Y. Luo J. Am. Chem. Soc. 127 (2005) 6335

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472.

Systematic Sparse Matrix Error Control for Linear Scaling Electronic Structure Calculations E.H. Rubensson and P. Sałek J. Comp. Chem. 26, 1628-1637 (2005) DOI: 10.1002/jcc.20315

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473.

The interactions of cations and liquid water studied by resonantly excited soft-x-ray emission spectroscopy J.-H. Guo A. Augustsson J. Nordgren S. Kashtanov Y. Luo J. Elec. Spec. Rel. Phen. 144-147 (2005) 287

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474.

Theoretical study of the triplet state properties of free-base porphin O. Loboda, I. Tunell, B. F. Minaev and H. Ågren Chem. Phys. 312, 299 (2005)

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475.

The Origin of Stereoselectivity in Primary Amino Acid Catalyzed Intermolecular Aldol Reactions A. Bassan, W. Zou, E. Reyes, F. Himo and A. Cordova Angew. Chem. Int. Ed., 44, 7028-7032 (2005)

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476.

The principles of IR - X-ray pump-probe spectroscopy. Applications on proton transfer in core ionized water dimers. V. C. Felicissimo, F. F. Guimaraes, F. Gel'mukhanov, A. Cesar and H. Ågren J. Chem. Phys. 122, 094319 (2005)

---

477.

The trust-region self-consistent field method in Kohn-­Sham density-functional theory L. Thøgersen, J. Olsen, A. Köhn, P. Jørgensen, P. Sałek and T. Helgaker J. Chem. Phys. 123, 074103 (2005)

---

478.

Time-dependent density-functional theory calculations of triplet-triplet absorption P. Cronstrand, Z. Rinkevicius, Y. Luo and H. Ågren J. Chem. Phys. 122 (2005) 224104

---

479.

Towards Fast and Reliable Quantum Chemical Modelling of Macromolecules Y. Tu and A. Laaksonen in "New Algorithms for Macromolecular Simulation" (Springer press), pp. 315-341. (2005)

---

480.

Two-photon absorption in solution by means of time-dependent density-functional theory and the polarizable continuum model L. Frediani, Z. Rinkevicius and H. Ågren J. Chem. Phys. , \bf 122, 244104 (2005)

---

481.

X-ray yield and selectively excited X-ray emission spectra of atenolol and nadolol J. Söderström, J. Gräsjö, S. Kashtanov, C. Bergström, M. Agåker, T. Schmitt, A. Augustsson, L. Duda, J.-H. Guo, J. Nordgren, Y. Luo, P. Artursson and J.-E. Rubensson J. Elec. Spec. Rel. Phen. 144-147 (2005) 283.

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482.

1– 1+ Electronic–Rotational Coupling and c1Σu¯–b1Σg+ Transition Probability in the Oxygen Molecule B. F. Minaev and L. B. Yashchuk High Energy Chemistry, Vol. 38, No. 4, 2004, pp. 209–214. Attached: c-bYasuk.pdf

---

483.

Ab initio study of the ground state properties of molecular oxygen B.F. Minaev Spectrochimica Acta. Prat A, 60, (2004) 1027-1041

---

484.

An ab initio electron correlated study of five different linear birefringences --- Kerr, Cotton---Mouton, Buckingham, Jones and Magneto-electric --- in gaseous benzene and hexafluorobenzene A. Rizzo, C. Cappelli, S. Coriani, B. Jansik, D. Jonsson, P. Sałek and H. Ågren J. Chem. Phys. 121, 8814 (2004).

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485.

Angular properties of band structures in one-dimensional holographic photonic crystals V. Kimberg, F. Gel'mukhanov, H. Ågren, E. Pen, A. Plekhanov, I. Kuchin, M. Rodionov and V. Shelkovnikov J. Opt. A: Pure Appl. Opt., 6, 991-996 (2004)

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486.

A study of the electronic structure of ethylenedioxythiophene in gasphase using NEXAFS and quantum chemical calculations J. Birgerson, M. Keil, Y. Luo, S. Svensson, H. Ågren and W. R. Salaneck Chem. Phys. Lett. 392 (2004) 100.

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487.

Calculations of static and dynamic polarizabilities of excited states by means of density functional theory B. Jansik, D. Jonsson, P. Sałek and H. Ågren J. Chem. Phys. 121, 7595 (2004)

---

488.

Core-excitations of naphthalene: Vibrational structure versus chemical shifts I. Minkov, F. Gel'mukhanov, R. Friedlein, W. Osikowicz, C. Suess, G. Öhrwall, S.L. Sorensen, S. Braun, R. Murdey, W.R. Salaneck and H. Ågren J. Chem. Phys. 121 (2004) 5733

---

489.

Density functional theory calculations of three-photon absorption P. Cronstrand, B. Jansik, D. Jonsson, Y. Luo and H. Ågren J. Chem. Phys. 121, 9239, (2004)

---

490.

Density functional theory for hyperfine coupling constants with the restricted-unrestricted approach Z. Rinkevicius, L. Telyatnyk, O. Vahtras and H. Ågren J. Chem. Phys. 121, 7614 (2004)

---

491.

Density Functional Vertical Self-Consistent Reaction Field Theory for Solvatochromism Studies of Solvent-Sensitive Dyes T. Liu, W.-G. Han, F. Himo, G.M. Ullmann, D. Bashford, A. Toutchkine, K. Hahn and L. Noodleman J. Phys. Chem. A, 108, 3545-3555 (2004)

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492.

Electronic g-tensors of solvated molecules using the polarizable continuum model Z. Rinkevicius, L. Telyatnyk, K. Ruud and O. Vahtras J. Chem. Phys., \bf 121, 5051 (2004)

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493.

Emission rates for electron tunneling from InAs quantum dots to GaAs substrate Y. Fu, O. Engström and Y. Luo J. Appl. Phys. 96, 6477 (2004)

---

494.

Equivalent core hole time dependent density functional theory calculations of C1s shake-up states of phthalocyanine B. Brena, Y. Luo, M. Nyberg, S. Carniato, K. Nilsson, Y. Alfredsson, J. Ahlund, N. Mårtensson, H. Siegbahn and C. Puglia Phys. Rev. B, 70, 175214, (2004)

---

495.

Few-states models for three-photon absorption P. Cronstrand, P. Norman, Y. Luo and H. Ågren J. Chem. Phys. 121, 2020, (2004)

---

496.

First principles quantum modeling of optical power limiting materials P. Norman and H. Ågren J. Comp. Theor. Nanoscience 1, 343 (2004).

---

497.

Generalization of the duration time concept for interpreting ultra-high resolution resonant photoemission spectra. R. Feifel, A. Baev, F. Gel'mukhanov, H. Ågren, M. N. Piancastelli, M. Andersson, G. Örwall, C. Miron, S. L. Sorensen, A. Naves de Brito, O. Bjorneholm, L. Karlsson and S. Svensson Phys. Rev. A 69, 022707 (2004)

---

498.

Influence of Hydrogen Bonding in the Paramagnetic NMR Shieldings of Nitronylnitroxide Derivative Molecules L. Telyatnyk, J. Vaara, Z. Rinkevicius and O. Vahtras J. Phys. Chem. B, 108, 1197 (2004)

---

499.

Interchannel interference in resonant Auger scattering from fixed-in-space molecules as a new technique for structure determination. F. Gel'mukhanov and I. Minkov Phys. Rev. A 70 (2004) 32507

---

500.

Linear-scaling formation of Kohn-Sham Hamiltonian: Application to the calculation of excitation energies and polarizabilities of large molecular systems M. Watson, P. Sałek, P. Macak and T. Helgaker J. Chem. Phys., 121, 2915 (2004)

---

501.

Local structures of liquid water studied by X-ray emission spectroscopy S. Kashtanov, A. Augustsson, Y. Luo, J.-H. Guo, C. Såthe, J.-E. Rubensson, H. Siegbahn, J. Nordgren and H. Ågren Phys. Rev. B, 69, 024201, (2004)

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502.

Molecular ordering in isonicotinic acid on rutile TiO2 (110) investigated with valence band photoemission J. N. O'Shea, J. C. Swarbrick, K. Nilson, C. Puglia, B. Brena, Y. Luo and V. R. Dhanak J. Chem. Phys., 121, 10203, (2004)

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503.

Multidimentional transition state theory calculations for nuclear dynamics of core excited benzonitrile molecule S. Carniato, V. Ilakovac, J.-J. Gallet, E. Kukk and Y. Luo Phys. Rev. A, 70 (2004) 032510

---

504.

Optical limiting properties of zinc and platinum based organometallic compounds A. Baev, O. Rubio-Pons, F. Gel'mukhanov and H. Ågren J. Phys. Chem. A, 108, 7406-7416 (2004)

---

505.

Profile of resonant photoelectron spectra versus the spectral function width and photon frequency detuning R. Feifel, V. Kimberg, A. Baev, F. Gel'mukhanov, H. Ågren, C. Miron, G. ï¿œhrwall, M. N. Piancastelli, S. L. Sorensen, L. Karlsson and S. Svensson Phys. Rev. A 70, 032708 (2004)

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506.

Quantum Chemical Studies of Intermediates and Reaction Pathways in Enzymes and Catalytic Synthetic Systems L. Noodleman, T. Lovell, W.-G. Han, J. Li and F. Himo Chem. Rev., 104, 459-508 (2004)

---

507.

Resonant inelastic x-ray scattering at the F 1s photoabsorption edge in LiF: Interplay of excitonic and conduction states, and Stokes' doubling A. Kikas, T. Kaambre, A. Saar, K. Kooser, E. Nõmmiste, I. Martinson, V. Kimberg, S. Polyutov and F. Gel'mukhanov Physical Review B, 70, 085102 (2004)

---

508.

Role of electronic localization and charge-vibrational coupling in resonant photoelectron spectra of polymers: Application to poly-(para-phenylenevinylene) R. Friedlein, S. L. Sorensen, J. Birgerson, A. Crispin, M. P. de Jong, W. Osikowicz, L. Rosenqvist, C. Murphy, A. Baev, F. Gel'mukhanov, H. Ågren and W. R. Salaneck Phys. Rev. B 69, 125204 (2004)

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509.

Role of stray light in the formation of high-resolution resonant photoelectron spectra: An experimental and theoretical study of N2. R. Feifel, A. Baev, F. Gel'mukhanov, H. Ågren, M. N. Piancastelli, M. Bassler, C. Miron, S. L. Sorensen, A. Naves de Brito, O. Bjorneholm, L. Karlsson and S. Svensson J. Electron Spectr. 134 (2004) 49

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510.

Singlet-triplet transitions in three-atomic molecules studied by time-dependent MCSCF and density functional theory B. Minaev, I. Tunell, P. Sałek, O. Loboda, O. Vahtras and H. Ågren Mol. Phys. \bf 102, 1391 (2004)

---

511.

Solvent effects on optically detected magnetic resonance in triplet spin labels B. Minaev, O. Loboda, O. Vahtras, K. Ruud and H. Ågren Theor. Chem. Accounts, 111 (2004) 168-175.

---

512.

Spin transition during H2O2 formation in the oxidative half-reaction of Copper Amine 0xidases R. Prabhakar, P.E.M. Siegbahn, B.F. Minaev and H. Ågren J. Phys. Chem. B, 108 (2004) 13882-13892

---

513.

Structure determination through measurments of Doppler-split Auger resonances in fixed-in-space molecules F. Gel'mukhanov, V. Kimberg and H. Ågren Phys. Rev. A, 69, 020501 (2004)

---

514.

The calculation of indirect nuclear spin--spin coupling constants in large molecules. M. A. Watson, P. Sałek, P. Macak, M. Jaszu\'nski and T. Helgaker Chemistry - A European Journal, 10, 4627 (2004)

---

515.

The Direct Catalytic Asymmetric Alpha-Aminooxylation Reaction, Development of Stereoselective Route to 1,2-Diols and 1,2-Amino Alcohols and Density Functional Calculations A. Cordova, H. Sunden, A. Bogevig, M. Johansson and F. Himo Chem. Eur. J. 10, 3673-3684 (2004)

---

516.

The molecular structure of alcohol-water mixtures determined by soft-X-ray absorption and emission spectroscopy J. -H. Guo, Y. Luo, A. Augustsson, S. Kashtanov, J. -E. Rubensson, D. Shuh, V. Zhuang, P. Ross, H. Ågren and J. Nordgren J. Electr. Spectra. Rel. Phen. 137-140 (2004) 425

---

517.

Theoretical study of the external heavy atom effect on phosphorescence of free-base porphin molecule Boris Minaev Spectrochimica Acta Part A 60 (2004) 3213–3224 Attached: EHA_porphin.pdf

---

518.

Theoretical study of the external heavy atom effect on the phosphorescence of free-base porphin molecule B. Minaev Spectrochimica Acta, Part A, 60 (2004) 3213-3224

---

519.

The trust-region self-consistent field method: Towards a black-box optimization in Hartree--Fock and Kohn--Sham theories. L. Thøgersen, J. Olsen, D. Yeager, P. Jørgensen and P. Sałek and T. Helgaker J. of Chem. Phys. 121, 16 (2004)

---

520.

Two color phase sensitive x-ray pump-probe spectroscopy F. F. Guimaraes, V. Kimberg, F. Gel'mukhanov and H. Ågren Phys. Rev. A 70, 062504 (2004)

---

521.

Two-photon-absorption-induced nonlinear photoresponse in GaAs/AlGaAs quantum-well infrared photodetectors J. Jiang, Y. Fu, N. Li, X.S. Chen, H.L. Zhen, W. Lu, M.K. Wang, X.P. Yang, G. Wu, Y.H. Fan and Y. G. Li Appl. Phys. Lett. 85 (16): 3614-3616 OCT 18 2004

---

522.

Two-photon absorption properties of multi-branched bis-(styryl)benzene based organic chromophores Y.-H. Sun, K. Zhao, C.-K. Wang, Y. Luo, Y. Ren, X.-T. Tao and M.-H. Jiang THEOCHEM, 682 (2004) 183

---

523.

Upconverted lasing based on many-photon absorption: An all dynamic description A. Baev, F. Gel'mukhanov, O. Rubio-Pons, P. Cronstrand and H. Ågren J. Opt. Soc. Am. B, 21, Issue 2, 384 (2004)

---

524.

X-ray Doppler spectroscopy of ultrafast fragmentation F. Gel'mukhanov, V. Kimberg and H.Ågren Chemical Physics, 299, 253 (2004)

---

525.

Ab initio Calculations of the Three-body C2 + H + H Dissociative Recombination Channel for the C2H2+ + e Reaction A.M. Derkatch, B. Minaev and M. Larsson Physica Scripta, 67: 407-413, 2003 Attached: newPaptoAuth719.ps

---

526.

Ab initio calculations of three-photon absorption P. Cronstrand, Y. Luo, P. Norman and H. Ågren Chem. Phys. Lett., 375 (2003) 233.

---

527.

Ab Initio Study of Non-homogeneous Broadening of the Zero-Field Splitting of Triplet Guest Molecules in Dilute Glasses. O. Loboda, B. Minaev, O. Vahtras, K. Ruud and H. Ågren. J. Chem. Phys., 119 (2003) 3120-3129.

---

528.

A theoretical study of the dioxygen activation by glucose oxidase and by copper amine oxidase R. Prabhakar, P.E.M. Siegbahn and B.F. Minaev Biochim. et Biophys. Acta (BBA)- Bioenergetics, 1647: 173-178, 2003

---

529.

A Theoretical Study of the UV/Visible Absorption and Emission Solvatochromic Properties of Solvent-Sensitive Dyes W.-G. Han, T. Liu, F. Himo, A. Toutchkine, D. Bashford, K.M. Hahn and L. Noodleman Chem.Phys.Chem., 4, 1084-1094 (2003)

---

530.

A wave-packet technique to simulate resonant X-ray scattering cross sections Paweł Sałek Comp. Phys. Comm. 150 (2003) 85-98

---

531.

Calculations of nuclear magnetic shielding in paramagnetic molecules Z. Rinkevicius, J. Vaara, L. Telyatnyk and O. Vahtras J. Chem. Phys. 118, 2550 (2003)

---

532.

Calculations of two-photon absorption cross sections by means of density functional theory P. Sałek, O. Vahtras, J.-D. Guo, Y. Luo, T. Helgaker and H. Ågren Chem. Phys. Lett., 374 (2003) 446.

---

533.

CASSCF calculations of triplet-state properties. Applications to benzene derivatives O. Rubio-Pons, O. Loboda, B. Minaev, B. Schimmelpfennig, O. Vahtras and H. Ågren Mol. Phys. 101, Iss. 13, pag. 2103-2114 (2003)

---

534.

Characterization of aza-fullerene C58N2 by X-ray spectroscopy S. Kashtanov, O. Rubio-Pons, Y. Luo, H. Ågren, S. Stafström and S. Csillag Chem. Phys. Lett., 371 (2003) 98

---

535.

Density functional theory of nonlinear triplet response properties with applications to phosphorescence I. Tunell, Z. Rinkevicius, O. Vahtras, P. Sałek, T. Helgaker and H. Ågren J. Chem. Phys. 119, 11024 (2003)

---

536.

Density Functional Theory Study of the Intramolecular [2 + 3] Cycloaddition of Azide to Nitriles F. Himo, Z.P. Demko and L. Noodleman J. Org. Chem., 68, 9076-9080 (2003)

---

537.

Doppler effect in resonant photoemission from SF6: Correlation between Doppler profile and Auger emission anisotropy M. Kitajima, K. Ueda, A. De Fanis, T. Furuta, H. Shindo, H. Tanaka, K. Okada, R. Feifel, S.L. Sorensen, F. Gel'mukhanov, A. Baev and H. Ågren Phys. Rev. Lett. 91, 213003 (2003)

---

538.

Dynamical properties of X-ray Raman Scattering P. Sałek, A. Baev, F. Gel'mukhanov and H. Ågren Phys. Chem. Chem. Phys., 5, 1-11 (2003) Attached: rxs_pccp.pdf

---

539.

Electronic structures of azafullerene C48N12 B. Brena and Y. Luo J. Chem. Phys. 119 (2003) 7139

---

540.

Fine- and hyperfine- structure in three low-lying 3Σ+ states of molecular hydrogen. B. Minaev, O. Loboda, Z. Rinkevicius, O. Vahtras and H. Ågren Mol. Phys., 101: No15, p.2335-2346 (2003)

---

541.

Fine structure and radiative lifetime of the low-lying triplet states of the helium excimer B. Minaev Phys. Chem. Chem. Phys., 5, 2314-2319 (2003)

---

542.

Geometrical information on core-excited states obtained from interference quenching of vibrational states in resonant X-ray photoemission A. Baev, R. Feifel, F. Gel'mukhanov, H. Ågren, M.N. Piancastelli, M. Bassler, C. Miron, S.L. Sorensen, A. Naves de Brito, O. Bjorneholm, L. Karlsson and S. Svensson Phys. Rev. A, 67, 022713. (2003)

---

543.

Influence of electron-acceptor strength on the resonant two-photon absorption cross sections of diphenylaminofluorene-based chromophores J.-D. Guo, C.-K. Wang, Y. Luo and H. Ågren Phys. Chem. Chem. Phys. 5 (2003) 3869

---

544.

Nonlinear propagation of strong multi-mode fields A. Baev, F. Gel'mukhanov, V. Kimberg and H. Ågren J. Phys. B: Atomic, Molecular & Optical Physics 36, 3761-3774 (2003)

---

545.

Novel heterocycle-based organic molecules with two-photon induced blue fluorescent emission Z. L. Huang, H. Lei, N. Li, Z.R. Qiu, H.Z. Wang, J.-D. Guo, Y. Luo, Z.P. Zhong and Z. H. Zhou J. Mater. Chem. 13 (2003) 708

---

546.

Picturing molecular femtosecond processes through an ultrafast controllable X-ray shutter A. Baev, P. Sałek, F. Kh. Gel'mukhanov, H. Ågren, A. Naves de Brito, O. Böneholm and S. Svensson. Chem. Phys. 289, 51-56 (2003)

---

547.

Quantum Chemical Calculations of Molecular g-tensors of Biological Radicals. O. Vahtras, M. Engström and H. Ågren in "Fundamental World of Quantum Chemistry", Vol II. 483-524 (Kluwer) (2003)

---

548.

Quantum Chemical Studies of Radical-Containing Enzymes F. Himo and P.E.M. Siegbahn Chem. Rev., 103, 2421-2456 (2003)

---

549.

Relativistic effects on linear and nonlinear polarizabilities of the furan homologues B. Jansik, B. Schimmelpfennig, P. Norman, P.Macak, H. Ågren and K. Ohta Mol. Struct. (Theochem) 346, 237 (2003).

---

550.

Relativistic study of VUV radiation properties from KrXe gas mixtures B. Jansik, B. Schimmelpfennig and H. Ågren Phys. Rev. A, 67, 042501 (2003)

---

551.

Response calculations of electronic and vibrational transitions in molecular oxygen induced by interaction with noble gases B.F. Minaev and G.I. Kobzev Spectrochimica Acta. Prat A, 59, 3387-3410 (2003)

---

552.

Restricted density functional linear response theory calculations of electronic g-tensors Z. Rinkevicius, L. Telyatnyk, P. Sałek, O. Vahtras and H. Ågren J. Chem. Phys., \bf 119, 10489 (2003)

---

553.

Restricted density functional theory of linear time-dependent properties in open-shell molecules Z. Rinkevicius, I. Tunell, P. Sałek, O. Vahtras and H.Ågren J. Chem. Phys. 119, 34 (2003)

---

554.

Single-spin measurements for quantum computation using magnetic resonance force microscopy G. P. Berman, F. Borgonovi, Z. Rinkevicius and V. I. Tsifrinovich Superlattices and Microstructures, \bf 34, 509-511, 2003.

---

555.

Solvent effects on electronic structrues of a newly synthesized two-photon polymerization initiator C. -K. Wang, K. Zhao, Y. Su, Y. Ren, X. Zhao and Y. Luo J. Chem. Phys., 119 (2003) 1208.

---

556.

Sternheimer shieldings and EFG polarizabilities: a Density Functional Theory study A. Rizzo, K. Ruud, T. Helgaker, P. Sałek, H. Ågren and O.Vahtras Chem. Phys. Lett. 372, 377 (2003)

---

557.

The molecular structure of alcohol-water mixtures J.-H. Guo, Y. Luo, A. Augustsson, S. Kashtanov, J.-E. Rubensson, D. Shuh, H. Ågren and J. Nordgren. Phys. Rev. Lett. 91 (2003) 157401

---

558.

Theoretical Examination of Mg(2+)-Mediated Hydrolysis of a Phosphodiester Linkage as Proposed for the Hammerhead Ribozyme R.A. Torres, F. Himo, T.C. Bruice, L. Noodleman and T. Lovell J. Am. Chem. Soc., 125, 9861-9867 (2003)

---

559.

Theoretical 13C and 15N NMR spectra for the azafullerene C48N12 B. Schimmelpfennig, H. Ågren and S.Csillag Synthetic Metals, 132, 265-268(2003) Attached: sm.pdf

---

560.

Why is Tetrazole Formation by Addition of Azide to Organic Nitriles Catalyzed by Zn(II) Salts? F. Himo, Z.P. Demko, L. Noodleman and K.B. Sharpless J. Am. Chem. Soc., 125, 9983-9987 (2003)

---

561.

X-ray absorption and photoionization of laser excited molecules T. Privalov, F. Gel'mukhanov and H. Ågren J. Electron Spectrosc. 129, 43 (2003).

---

562.

Ab Initio Calculations of Zero-Field Splitting Parameters O. Vahtras, O. Loboda, B. Minaev, H. Ågren and K. Ruud Chem. Phys, 279,133-142 (2002) Attached: abinitio.pdf

---

563.

Ab Initio Calculatons of Zero-Field Splitting Parameters in Linear Polyacenes O. Loboda, B. Minaev, O. Vahtras, B. Schimmelpfennig and K. Ruud D. Jonsson H. Ågren Chem. Phys. 286, 127 (2002)

---

564.

A coupled cluster study of lanthanum trihalide structures B. Jansik, A.M.J. Sanchez de Meras and B. Schimmelpfennigand H. Ågren J. Roy. Soc. Chem., Dalton Transactions, 24, 4603 (2002).

---

565.

Activation of Triplet Dioxygen by Glucose Oxidase. Spin-Orbit Coupling in the Superoxide Ion. R. Prabhakar, P.E.M. Siegbahn, B.F. Minaev and H. Ågren J. Phys. Chem. B 106, 3742 (2002).

---

566.

An ab initio method for computing multi-atom resonant photoemission Vincenzo Carravetta and H. Ågren Chem. Phys. Lett. 354, 100 (2002).

---

567.

A theoretical study of the Cu 2p and 3s core level XPS spectra of copper phthalocyanine S. Carniato, G. Dufour, Y. Luo and H. Ågren Phys. Rev. B., 66, (2002) 045105

---

568.

C70 adsorbed on Cu(111): metallic character and molecular orientation A. Goldoni, C. Cepek, R. Larciprete, L. Sangaletti, S. Pagliara, L. Floreano, R. Gotter, A. Verdini, A. Morgante, Y. Luo and M. Nyberg J. Chem. Phys., 116 (2002) 7685.

---

569.

Calculation of Electronic g-Tensors for Transition Metal Complexes using hybrid Density Functionals and atomic mean-field spin-orbit operators. M. Kaupp, R. Reviakine, O.L. Malkina, A. Aburznikov, B. Schimmelpfennig and V.G. Malkin J. Comp. Chem. 23(8), 794-803 (2002)

---

570.

Density functional theory calculations of EPR parameters of a nitroxide spin label in Tissue Factor and Factor VIIa protein complex M. Engström, J. Vaara, B. Schimmelpfennig and H. Ågren J. Phys. Chem. B 106, 12354 (2002) DOI: 10.1021/jp022070t

---

571.

Density-functional theory of linear and nonlinear time-dependent molecular properties P. Sałek, O. Vahtras, T. Helgaker and H. Ågren J. Chem. Phys. 117, 9630 (2002).

---

572.

Doppler interference in dissociative resonant photoemission A. Baev, F. Gel'mukhanov, P. Sałek, H. Ågren, K. Ueda, A. de Fanis, K. Okada and S. Sorensen Phys. Rev. A 66, 022509 (2002)

---

573.

Dynamics of two-photon absorption by molecules and solutions F. Gel'mukhanov, A. Baev, P. Macak, Y. Luo and H. Ågren J. Opt. Soc. Am. B, 19, 5, 937-945. (2002)

---

574.

Effects of dipole alignment and channel interference on two-photon absorption cross sections of two-dimensional charge-transfer systems P. Cronstrand, Y. Luo and H. Ågren J. Chem. Phys., 117, 11102 (2002)

---

575.

Electronic g-tensors obtained with the mean-field spin-orbit Hamiltonian O. Vahtras, M Engström and B. Schimmelpfennig Chem. Phys. Lett. 351, 424 (2002)

---

576.

Generalized few-state models for two-photon absorption of conjugated molecules P. Cronstrand, Y. Luo and H. Ågren Chem. Phys. Lett. 352, 262 (2002).

---

577.

General theory for pulse propagation in two-photon active media A. Baev, F. Gel'mukhanov, P. Macak, Y. Luo and H. Ågren J. Chem. Phys. 117, 6214 (2002)

---

578.

Hydrogen-bonding effects on electronic g-tensors of semiquinone anion radicals: Relativistic density functional investigation K. M. Neyman, D. I. Ganyushin, Z. Rinkevicius and N. Rosch Int. J. Quant. Chem., \bf 90, 1404-1413 (2002)

---

579.

Identifying isomers of C78 by means of x-ray spectroscopy A. Bassan, M. Nyberg and Y. Luo Phys. Rev. B., 65, (2002) 165402.

---

580.

Inner-shell absorption spectroscopy of amino acids. K. Kaznacheyev, A. Osanna, C. Jacobsen, O. Plashkevytch, O. Vahtras, H. Ågren, V. Carravetta and A.P. Hitchcock J. Phys. Chem. A+, 106, 3153 (2002).

---

581.

Interference quenching of \nu''=1 vibrational line in resonant photoemission of N2: A possibility to obtain geometrical information on the core-excited state R. Feifel, A. Baev, F. Gel'mukhanov, H. Ågren, M. N. Piancastelli, M. Bassler, C. Miron, S. L. Sorensen, A. Naves de Brito, O. Bjorneholm, L. Karlsson and S. Svensson Phys. Rev. Lett., vol.89, 10, 103002-1 103002-4 (2002)

---

582.

MCSCF linear response study of the three-body dissociative recombination CH2+ + e = C + 2H B.F. Minaev and M. Larsson Chemical Physics, 280, 15-30, 2002 Attached: science.ps

---

583.

Physical properties and spectra of IO, IO- and HOI species studied by ab initio methods B. Minaev, O. Loboda, O. Vahtras, H. Ågren and E. Bilan Spectrochimica Acta A 58, 1039 (2002) Attached: IO.pdf

---

584.

Quantum chemical model of an SN2 reaction in a mictrowave field S. Kalhori, B. Minaev, S. Stone-Elander and N. Elander J. Phys. Chem. A, 106, 8516-8524, 2002

---

585.

Relativistic effects on linear and nonlinear polarizabilities studied by Effective-Core Potential, Douglas--Kroll, and Dirac--Hartree--Fock response theory P. Norman, B. Schimmelpfennig, Kenneth Ruud, H. Jørgen Aa. Jensen and H. Ågren J. Chem. Phys. 116, 6914 (2002).

---

586.

Relativistic spin-orbit coupling effects on secondary isotope shifts of 13C nuclear shielding in CX2 (X = O, S, Se, Te) P. Lantto, J. Vaara, Anu Kantola, Ville-Veikko Telkki, B. Schimmelpfennig, K. Ruud and J. Jokisaari JACS 124(11); 2762-2771 (2002)

---

587.

Size,order and dimensional relations for silicon cluster polarizabilities B. Jansik, B. Schimmelpfennig, P. Norman, Y. Mochizuki, Y. Luo and H. Ågren J.Phys.Chem. A, 106, 395, 2002

---

588.

Spectroscopic probing of local hydrogen bonding structures in liquid water S. Myneni, Y. Luo, L. Å älund, M. Cavalleri, L. Ojaä, H. Ogasawara, A. Pelmenschikov, Ph. Wernet, P. äerlein, C. Heske, Z. Hussain, L.G.M. Pettersson and A. Nilsson J. Phys. Condens. Matter, 14, L213 (2002)

---

589.

Spin effects in reductive activation of O2 by oxidase enzymes B. F. Minaev RIKEN Rev., 44, 147-149 (2002)

---

590.

Theoretical study of linear and nonlinear absorption in platinum-organic compounds P. Norman, P. Cronstrand and J. Ericsson Chemical Physics, 285 (2002) 207-220

---

591.

Two-photon excitations in molecules. Bookchapter in: Non-linear optical responses of molecules, solids and liquids: Methods and applications. P. Macak, P. Cronstrand, A. Baev, P. Norman, F. Gel'mukhanov, Y. Luo and H. Ågren M .Papadopoulos, editor, Plenum Press (2002)

---

592.

X-ray emission spectroscopy of hydrogen bonding and the electronic structures of liquid water J. -H. Guo, Y. Luo, A. Augustsson, J. -E. Rubensson, C. Såthe, H. Ågren, H. Siegbahn and J. Nordgren Phys. Rev. Lett., 89, (2002) 137402.

---

593.

Ab initio calculation of the ground and excited states of the BrO- molecule B.F. Minaev, E.M. Homenko and E.L.Bilan Russian J. Mol. Structure, 42, 490, 2001

---

594.

Ab initio calculation of the three-body C2 + H + H dissociative channel of acetylene. A.M. Derkatch, B.F. Minaev and M. Larsson Abstr. Pap. Am. Chem. S 222: U220, Part 2, 2001

---

595.

Ab initio calculation of transition moments for transitions between valence states of oxygen molecule B.F. Minaev and L.G. Telyatnik Opt. Spectrosc. 91, 883-890, 2001

---

596.

Ab initio calculations of structure-to-property relations for two-photon absorption of organic molecules Y. Luo, P. Macak, P. Norman, C.K. Wang and H. Ågren Nonlinear Optics, 27, 33 (2001).

---

597.

Ab initio g-tensor calculations of hydrogen bond effects on a nitroxide spin label M. Engström, R. Owenius and O. Vahtras Chem. Phys. Lett., 338, 407, (2001).

---

598.

Ab initio modeling of excited state absorption of polyenes P.Cronstrand, O. Christiansen, P. Norman and H. Ågren Phys. Chem. Chem. Phys., 2001. 3, 2567.

---

599.

Anisotropic EXAFS measured in the Raman mode: A way to determine bond angles in randomly oriented species F. Gel'mukhanov, O. Plashkevych and H.Ågren J. Phys. B., 34, 869 (2001)

---

600.

A screened static-exchange potential for core electron excitations V. Carravetta, O. Plashkevych and H. Ågren Chem. Phys., 263, 231 (2001). Attached: screened_STEX.pdf

---

601.

Assignment and convergence of IR spectra for a sequence of polypyridine oligomers P. Cronstrand and H. Ågren Int. J. Quant. Chem. 43, 213 (2001).

---

602.

A theoretical investigation of the near-edge X-ray absorption spectrum of hexa-\sl peri-hexabenzocoronene Y. Luo, H. Ågren, M. Keil, R. Friedlein and W. R. Salaneck Chem. Phys. Lett., 337, 174 (2001) Attached: cpl_bill.pdf

---

603.

A theoretical study of the chemisorption of molecular hydrogen on a seven atom gold cluster H. Strømsnes, S, Jusuf, B. Schimmelpfennig, U. Wahlgren and O. Gropen J. Mol. Struct. Vol. 567-568, 137-143 (2001)

---

604.

Bond formation in titanium-fulleride compounds studied through X-ray emission spectroscopy M. Nyberg, Y. Luo, L. Qian, J. E. Rubensson, C. Såthe, D. Ding, J. -H Guo, T. Käämbre and J. Nordgren Phys. Rev. B, 63, 115117 (2001) Attached: prb_c60tiBig.pdf

---

605.

Bonding mechanism in organometallic compounds studied by symmetry selective resonant inelastic x-ray scattering L. Qian, M. Nyberg, Y. Luo, J. E. Rubensson, A. V. Talyzine, C. Såthe, D. Ding, J. -H Guo, H. Högberg, T. Käämbre and U. Jansson , J. Nordgren Phys. Rev. B. 63, 085418 (2001) Attached: prb_tic60short.pdf

---

606.

Detailed study of pyridine at the C1s and N1s ionization thresholds: The influence of the vibrational fine structure. C. Kolczewski, R. ütner, O. Plashkevytch, H. Ågren, V. Staemmler, M. Martins, G. Snell, A.S. Schlachter, M. Sant'anna, G. Kaindl and L.G.M. Pettersson J. Chem. Phys. 115, 6426 (2001).

---

607.

Dissociative Recombination of HCNH+, Absolute Cross Sections and Branching Ratios J. Semaniak, B.F. Minaev, S. Derkach and M. Larsson Astrophys. J. Suppl. Ser., 135: 275-283, 2001

---

608.

Dynamical suppression of atomic peaks in resonant dissociative photoemission. P. Sałek, V. Carravetta, F. Kh. Gel'mukhanov, H. Ågren, B. Schimmelpfennig, M. -N. Piancastelli, S. L. Sorensen, R. Feifel, I. Hjelte, M. Bässler, S. Svensson O. Björneholm and A. Naves de Brito Chem. Phys. Letters, 343, 332 (2001).

---

609.

Effects of π-centers and symmetry on two-photon absorption cross sections of organic chromophores C. K. Wang, P. Macak, Y. Luo and H. Ågren J. Chem. Phys \bf 114,No 22, 9813 (2001)

---

610.

Electronic structure effects from hydrogen bonding in the liquid phase and in chemisorption: an integrated theory and experimental effort L.G.M. Pettersson, A. Nilsson, S. Myneni, Y. Luo, M. Nyberg, M. Cavalleri, L. Ojamäe, L. Å. Näslund, H. Ogasawara, M. Odelius and A. Pelmenschikov J. Synchrotron Rad., 8, 136 (2001) Attached: hb_jsr.pdf

---

611.

Hydrogen-bond induced surface core-level shift in isonicotinic acid J. N. O'Shea, J. Schnadt, P. A. Brü hwiler, H. Hillesheimer, N. Må rtensson, L. Patthey, J. Krempasky, C. K. Wang, Y. Luo and H. Ågren J. Phys. Chem. B, 105, 1917 (2001) Attached: jpcB_hb.pdf

---

612.

Hydrogen-bond induced surface core-level shift in pyridinecarboxylic acid J. N. O'Shea, Y. Luo, J. Schnadt, L. Patthey, H. Hillesheimer, J. Krempasky, D. Nordlund, M. Nagasono, P. A. Brühwiler and N. Mårtensson Surf. Sci. 486 (2001) 157

---

613.

Inclusion of spin-orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties M. Ilia\vs, V. Kellö, L. Visscher and B. Schimmelpfennig J. Chem. Phys. 115(2001) 9667

---

614.

MCSCF Response Calculations of the Excited States Properties of the O2 Moelcule and a Part of its Spectrum B.F. Minaev and V.A. Minaeva Phys. Chem. Chem. Phys. 3, 720, 2001

---

615.

MCSCF response calculations of the excited states properties of the O2 molecule and a part of its spectrum Boris F. Minaev and Valentina A. Minaeva Phys. Chem. Chem. Phys., 2001, 3, 720-729 Attached: response_O2_Minaeva_VA.pdf

---

616.

Near-edge X-ray absorption spectra of carbon-nitride molecules and solids O. Plashkevych, A. Snis, L. Yang, H. Ågren and S.F. Matar Physica Scripta 63, 70 (2001).

---

617.

Nitrogen bonding structure in carbon nitride thin films studied by soft x-ray spectroscopy N. Hellgren, J.-E. Sundgren, J.-H., Guo, C. Såthe, A. Agui, J. Nordgren, Y. Luo and H. Ågren Appl. Phys. Lett.,79, 4348 (2001)

---

618.

Polarizability of silicon clusters Y. Mochizuki and H.Ågren Chem. Phys. Letters, 336, 451 (2001).

---

619.

Resonant X-ray Raman scattering from dense gases and solutions F. Gel'mukhanov, A. Baev, Y. Luo and H. Ågren Chem. Phys. Lett. 346, 437 (2001).

---

620.

Role of relaxation and time-dependent formation of x-ray spectra Privalov T.I., Gel'mukhanov F.Kh. and H. Ågren Phys. Rev. B 64, 165115 (2001)

---

621.

Role of the cavity field in non-linear optical response in the condensed phase R.W. Munn, Y. Luo, P. Macak and H. Ågren J. Chem. Phys., 114, 3105 (2001) Attached: jcp_local.pdf

---

622.

Solvent effects on uranium(VI) fluoride and hydroxide complexes studied by EXAFS and quantum chemistry V. Vallet, U. Wahlgren, B. Schimmelpfennig, H. Moll, Z. Szabo and I. Grenthe Inorganic Chemistry, 40(2001) pp. 3516-3525

---

623.

Spectroscopy and MRCI calculations on CrF and CrCl R. Koivisto, O. Launila, B. Schimmelpfennig, B. Simard and U. Wahlgren Journal of Chemical Physics, 114, 8855-8866, 2001

---

624.

Spin effects in activation of hydrocarbons. The role of triplet states in catalysis. B.F. Minaev J. Mol. Catal. A. Chem., 171: (1-2) 27-56, 2001

---

625.

Spin-orbit coupling effects in ozone depletion spectroscopy B. Minaev and E. Bilan Bull. Polish Acad. Sci. Chemistry, 49, N2, 135, 2001

---

626.

Spin-orbit coupling within a two-component densitiy functional theory approach: theory, implementation and first applications L. Gagliardi, B. Schimmelpfennig, L. Maron, U. Wahlgren and A. Willetts Chem.Phys.Lett., 344, 207-212 (2001)

---

627.

Spin uncoupling in chemical reactions B.F. Minaev and H. Ågren Adv. Quantum Chem., 40: 129-211, Part 2, 2001

---

628.

Study of the O2 + H reaction by CI method. B.F. Minaev, O.M. Homenko and O. Loboda. Rus. J.Phys.Chem. 75, 1158-1163, 2001

---

629.

The Cotton--Mouton effect of gaseous CO2, OCS, N2O and CS2. A Cubic Response MCSCF study. D. Jonsson, P. Norman, H. Ågren, A. Rizzo, S. Coriani and K. Ruud J. Chem. Phys., 114, 8372 (2001).

---

630.

The Gas Phase Structures of Tungsten Chlorides: Density Functional Theory Calculations on WCl6, WCl5, WCl4, WCl3 and W2Cl6 B. Schimmelpfennig, U. Wahlgren, O. Gropen and A. Haaland J.Chem.Soc., Dalton Trans., 2001, 1616 -1620

---

631.

The Mechanism for Water Exchange in [UO2(H2O)5]2+ and [UO2(oxalate)2(H2O)]2+ as Studied by Quatum Chemical Methods V. Vallet, U. Wahlgren, B. Schimmelpfennig, Z. Szabo and I. Grenthe JACS 123(48), 11999-12008, 2001

---

632.

Theoretical study of the near-edge Cu L X-ray absorption spectra of copper phthalocyanine S. Carniato, Y. Luo and H. Ågren Phys. Rev. B, 63, 085105 (2001) Attached: prb_cupc.pdf

---

633.

Theory and first principle calculations of dissociative resonant photoionization. The evolution of atomic peaks and holes P. Sałek, V. Carravetta, F. Gel'mukhanov and H. Ågren J. Chem. Phys. 116 (2), 629-645 (2001)

---

634.

The Role of the Triplet Excited State of Hydrocarbons in Catalysis by Transition-Metal Species. B.F. Minaev. Bull. Polish Acad. Sci.: Chem. 49, 27, 2001

---

635.

Vibrationally resolved core photoelectron spectroscopy as an \infty-slit interferometry F. Gel'mukhanov, P. Sałek and H. Ågren Phys. Rev. A, 64, 012504 (2001).

---

636.

X-ray Raman scattering from molecules and solids in the framework of the Mahan-Noziéres-De Dominicis model T. Privalov, F. Gel'mukhanov and H. Ågren Phys. Rev. B, 64, 165116 (2001)

---

637.

Ab initio calculations of molecular resonant photoemission spectra V. Carravetta, H. Ågren, O. Vahtras and H.J.Aa. Jensen J. Chem. Phys. 113, 7790 (2000).

---

638.

Ab initio g-tensor calculations of the thioether substituted tyrosyl radical in galactose oxidase M Engström, F Himo and H. Ågren Chem. Phys. Lett. 319, 191 (2000).

---

639.

Ab initio study of the PtC molecule. A new assignment of the red bands. B. F. Minaev Phys. Chem. Chem. Phys., 2, 2851-2856, 2000

---

640.

Bond-distance-dependent decay probability of the N 1s-π* core-excited state in N2. M. N. Piancastelli, R. F. Fink, R. Feifel, M. Bässler, S. L. Sorensen, C. Miron, H. Wang, I. Hjelte, O. Björneholm, A. Ausmees, S. Svensson, P. Sałek, F. Kh. Gel'mukhanov and H. Ågren J. Phys. B, 33, 1819-1826 (2000). Attached: piancastelli-n2.pdf

---

641.

Calculations of valence electron binding energies using Kohn-Sham theory and transition potentials. O. Plashkevych, H. Ågren, L. Karlsson and L.G.M. Pettersson. J. Electron Spectrosc. Rel. Phen.,106 (2000) 51-63 Attached: dft_ups2000.pdf

---

642.

Continuum modeling of multi-mode vibronic structure in NEXAFS T. Privalov, O. Plashkevych, F. Gel'mukhanov and H. Ågren J.Chem. Phys., 113, 3734 (2000). Attached: JCP03734.pdf

---

643.

Density Functional Calculations of Electronic g-Tensors Using Spin-Orbit Pseudopotentials and Mean-Field All-Electron Spin-Orbit Operators O. L. Malkina, J. Vaara, B. Schimmelpfennig, M. Munzarova, V. G. malkin and M. Kaupp J.Am.Soc. 2000, 122, 9206-9218

---

644.

Direct experimental measurement of donation / backdonation in unsaturated hydrocarbon bonding to metals. L. Triguero, A. Fölisch, P. Väerlein, J. Hasselstöm, M. Weinelt, L.G.M. Pettersson, Y. Luo, H. Ågren and A. Nilsson J. Am. Chem. Soc, 122. 12310 (2000) Attached: jacs_bensur.pdf

---

645.

Doppler effect for bound nuclear motion and its manifestation in resonant photoemission of oriented systems P. Sałek, F. Gel'mukhanov, T. Privalov and H. Ågren Chem. Phys. Lett., 328, 425 (2000).

---

646.

Doppler splitting at in-flight Auger decay of dissociating oxygen molecules: The localization of delocalized core holes O. Björneholm, M. Bässler, A. Ausmees, I. Hjelte, R. Feifel, H. Wang, C. Miron, M.N. Piancastelli, S. Svensson, S.L. Sorensen, F. Gel'mukhanov and H. Ågren Phys. Rev. Letters, 84, 2826 (2000)

---

647.

Electronic and vibronic contributions to two-photon absorption of molecules with multi-branched structures P.Macak, Y. Luo, P.Norman and H.Ågren J.Chem. Phys. 113, 7062 (2000) Attached: prl.pdf

---

648.

Ground and excited states of PtCH2+: assessment of the no-pair Douglas-Kroll ab initio model potential method Rakowitz F, Marian CM and Schimmelpfennig B Phys.Chem.Chem.Phys. 2000,2,2481-2488

---

649.

High-Resolution Spectroscopy of the A-X Band System of MoN N. Andersson and B. Minaev Physica Scripta., 62, 417-424, 2000

---

650.

Hydrogen bonding to the tyrosyl radical analyzed by ab initio g-tensor calculations M Engström, F Himo, A. Gröslund, O. Vahtras, B. Minaev and H. Ågren J. Phys. Chem. A 104, 5149 (2000).

---

651.

Kramers-Heisenberg and Weisskopf-Wigner descriptions of resonant x-ray Raman scattering H. Ågren and F. Gel'mukhanov J.Electr.Spectr.Rel.Phen. \bf 110, 153 (2000)

---

652.

MCSCF and DFT calculations of EPR parameters of sulfur centered radicals M Engström, O. Vahtras and H. Ågren Chem. Phys. Letters 328, 483 (2000).

---

653.

Modeling of dynamic molecular solvent properties using local and cavity field approaches P.Macak, P.Norman, Y.Luo and H.Ågren J.Chem.Phys. 112, 1868 (2000) Attached: mpe.pdf

---

654.

Nonlinear optical susceptibilities of fullerenes in the condensed phase Y.Luo, P.Norman, P.Macak and H.Ågren Phys. Rev. B 61, 3060 (2000) Attached: PRB03060.pdf

---

655.

Observation of a continuum-continuum interference hole in ultrafast dissociating core-excited molecules R. Feifel, F. Burmeister, P. Sałek, M. N. Piancastelli, M. Bäßler, S. L. Sorensen, C. Miron, H. Wang, I. Hjelte, O. Björneholm, A. Naves de Brito, F. Kh. Gel'mukhanov, H. Ågren and S. Svensson Phys. Rev. Letters, 85, 3133 (2000).

---

656.

On the validity of the equivalent cores approximation for computing X-ray photoemission and photoabsorption spectral bands O. Plashkevych, T. Privalov, H. Ågren, V. Carravetta and K. Ruud Chem. Phys., 260, 11 (2000) Attached: vibro_published.pdf

---

657.

Oxygen Absorption Below and Near the Herzberg I Continuum. Ab initio Calculation of the Transitions Probability from Metastable States. B. Minaev Phys. Chem., 252, 25 (2000).

---

658.

Resonant X-ray Raman Scattering in a Laser Field F. Gel'mukhanov, P. Cronstrand and H. Ågren Phys.Rev. A \bf 61, No 2, 2503 (2000)

---

659.

Resonant X-ray Raman scattering involving avoided crossings in the final state potential energy curves. P. Sałek, R.F. Fink, F. Gel'mukhanov, M.N. Piancastelli, R. Feifel, M. Bäßler, S. L. Sörensen, C. Miron, H. Wang, I. Hjelte, O. Björneholm, A. Ausmees, S. Svensson and H. Ågren Phys. Rev. A, \bf 62, 062506 (2000)

---

660.

Response Theory Calculations of Two-photon Absorption Cross Sections. Y. Luo, P. Norman and H. Ågren Nonlinear Optics, 26, 153 (2000)..

---

661.

Semi-classical modeling of medium effects on NLO molecular properties P. Macak, Y. Luo, P. Norman and H. Ågren Non-linear Optics, 25, 172-182 (2000).

---

662.

Simulations of vibronic profiles in two-photon absorption P. Macak, Y. Luo and H. Ågren Chem. Phys. Lett., \bf 330, 447-456 (2000) Attached: lincoup.pdf

---

663.

Solvent induced two-photon absorption of push-pull molecules Y.Luo, P.Norman, P.Macak and H.Ågren J. Phys. Chem. A, 104, 4718 (2000) Attached: tpsol.pdf

---

664.

Spin-orbit coupling constants from coupled-cluster response theory Christiansen O, Gauss J and Schimmelpfennig B Phys. Chem. Chem. Phys. 2, 965-971(2000)

---

665.

Spin Uncoupling in Methane Activation B. F. Minaev Bulletin of the Polish Academy of Science. Chemistry, Vol. 48, p.131-142, 2000

---

666.

Temperature dependence and Debye-Waller factors for resonant x-ray Raman scattering in solids F. Gel'mukhanov, T. Privalov and H. Ågren Phys. Rev. B 62, 13996 (2000).

---

667.

Theoretical calculations for excited state absorbtion P. Cronstrand, O. Christiansen, P. Norman and H. Ågren Phys. Chem. Chem. Phys. 2000, 2, 5357 (2000)

---

668.

Vibronic structure fingerprints in NEXAFS: a theoretical study of 2-mercaptobenzoxazole. O. Plashkevych, H. Ågren, V. Carravetta, G. Contini and G. Polzonetti Chem. Phys. Letters, 327, 7 (2000) Attached: mbovib_published.pdf

---

669.

X-ray Raman scattering under pulsed excitation F. Gel'mukhanov, P. Sałek, A. Shalagin and H. Ågren J. Chem. Phys. 112, 5593 (2000) Attached: pulse.pdf

---

670.

Ab initio study of the singlet-triplet transitions in hypobromous acid B.F. Minaev and H. Ågren THEOCHEM, 492, 53 (1999)

---

671.

A theoretical investigation of sulphur K-shell X-ray absorption of cysteine Y. Mochizuki, H. Ågren, L.G.M. Pettersson and V. Carravetta Chem. Phys. Letters, 309, 241 (1999)

---

672.

Bond length dependent core hole localization observed in simple hydrocarbons K. Gunnelin, P. Glans, J.E. Rubensson, C. Såthe, J. Nordgren, L. Yang, F. Gel'mukhanov and H. Ågren Phys. Rev. Lett. 83 (1999) 1315

---

673.

Bond length dependent core hole localization observed in simple hydrocarbons K. Gunnelin, P. Glans, J.-E. Rubensson, C. Såthe, J. Nordgren, Y. Li, F. Gel'mukhanov and H. Ågren Phys.Rev.Lett. \bf 83, No 7, 1315-1318 (1999)

---

674.

Calculation of X-ray emission spectra of molecules and surface adsorbates by means of density functional theory L. Triguero, L.G.M. Pettersson and H. Ågren J.Phys.Chem.\bf 105, 10599 (1999)

---

675.

Comment on "Nondipole resonant x-ray Raman spectroscopy: Polarized inelastic scattering at K edge of Cl2" F. Gel'mukhanov and H. Ågren Phys.Rev.Lett. \bf 82, No 3, 666-666 (1999)

---

676.

Competition between decay and dissociation of core-excited carbonyl sulfide studied by x-ray scattering M. Magnusson, J. Guo, C. Såthe, J.-E. Rubensson, J. Nordgren, P. Glans, L. Yang, P. Sałek and H. Ågren Phys. Rev. A \bf 59 No. 6, 4281-4287 (1999) Attached: ocs4.pdf

---

677.

Core electron spectroscopy of chromium hexacarbonyl. A comparative theoretical and experimental study L. Yang, H. Ågren, L.G.M. Pettersson, J. Guo, C. Såthe, A. Fölisch, A. Nilsson and J. Nordgren Physica Scripta, 59, 138 (1999)

---

678.

Core hole effects in X-ray absorption spectra of fullerenes M. Nyberg, Y. Luo, L. Triguero, L. G.M. Pettersson and H. Ågren Phys. Rev. B 60, 7956 (1999)

---

679.

Core ionization energies of carbon-nitrogen molecules and solids. A. Snis, S.F. Matar, O. Plashkevych, L. Yang and H. Ågren. J. Chem. Phys., 111 (1999) 9678 Attached: JCP09678.pdf

---

680.

Corrigendum to Response Theory Calculations of the Singlet-Triplet Transition Probabilities in the HOCl Molecule B.F. Minaev and H. Ågren Chem. Phys. Phys. Chem. 1: 499, 1999.

---

681.

Cubic optical response of molecules in a nonequilibrium and equilibrium solvation model K.O. Sylvester-Hvid, K.V. Mikkelsen, D. Jonsson, P. Norman and H. Ågren J. Phys. Chem. A\bf 102, 8375 (1999)

---

682.

Duration of x-ray Raman scattering F. Gel'mukhanov, P. Sałek, T. Privalov and H. Ågren Phys. Rev. A \bf 59 No. 1, 380-389 (1999) Attached: duration.pdf

---

683.

Dynamics of Inner Shell Resonant Raman Scattering H. Ågren, F. Gel'mukhanov and P. Sałek J.of the Jap. Society for Synchrotron Radiation Research,\bf 12, No 4,257-267 (1999) Attached: japan.ps

---

684.

Generalized Frank-Condon principle for resonant photoemission P. Sałek, F. Gel'mukhanov, H. Ågren, O. Björneholm and S. Svensson Phys. Rev A \bf 60 No. 4 2786-2791 (1999) Attached: GFCFactors.pdf

---

685.

Hartree-Fock linear response calculations of g-tensors of substituted benzene radicals M. Engström, O. Vahtras and H. Ågren Chem. Phys. 243, 263 (1999)

---

686.

Internal and external heavy-atom effects on phosphorescence radiative lifetimes calculated using a mean-field spin-orbit Hamiltonian K. Ruud, B. Schimmelpfennig and H. Ågren CHEM PHYS LETT 310: (1-2) 215-221 AUG 27 (1999)

---

687.

Investigation of the low-lying excited states of PuO22+ Maron L, Leininger T, Schimmelpfennig B, Vallet V, Heully J-L, Teichteil Ch, Gropen O and Wahlgren U. CHEM PHYS 244: (2-3) 195-201 JUN 15 (1999)

---

688.

Large two-photon absorption cross sections in two-dimensional charge-transfer, cumulene-containing aromatic molecules P. Norman, Y. Luo and H. Ågren J. Chem. Phys. \bf 111, No 17, 7758-7765 (1999) Attached: tpa3_jcp.pdf

---

689.

MNDO CI study of the nicotin-amide and coferment NAD+ activity B.F. Minaev, I.I. Lyzhenkova, V.A. Minaeva and V.I. Boiko. Theor. Experim. Chem. , 72:1, 1999.

---

690.

Near-edge X-ray absorption and dichroism in amino acids L. Yang, V. Carravetta, O. Vahtras, O. Plashkevych and H. Ågren J. Synchrotron Rad., 6, 708 (1999)

---

691.

Nonlinear optical processes of spiroconjugated dimers Y. Luo, P. Norman and H. Ågren Chem. Phys. Letters \bf 303, 616 (1999)

---

692.

Organic Photochemical Reactions Controlled by Spin-Orbit Coupling B.F. Minaev and H. Ågren European Photochemical Association Newsletter, 65: 61, 1999

---

693.

Orientational probing of multi-layer 2-mercaptobenzoxazole through NEXAFS:An experimental and theoretical study V. Carravetta, G. Contini, O. Plashkevytch, H. Ågren and and G. Polzonetti J. Phys. Chem. A 103, 4641 (1999)

---

694.

Orientation of 10,11-Dihydrocinchonidine on Pt(111) T. Evans, A.P. Woodhead, A. Gutièrrez-Soza, G. Thornton, T.J. Hall, A.A. Davis, N.A. Young, P.B. Wells, R.J. Oldman, O. Plashkevych, O. Vahtras, H. Ågren and V. Carravetta Surface Science Letters, 436, L691-L696 (1999) Attached: surfsc436.pdf

---

695.

Photoionization cross sections of charge-induced gap states: A theoretical study of doped diphenylpolyenes L. Yang, O. Vahtras and H. Ågren Phys. Rev. B 59 (1999) 5457

---

696.

Reduction behavior of the early actinyl ions in aqueous solution Vallet V, Maron L, Schimmelpfennig B, Leininger, Teichteil Ch., Gropen O, Grenthe I and Wahlgren U. J PHYS CHEM A 103 9285-9289 (1999)

---

697.

Reduction of uranyl by hydrogen: an ab initio study Vallet V, Schimmelpfennig B, Maron L, Teichteil Ch, Leininger T, Grenthe I, Gropen O and Wahlgren U. CHEM PHYS 244: (2-3) 185-193 JUN 15 (1999)

---

698.

Resonant soft X-ray emission spectroscopy of surface adsorbates: Theory, computations and measurements of ethylene and benzene on Cu(110) L. Triguero, Y. Luo, L.G.M. Pettersson, H. Ågren, P. Väterlein, M. Weinelt, A. Föhlisch, J. Hasselström, O. Karis and A. Nilsson Phys.Rev.B \bf 59, No 7, 5189-5200 (1999) Attached: surrxis_prb.pdf

---

699.

Resonant X-Ray Raman Scattering F. Gel'mukhanov and H. Ågren Physics Reports, \bf 312, No 3-6, 87-330 (1999)

---

700.

Role of electron-phonon interaction in resonant x-ray Raman scattering by polymers and solids T. Privalov, F. Gel'mukhanov and H. Ågren Phys.Rev. B \bf 59, No 14, 9243-9258 (1999)

---

701.

Separate state vs. transition state Kohn-Sham calculations of X-ray photoelectron binding energies and chemical shifts. L. Triguero, O. Plashkevych, H. Ågren and L.G.M. Pettersson. J. Electron Spectrosc. Rel. Phen., 104 (1999) 195 Attached: dft_xps1999.pdf

---

702.

Solvent effects on the optical properties of conjugated polymers Y.Luo, P.Norman, P.Macak and H.Ågren J.Chem.Phys. \bf 111, No 21, 9853-9858 (1999) Attached: polysol.pdf

---

703.

Spin-Orbit Coupling Effects on the Metal-Hydrogen Bond Homolysis of M(H)(CO)3(H-DAB) (M = Mn, Re; H-DAB = 1,4-Diaza-1,3-butadiene) C. Daniel, D. Guillaumont, C. Ribbing and B. Minaev J. Phys. Chem. A , 103:5766, 1999

---

704.

Spin Uncoupling in Ethylene Activation by Palladium and Platinum Atoms B.F. Minaev and H. Ågren Inter. J. Quantum Chem., 72:581-596 (1999)

---

705.

Spin uncoupling in molecular hydrogen activation by platinum clusters B. Minaev and H. Ågren J. Mol. Catalysis A. Chemical, 149, 179 (1999)

---

706.

The role of one-center spin-orbit coupling in organic chemical reactions B. Minaev and H. Ågren EPA News Letters, 65 (1999) 5-37 Attached: EPA_NewsLett.pdf

---

707.

The Singlet Oxygen Absorption to the Upper State of the Schumann-Runge System: the B-a and B-b Transitions Intensity Calculation B.F. Minaev Phys. Chem. Chem. Phys. , 1:3403 (1999)

---

708.

The Singlet-Triplet Absorption and Photo-dissociation of the HOCl, HOBr and HOI Molecules Calculated by MCSCF Quadratic Response Method. B.F. Minaev \bf J. Phys. Chem. A, 103:7294, 1999.

---

709.

The Singlet-Triplet Transition of the Nitrite-Ion Calculated by MCSCF Quadratic Response Method B.F. Minaev and V.A. Minaeva J. Fluorescence, 72:581, 1999

---

710.

Two-photon absorption of five-membered heteroatomic oligomers: P. Norman, Y. Luo and H. Ågren Opt. Comm. \bf 168, 297 (1999) Attached: tpa2.pdf

---

711.

Vibrational contributions to solute molecular properties obtained through a semi-classical model employing ellipsoidal cavities P.Norman, P.Macak, Y.Luo and H.Ågren J.Chem.Phys. \bf 110, No 16, 7960-7965 (1999) Attached: ethanol.pdf

---

712.

Wave packet dynamics of resonant x-ray Raman scattering: excitation near the Cl LII,III edge of HCl P. Sałek, F. Gel'mukhanov and H. Ågren Phys. Rev. A \bf 59 No. 2, 1147-1159 (1999) Attached: pawel4.ps

---

713.

A semi-classical approximation model for static solvent properties Y. Luo, P. Norman and H. Ågren J. Chem. Phys. \bf 109, 3589 (1998)

---

714.

A theoretical study of the near-edge X-ray absorption spectra of some larger amino acids V. Carravetta, O. Plashkevych and H. Ågren J. Chem. Phys., 109, 1456 (1998) Attached: JCP01456.pdf

---

715.

Benzene adsorbed on Cu(100): Theoretical X-ray absorption, emission and shake calculations L.G.M. Pettersson, H. Ågren, Y. Luo and L.Triguero Surf.Sci. \bf 408, 1 (1998)

---

716.

Calculations of electric field induced second harmonic generation circular dichroism D. Jonsson, Y. Luo, K. Ruud, P. Norman and H. Ågren Chem. Phys. Lett. 288, 371 (1998)

---

717.

Calculations of near-edge X-ray absorption spectra of gas phase and chemisorbed molecules L. Triguero, L.G.M. Pettersson and H.Ågren Phys. Rev. B. 58, 8097 (1998)

---

718.

Channel interference in resonant Auger scattering by surface adsorbated molecules F. Gel'mukhanov, V. Carravetta and H. Ågren Phys.Rev.B \bf 58, No 4, 2216-2227 (1998)

---

719.

Channel interference in x-ray Raman scattering; parity selection rules, dephasing, and localization of core holes F. Gel'mukhanov and H. Ågren J.Electr.Spectr.Rel.Phen. 93, 31-37 (1998)

---

720.

Dielectric and optical properties of pure liquids by means of \it ab initio reaction field theory Y. Luo, P. Norman, H. Ågren, K.O. Sylvester-Hvid and K.V. Mikkelsen Phys. Rev. E. 57, 4778 (1998)

---

721.

Doppler effects in x-ray Raman scattering F. Gel'mukhanov, H. Ågren and P. Sałek Phys.Rev. A 57, No 4, 2511-2526 (1998)

---

722.

Dynamics and coherence in resonant x-ray Raman scattering F. Gel'mukhanov and H. Ågren J.Electr.Spectr.Rel.Phen. \bf 88-91, 29-33 (1998)

---

723.

Effect of substituents on the energies of excited states of mono-substituted and di-substituted benzenes A.N. Frolov and B.F. Minaev Zh. Org. Khim., 34, 1828-1834, 1998

---

724.

Energy-dependent valence photoelectron spectra of SF6. Ab initio calculations and measurements L. Yang, O. Vahtras, H. Ågren, V. Carravetta, L. Karlsson, B. Wannberg, D.M.P. Holland and M.A. MacDonald J. Electron Spectrosc. Rel. Phenom. 94 (1998) 163

---

725.

Excited state polarizabilities in solution obtained by cubic response theory:Calculations on \it para-, \it ortho-, and \it meta-nitroaniline D. Jonsson, P. Norman, H. Ågren, Y. Luo, K.O. Sylvester-Hvid and K.V. Mikkelsen J. Chem. Phys. \bf 109, 6351 (1998)

---

726.

Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules K, Ruud, D. Jonsson, P. Norman, H. Ågren, T. Saue, H.J.Aa. Jensen, P. Dahle and T. Helgaker J. Chem. Phys. 108, 7973 (1998)

---

727.

Internuclear Distance Dependence of the Spin-Orbit Coupling Contributions to Proton NMR Chemical Shifts. B. Minaev, J. Vaara, K. Ruud, O. Vahtras and H. Ågren. Chem. Phys. Letters, 295: 455-461 (1998)

---

728.

Linear response calculations of electronic g-factors and spin-rotational coupling constants for diatomic molecules with a triplet ground stat M. Engström, B. Minaev, O. Vahtras and H. Ågren Chem. Phys. 237, 149 (1998)

---

729.

Measurements of core hole localization in x-ray Raman scattering F. Gel'mukhanov and H. Ågren Pisma Zh.Eksp.Teor.Fiz. 67,No 12,1005 [JETP Lett, 67,No 12,1064] (1998)

---

730.

Molecular length dependence of optical properties in hydrocarbon oligomers Y. Luo, P. Norman, K. Ruud and H. Ågren Chem. Phys. Letters 285,160 (1998)

---

731.

Nonlinear optical properties of multi-dimensional charge transfer functional groups in ferroelectric liquid crystals Y. Luo, M. Lindgren and H. Ågren Optical Materials 9, 216 (1998)

---

732.

Nonlinear optical response of molecules in a nonequilibrium solvation model K.O. Sylvester-Hvid, K.V. Mikkelsen, D. Jonsson, P. Norman and H. Ågren J. Chem. Phys. 109, 5576 (1998)

---

733.

Onsager reaction field description of optical properties of octupolar molecules in solution Y. Luo, P. Norman and H. Ågren J. Am. Chem. Soc, 120, 11188 (1998)

---

734.

Quadratic response calculations of the electronic spin-orbit contribution to nuclear shielding tensors J. Vaara, K. Ruud, O. Vahtras, H. Ågren and J. Jokisaari J. Chem. Phys. 109, 1212 (1998)

---

735.

Reply to "The hyperpolarizability of trans-butadiene revisited" P. Norman, Y. Luo, D. Jonsson and H. Ågren J. Chem. Phys. \bf 108, 4355 (1998)

---

736.

Resonant and nonresonant x-ray scattering spectra of some poly(phenylene)s J.-H. Guo, M. Magnusson, S. Säthe, J. Nordgren, L. Yang, Y. Luo, H. Ågren, K.Z. Xing, N. Johansson, W.R. Salaneck, R. Daik and W.J. Feast J.Chem.Phys. \bf 108, No 14, 5990-5996 (1998)

---

737.

Response Theory Calculations of the Singlet-Triplet Transition Probabilities in the HOCl Molecule. B.F. Minaev and H. Ågren. J. Chem. Soc. Faraday Trans., 94: 2061 (1998)

---

738.

Saturation of optical band gap and properties of five-membered heteroaromatic oligomers Y. Luo, K. Ruud, P. Norman, D. Jonsson and H. Ågren J. Phys. Chem. \bf 102, 1710 (1998)

---

739.

Soft and hard x-ray Raman scattering by oriented symmetrical molecules; selection rules, interference, and dephasing mechanisms F. Gel'mukhanov, T. Privalov and H. Ågren J. Chem. Phys. \bf 109, No 12, 5060-5069 (1998)

---

740.

Some recent developments of high order response theory Y. Luo, D. Jonsson, P. Norman, K. Ruud, O. Vahtras, B. Minaev, H. Ågren, A. Rizzo and K.V. Mikkelsen Int. J. Quant. Chem. \bf 70, 219 (1998)

---

741.

Spectral features of resonant radiative x-ray Raman scattering by polymers and solids F. Gel'mukhanov and H. Ågren Phys.Rev.B \bf 57, No 5, 2780-2792 (1998)

---

742.

Spin Uncoupling in Surface Chemisorption of Unsaturated Hydrocarbons. L. Triguero, L.G.M. Pettersson, B.F. Minaev and H. Ågren. J. Chem. Phys., 108: N3, 1193-1205 (1998)

---

743.

Structure-to-property relations for two-photon absorption of hydrocarbon oligomers P. Norman, Y. Luo and H. Ågren Chem. Phys. Lett. \bf 296, 8 (1998)

---

744.

The Cotton-Mouton effect of liquid water. Part II: The semi-continuum model. K. Ruud, H. Ågren, P. Dahle, T. Helgaker, A. Rizzo, S. Coriani, H. Koch, K. Sylvester-Hvid and K.V. Mikkelsen J.Chem.Phys. \bf 108, 599 (1998)

---

745.

The electric and magnetic properties of fullerenes D. Jonsson, P. Norman, K. Ruud, H. Ågren and T. Helgaker J. Chem. Phys. \bf 109, 572 (1998)

---

746.

The electronic structure of poly(pyridine-2,5-diyl) investigated by soft X-ray absorption and emission spectroscopy L. Yang, J.H. Guo, C. Såthe, A. Agui, J. Nordgren, Y. Luo, H. Ågren, N. Johansson, W.R. Salaneck, L.E. Horsburgh and L.E. Monkman Chem. Phys. 237 (1998) 295

---

747.

The Hartree-Fock limit magnetizability of C60 K. Ruud, H. Ågren, T. Helgaker, P. Dahle, H. Koch and P.R. Taylor Chem. Phys. Lett. \bf 285, 205 (1998)

---

748.

Theoretical study of X-ray circular dichroism of amino acids O. Plashkevych, V. Carravetta, O. Vahtras and H. Ågren Chem. Phys. 232, 49 (1998) Attached: amino1_published.pdf

---

749.

Vibrational corrections to static and dynamic hyperpolarizabilities of pure liquids. Calculations on methanol P. Norman, Y. Luo and H. Ågren J. Chem. Phys. \bf 109, 3580 (1998)

---

750.

Ab initio calculations of electronic g-factors by means of multiconfiguration response theory O. Vahtras, B. Minaev and H. Ågren Chem. Phys. Lett. 281, 186 (1997)

---

751.

Ab initio calculations of the polarizability and the hyperpolarizability of C60 P. Norman, Y. Luo, D. Jonsson and H. Ågren J. Chem. Phys. \bf 106, 8788 (1997)

---

752.

Ab initio static exchange calculations of shake-up spectra of molecules and surface adsorbates V. Carravetta, L. Yang, O. Vahtras, H. Ågren and L.G.M. Pettersson J. Phys. IV (C2), 7, 519 (1997).

---

753.

Account of Spin-Orbit Coupling in Ozonolysis of Olefins. B.F. Minaev and E.M. Kozlo Theor. Experimental Chem., 33:67 (1997)

---

754.

Acetonitrile: A critical test case for solvent induced hyperpolarizabilities obtained by the reaction field model P. Norman, Y. Luo and H. Ågren J. Chem. Phys. \bf 107, 9535 (1997)

---

755.

Assembly and decompostion of building block models to analyze polymer NEXAFS spectra L.G.M. Pettersson, H. Ågren, B.L. Schurmann, A. Lippitz and W.E.S. Unger Int. J. Quant. Chem. 63, 749 (1997)

---

756.

Assigning x-ray absorption spectra by means of soft x-ray emission spectroscopy K. Gunnelin, P. Glans, P. Skytt, J.-H. Guo, J. Nordgren and H. Ågren Phys.Rev.A \bf 57, 864-872 (1997)

---

757.

Auger decay of core excited higher Rydberg states of carbon monoxide S. Sundin, F. Kh. Gel'mukhanov, S.J. Osborne, O. Björneholm, A. Ausmees, A. Kikas, S.L. Sorensen, A. Naves de Brito, R.R.T. Marinho, S. Svensson and H. Ågren .Phys.B:At.Mol.Opt.Phys.\bf 30, 4267-4278 (1997)

---

758.

Band theory versus exciton theory interpretations of x-ray spectra of oligomers and polymers H. Ågren, F. Gel'mukhanov and C. Liegener Int.J.Quant.Chem. \bf 63, No 2, 313-332 (1997)

---

759.

Calculations of NEXAFS spectra of substituted benzenes L. Yang, O. Plachkevytch, H. Ågren and L.G.M. Pettersson J. Phys. IV (C2), 7, 227 (1997)

---

760.

Can substituted benzenes be used as building blocks in core electron shake-up spectra ? L. Yang and H. Ågren Chem. Phys. 222, 139 (1997).

---

761.

Collapse of vibrational structure in spectra of resonant X-ray Raman Scattering F. Gel'mukhanov, T. Privalov and H. Ågren Phys.Rev. \bf A 56, 256-264 (1997)

---

762.

Collapse of vibrational structure in the resonant X-ray photoemission spectrum of CO by frequency detuning S. Sundin, F. Kh. Gel'mukhanov, H. Ågren, S. J. Osborne, A. Kikas, O. Björneholm, A. Ausmees and S. Svensson Phys.Rev.Lett.\bf 79, No 8, 1451-1454 (1997)

---

763.

Collision-Induced b1Σg+ - a1\Deltag, b1Σg+ - X3σg-, and a1\Deltag- X3Σg transition probabilities in molecular oxygen B.F. Minaev and H. Ågren J. Chem. Soc. Faraday Trans., 93, 2231 (1997).

---

764.

Collision induced electronic transitions in complexes between benzene and molecular oxygen. B.F. Minaev, K.V. Mikkelsen and H. Ågren. Chem. Phys. 79, 220 (1997).

---

765.

Density of states versus cross sections interpretations of valence photoelectron spectra L. Yang, V. Carravettta, O. Vahtras and H. Ågren Europhys. Lett. 39 (1997) 389

---

766.

Direct SCF direct static-exchange calculations of electronic spectra H.Ågren, V.Carravetta, O.Vatras and L.G.M.Pettersson Theor.Chem.Acc. \bf 97, 14-40 (1997)

---

767.

Direct SCF - Direct Static Exchange calculations of electronic spectra H. Ågren, V. Carravetta, O. Vahtras and L.G.M. Pettersson Theor. Chem. Accounts. 97, 14 (1997)

---

768.

Erratum:"Resonant x-ray scattering beyond the Born-Oppenheimer approximation: Symmetry breaking in the oxygen resonant x-ray emission spectrum of carbon dioxide A. Cesar, F. Gel'mukhanov, Y. Luo, H. Ågren, P. Skytt, P. Glans, J. Guo, K. Gunnelin, C. Såthe and J. Nordgren J.Chem.Phys. 107, No 7, 2699-2699 (1997)

---

769.

Excitation-energy-dependent resonant photoemission: C 1s-π* spectra of carbon monoxide V. Carravetta, F. Kh. Gel'mukhanov, H. Ågren, S. Sundin, S.J. Osborne, A. Kikas, O. Björneholm, A. Ausmees and S. Svensson Phys.Rev.A 56, 4665 (1997)

---

770.

Excited state properties through cubic response theory; polarizabilities of benzene and naphthalene P. Norman, D. Jonsson and H. Ågren Chem. Phys. Lett. \bf 268, 337 (1997)

---

771.

Femtosecond Dissociation of Core-Excited HCl Monitored by Frequency Detuning O. Björneholm, S. Sundin, S. Svensson, R.R.T. Marinho, A. Naves de Brito, F. Gel'mukhanov and H. Ågren Phys.Rev.Lett. \bf 79, No 17, 3150-3153 (1997)

---

772.

Hyperpolarizability depolarization ratios of nitroanilines P. Norman, Y. Luo, D. Jonsson, H. Ågren, K.O. Sylvester-Hvid and K.V. Mikkelsen J. Chem. Phys. \bf 107, 9063 (1997)

---

773.

Mechanism of intensity increase of the a-b transition in molecular oxygen under the influence of intermolecular interaction G.I. Kobzev, B.F. Minaev and Z.M. Muldahmetov Optics and Spectroscopy, 83, 66-68 (1997)

---

774.

Natural circular dichroism in non-resonant X-ray emission O. Vahtras, H. Ågren and Vincenzo Carravetta J. Phys. B \bf 30, 1493 (1997)

---

775.

Nuclear Dynamics in X-ray Raman Scattering F. Gel'mukhanov and H. Ågren Appl.Phys. A \bf 65, 123-130 (1997)

---

776.

On the initial and final state rules for prediction of near-edge X-ray absorption intensities L. Yang, H. Ågren, L.G.M. Pettersson and V. Carravetta J. Electron Spectr. 82, 209 (1997)

---

777.

Ordinary and rotatory intensities for X-ray absorption at the C-1s edge organic chiral molecules:propylene oxide, trans 1,2- dimethylcyclopropane V. Carravetta, O. Plachkevytch, O. Vahtras and H. Ågren Chem. Phys. Letters, 257, 70-78 (1997) Attached: 9866.pdf

---

778.

Patrial channel photoionization cross sections of polyenes V. Carravettta, L. Yang and H. Ågren Phys. Rev. B 55 (1997) 10044

---

779.

Resonant x-ray scattering beyond the Born-Oppenheimer approximation: Symmetry breaking in the oxygen resonant x-ray emission spectrum of carbon dioxide. A. Cesar, F. Gel'mukhanov, Y. Luo, H. Ågren, P. Skytt, P. Glans, J. Guo, K. Gunnelin, C. Såthe and J. Nordgren J.Chem.Phys. 106, No 9, 3439-3456 (1997)

---

780.

Restoration of selection rules in nonadiabatic resonant X-ray Raman scattering F. Gel'mukhanov, H. Ågren and T. Privalov Zh.Eksp.Teor.Fiz. \bf 112, 37-49 (1997)[JETP \bf 85, No 1, 20-26]

---

781.

Role of screening and angular distribution in resonant x-ray emission of CO P. Skytt, P. Glans, K. Gunnelin, J.-J. Guo, J. Nordgren, Y. Luo and H. Ågren Phys.Rev.A \bf 55, 134-145 (1997)

---

782.

Self-consistent field calculations of X-ray emission spectra of surface adsorbates and polymers H. Ågren, L. G.M. Pettersson, V. Carravetta, Y. Luo, L. Yang and O. Vahtras J. Phys. IV 7 (1997) C2-515

---

783.

Simulations of resonant X-ray emission spectra of molecules. H. Ågren, Y. Luo and F. Gel'mukhanov Appl.Phys. A \bf 65, 115-122 (1997)

---

784.

Single determinant calculations of excited state polarizabilities D. Jonsson, P. Norman and H. Ågren Chem. Phys. \bf 224, 201 (1997)

---

785.

Spin Catalysis of the Cis-Trans Isomerization of Alkenes. B. Minaev, O. Plashkevych, V. Kukueva and H. Ågren Russian J. Phys. Chem. (Zh. Fiz. Khim.), 71 (1997) 277

---

786.

Substituted benzenes as building blocks in near-edge X-ray absorption spectra O. Plashkevych, L. Yang, O. Vahtras, H. Ågren and L.G. Pettersson Chem. Phys., 222, 125 (1997) Attached: fben_published.pdf

---

787.

The hypermagnetizability of molecular oxygen D. Jonsson, P. Norman, O. Vahtras, H. Ågren and A. Rizzo J. Chem. Phys. \bf 106, 8552 (1997)

---

788.

The hyperpolarizability of \it trans-butadiene. A critical test case of quantum chemical models P. Norman, Y. Luo, D. Jonsson and H. Ågren J. Chem. Phys. \bf 106, 1827 (1997)

---

789.

Theoretical investigation of UV photoelectron spectra of pyridine compound molecules L. Yang, H. Ågren and V. Carravetta J. Electron Spectrosc. Rel. Phenom. 87 (1997) 141

---

790.

Theory of natural circular dichroism in x-ray Raman scattering from molecules Y. Luo, O. Vahtras, F. Gel'mukhanov and H. Ågren Phys.Rev. \bf A55, No 4, 2716-2722 (1997)

---

791.

Theory of resonant elastic x-ray scattering by free molecules F. Gel'mukhanov and H. Ågren Phys.Rev.A \bf 56, No 4, 2676-2684 (1997)

---

792.

The Role of Spin-Orbit Coupling in Processes of Synthesis and Destruction of Ozone B.F. Minaev and E.M. Kozlo Theor. Experimental Chem., 33:219 (1997)

---

793.

Unique determination of the cavity radius in Onsager reaction field theory Y. Luo, H. Ågren and K. V. Mikkelsen Chem. Phys. Lett. \bf 275, 145 (1997)

---

794.

A configurational interaction study of the (O2)2 dimer. B.F. Minaev, V.D. Nikolaev and H. Ågren Spectroscopy Letters, 29, 677 (1996).

---

795.

Cluster modelling of core electron photoabsorption of CO adsorbed on Cu (100) L.G.M. Pettersson, H. Ågren, V. Carravetta and O. Vahtras Surface Science, 365, 581 (1996)

---

796.

Core electron shake-up spectra of polyenes. A theoretical study on size and site dependences and excitonic character Li Yang and H. Ågren Phys. Rev. B 54, 13649 (1996)

---

797.

Cubic response functions in the MCSCF approximation Jonsson, P. Norman and H. Ågren J. Chem. Phys., \bf 105, 6401 (1996)

---

798.

Efficient parallel implementation of response theory: Calculations of the second hyperpolarizabilities of polyacenes P. Norman, D. Jonsson, H. Ågren, P. Dahle, K. Ruud, T. Helgaker and H. Koch Chem. Phys. Letters \bf 253, 1 (1996)

---

799.

Ground and excited states hyperpolarizabilities of cis-, trans- and diphenyl- polyenes Y. Luo, P. Norman, D. Jonsson and H. Ågren Mol. Phys. \bf 89, 1409 (1996)

---

800.

Integral properties of channel interference in resonant x-ray scattering F. Gel'mukhanov, H. Ågren, M. Neeb, J.-E. Rubensson and and A. Bringer Phys.Lett.\bf A211, 101-108 (1996)

---

801.

Magnetic hyperpolarizabilities in a cubic response formulation D. Jonsson, P. Norman, O. Vahtras and H. Ågren Theor. Chim. Acta, \bf 93, 235 (1996)

---

802.

Magnetic phosphorescence of molecular oxygen. A study of the b1Σg+ - X3Σg- transition probability using multiconfiguration response theory. B.F. Minaev, O. Vahtras and H. Ågren Chem. Phys. 208, 299 (1996)

---

803.

Non-linear electric and magnetic properties obtained from cubic response functions within the random phase approximation P. Norman, D. Jonsson, O. Vahtras and H. Ågren Chem. Phys. \bf 203, 23 (1996)

---

804.

On the interpretation of the NEXAFS spectrum of molecular oxygen H. Ågren, L. Yang, V. Carravetta and L.G.M. Pettersson Chem. Phys. Letters, 259, 21 (1996)

---

805.

Orbital interpretations of carbonyl shake-up spectra Li Yang and H. Ågren THEOCHEM, 388, 221 (1996).

---

806.

Paramagnetic-exchange spin-catalysis of the cis-trans isomerization of substituted ethylenes. O. Plachkevytch, B.F. Minaev and H. Ågren. J. Phys. Chem., 100, 8308 (1996)

---

807.

Polarization anisotropy in resonant x-ray emission from molecules Y. Luo, H. Ågren and F. Gel'mukhanov Phys.Rev. \bf A53, No 3, 1340-1348 (1996)

---

808.

Quenching of Symmetry Breaking in Resonant Inelastic X-ray scattering by Detuned Excitation A. Cesar, F. Gel'mukhanov, Y. Luo, H. Ågren, P. Skytt, P. Glans, J. Guo, K. Gunnelin, C. Såthe and J. Nordgren Phys.Rev.Lett. 77, No 25, 5035-5038 (1996)

---

809.

Raman, non-Raman and anti-Raman dispersion in resonant x-ray scattering spectra of molecules F. Gel'mukhanov and H. Ågren Phys.Rev.A \bf 54, No 5, 3960-3970 (1996)

---

810.

Raman versus non-Raman behaviour in Resonant Auger spectra of HCL E. Kukk, H. Aksela, S. Aksela, F. Gel'mukhanov, H. Ågren and and S. Svensson Phys.Rev.Lett. \bf 76, No 17, 3100-3103 (1996)

---

811.

Resonant x-ray emission spectroscopy of molecular oxygen P. Glans, K. Gunnelin, P. Skytt, J.-H. Guo, N. Wassdahl, J. Nordgren, H. Ågren, F. Gel'mukhanov, T. Warwick and E. Rotenberg Phys.Rev.Lett. \bf 76, No 14, 2448-2451 (1996)

---

812.

Response theory and calculations of spin-orbit coupling phenomena in molecules H. Ågren, O. Vahtras and B. Minaev Adv. Quant. Chem. \bf 27, 71 (1996)

---

813.

Response theory for static and dynamic polarizabilities of excited states D. Jonsson, P. Norman, Y. Luo and H. Ågren J. Chem. Phys. \bf 105, 581 (1996)

---

814.

Screening in resonant X-ray emission of molecules H. Ågren, Y. Luo, F. Gel'mukhanov and H.J. Aa. Jensen J.Electr.Spectr.Rel.Phen.\bf 82, No 1/2, 125-134 (1996)

---

815.

Self-consistent field calculations of X-ray emission spectra of surface adsorbates: CO/Cu(100) V. Carravetta, L.G.M. Pettersson, O. Vahtras and H. Ågren Surface Science \bf 369, 146 (1996)

---

816.

Static exchange and cluster modelling of core electron shake-up spectra of surface adsorbates: CO/Cu(100) H. Ågren, Vincenzo Carravetta, L. G.M. Pettersson and O. Vahtras Phys. rev. B, 53, 16074 (1996).

---

817.

Static exchange and quantum defect analysis of X-ray absorption spectra of carbonyl compounds. L. Yang, H. Ågren, V. Carravetta and L.G.M. Pettersson Physica Scripta, 54, 614 (1996)

---

818.

The hyperpolarizability of the tricyanomethanide ion in solution Y. Luo, A. Cesar and H. Ågren Chem. Phys. Letters 252, 384 ( Erratum 257, 681 ) (1996)

---

819.

Theory of Auger spectra for molecular field splitted core levels F. Gel'mukhanov, H. Ågren, H. Aksela and S. Aksela Phys.Rev.\bf A53, No 3, 1379-1387 (1996)

---

820.

Theory of x-ray emission of conjugated molecules F. Gel'mukhanov, Li Yang and H. Ågren J.Chem.Phys. \bf 105, 5224-5232 (1996)

---

821.

X-ray Raman scattering involving electronic continuum resonances F. Gel'mukhanov and H. Ågren J.Phys.B:At.Mol.Opt.Phys.\bf 29, 2751-2762 (1996)

---

822.

X-ray resonant scattering involving dissociative states F. Gel'mukhanov and H. Ågren Phys.Rev. \bf A 54, No 1,379-393 (1996)

---

823.

Calculation of NEXAFS spectra for surface-adsorbated Hydroxyl on Cu(111) L.G.M. Pettersson, H. Ågren, O. Vahtras and V. Carravetta J. Chem. Phys. 103, 8713 (1995)

---

824.

Character and spectra of triplet states in short polyenes. B.F. Minaev, D. Jonsson, P. Norman and H. Ågren Chem. Phys. 194, 19 (1995).

---

825.

Core electron chemical shifts in conjugated molecules and polymers F. Gel'mukhanov and H. Ågren J.Chem.Phys. \bf 103, No 13, 5848-5859 (1995)

---

826.

Cubic response functions in the Random Phase Approximation P. Norman, D. Jonsson, O. Vahtras and H. Ågren Chem. Phys. Lett. \bf 242, 7 (1995)

---

827.

Electronic spectra of finite polyenes and polyacetylene obtained by electron and polarization propagator calculations. C.-M. Liegener and H. Ågren Theor. Chim. Acta 89, 335 (1995)

---

828.

\it Ab initio MCSCF and local-density-functional studies of vibrational structures of core level photoelectron spectra of SiH4 and GeH4. Z.S. Liu, G.M. Bancroft, J.S. Tse and H. Ågren. Phys. Rev. A 51, 439 (1995)

---

829.

Multiconfigurational self-consistent reaction field theory for non-equilibrium solvation K.V. Mikkelsen, A. Cesar, H. Ågren and H.J.Aa. Jensen J. Chem. Phys. 103, 9010 (1995)

---

830.

Multiconfiguration Response Calculations of the Cameron Bands of the CO Molecule. B. Minaev, Olexandre Plachkevytch and H. Ågren. J. Chem. Soc. Faraday Trans., \bf 91 (1995) 1729-1733

---

831.

Near-edge core photoabsorption of polyenes. V. Carravetta, H. Ågren, L.G.M. Pettersson and O. Vahtras J. Chem. Phys. 102, 5589 (1995)

---

832.

Near-edge core photoionization of polyacenes. Model molecules for graphite. H. Ågren, V. Carravetta and O. Vahtras Chem. Phys. 195, 47 (1995)

---

833.

Orientational probing of polymeric thin films by NEXAFS.Calculations on polytetrafluoroethylene. H. Ågren, V. Carravetta, O. Vahtras and L.G.M. Pettersson Phys. Rev. B 51, 17848 (1995)

---

834.

Probing symmetry breaking upon core excitation with resonant x-ray fluorescence P. Skytt, J. Guo, N. Wassdahl, J. Nordgren, Y. Luo and H. Ågren Phys.Rev.A \bf 52, 3572-3576 (1995)

---

835.

Random-phase calculations of frequency dependent polarizabilities and hyperpolarizabilities of long polyene chains Y. Luo, H. Ågren, H. Koch, P. Jørgensen and T. Helgaker Phys. Rev. B \bf 51, 14949 (1995)

---

836.

Resonant and non-resonant X-ray scattering from C70 J. Guo, P. Skytt, N. Wassdahl, J. Nordgren, Y. Luo, O. Vahtras and H. Ågren Chem. Phys. Lett. \bf 235, 152 (1995)

---

837.

Response theory and calculations of molecular hyperpolarizabilities Y. Luo, H. Ågren, K. Mikkelsen and P. Jørgensen Adv. Quant. Chem. \bf 26, 165 (1995)

---

838.

Response theory calculations of the Cameron bands of the CO molecule. B.F. Minaev, O. Plachkevytch and H. Ågren. J. Chem. Soc. Faraday Trans., 91, 1729 (1995)

---

839.

Sign change of the hyperpolarizabilities of solvated water K. V. Mikkelsen, Y. Luo, H. Ågren and P. Jørgensen J. Chem. Phys. \bf 102, 9362 (1995)

---

840.

Size dependency of soft X-ray emission spectra. Calculations of finite polyenes and polyacetylene. Y. Luo, C.-M. Liegener and H. Ågren. Chem. Phys. Lett. 233, 123 (1995)

---

841.

Spin-catalysis phenomena. B.F. Minaev and H. Ågren Int. J. Quant. Chem. 57, 519 (1995).

---

842.

Spin-orbit coupling induced chemical reactivity and spin-catalysis phenomena. B.F. Minaev and H. Ågren Czech. Chem. Comm. 60, 339 (1995).

---

843.

Spin-orbit coupling in the intersystem crossing of the ring-opened oxirane biradical. S. Knuts, B. Minaev, O. Vahtras and H. Ågren. Int. J. Quant. Chem. 55, 23 (1995).

---

844.

Static exchange calculations of X-ray absorption fine structures of polymers and surface adsorbates. H. Ågren, V. Carravetta, O. Vahtras and L.G.M. Pettersson Physica B. 208-209, 477 (1995)

---

845.

Sub-eV chemical shifts and strong interference effects measured in the resonance x-ray scattering spectra of aniline Y. Luo, H. Ågren, J. Guo, P. Skytt, N. Wassdahl and J. Nordgren Phys.Rev.A \bf 52, 3730-3736 (1995)

---

846.

Symmetry assignments of occupied and unoccupied molecular orbitals through spectra of polarized resonance inelastic x-ray scattering Y. Luo, H. Ågren and F. Gel'mukhanov J.Phys.B:At.Mol.Opt.Phys. \bf 27,4169-4180 (1995)

---

847.

Symmetry selective resonant inelastic x-ray scattering H. Ågren, Y. Luo, F. Gel'mukhanov, J. Guo, P. Skytt, N. Wassdahl and J. Nordgren Physica B, \bf 208-209,105-107 (1995)

---

848.

Symmetry-selective resonant inelastic x-ray scattering of C60 Y. Luo, H. Ågren, F. Gel'mukhanov, J. Guo, P. Skytt, N. Wassdahl and and J. Nordgren Phys.Rev. \bf B52, No 20, 14479-14496 (1995)

---

849.

The hyperpolarizability of molecular oxygen Y. Luo, H. Ågren and P. Jörgensen THEOCHEM.\bf 336, 61 (1995)

---

850.

Theory of x-ray excitons in conjugated molecules and polymers F. Gel'mukhanov and H. Ågren J.Phys.B:At.Mol.Opt.Phys. \bf 28, 3699-3715 (1995)

---

851.

The Vegard-Kaplan band and the phosphorescent decay of N2. J. Olsen, B.F. Minaev, O. Vahtras, H. Ågren, P. Jørgensen, H.J. Aa. Jensen and T. Helgaker Chem. Phys. Letters 231, 387 (1995).

---

852.

X-ray Raman scattering as a means for studies of near-edge and extended x-ray absorption fine structures F. Gel'mukhanov and H. Ågren Physica B, \bf 208-209, 100-102 (1995)

---

853.

Auger spectra of linear alkynes and alkenes. Experiment and theory C.M. Liegener, S. Svensson and H. Ågren Chem. Phys. 179, 313 (1994)

---

854.

Channel interference in resonance elastic x-ray scattering F. Gel'mukhanov and H. Ågren Phys.Rev. \bf A50, No 2, 1129-1132 (1994)

---

855.

Configuration interaction study of the O2 + C2H4 exciplex. Collision induced probabilities and spin-forbidden radiative and non-radiative transitions. B.F. Minaev, I. Kukeva and H. Ågren Trans. Far. Soc. 90, 1479 (1994)

---

856.

Direct -atomic orbital, static exchange calculations of photoabsorption spectra of large molecules H. Ågren, V, Carravetta, O. Vahtras and L.G.M. Pettersson Chem. Phys. Letters 75, 222 (1994)

---

857.

Direct one-index transformations in multi-configuration response calculations O. Vahtras, H. Ågren and H.J. Aa. Jensen J. Comp. Chem. \bf 15, 573 (1994)

---

858.

\it Ab initio calculations of X-ray emission spectrum of C60 J.H. Guo, Y. Luo, O. Vahtras, P. Skytt, N. Wassdahl and J. Nordgren Chem. Phys. Letters 227, 98 (1994)

---

859.

Observation of an anomalous decay ratio between the molecular field split levels in the S2p core photoelectron and LVV Auger spectrum of H2S S. Svensson, A. Ausmees, S.J. Osborne, G. Bray, F. Gel'mukhanov, H. Ågren, A. Naves de Brito, O.-P. Sairanen, A. Kivimäki, E. Nõmmiste, H. Aksela and S. Aksela Phys.Rev.Lett. \bf 72, No 19,3021-3024 (1994)

---

860.

One- and two-photon absorption spectra of short conjugated polyenes Y. Luo, H. Ågren and S. Stafström J. Phys. Chem. \bf 98, 7782 (1994)

---

861.

On the interpretation of the external heavy atom effect on singlet-triplet transitions. B.F. Minaev, S. Knuts and H. Ågren Chem. Phys. 181, 15 (1994)

---

862.

Phosphorescence of aromatic molecules. S. Knuts, H. Ågren and B.F. Minaev J. Mol. Structure, THEOCHEM. 311, 185 (1994).

---

863.

Polarization features of x-ray absorption spectra measured in the resonance inelastic x-ray scattering mode F. Gel'mukhanov and H. Ågren Phys.Lett. \bf A185, No 4, 407-411 (1994)

---

864.

Radiative lifetimes of triplet spin sublevels of the azabenzenes. H. Ågren, O. Vahtras, Sören Knuts and Poul Jørgensen Chem. Phys. \bf 181, 291 (1994)

---

865.

Resonant inelastic x-ray scattering with symmetry-selective excitation F. Gel'mukhanov and H. Ågren Phys.Rev. \bf A49, No 6, 4378-4389 (1994)

---

866.

Response theory studies of triplet state spectra and radiative lifetimes of naphthalene, quinoxaline, and phthalazine. H. Ågren, B.F. Minaev and S. Knuts J. Phys. Chem. 98, 3943 (1994)

---

867.

Size dependency of soft X-ray emission spectra. Calculations on finite polyenes and polyacetylene Y.Luo, C.Liegener and H.Ågren Chem.Phys.Lett. \bf 233, 123-128 (1994)

---

868.

Solvent induced polarizabilities and hyperpolarizabilities of para-nitroaniline K. V. Mikkelsen, Y. Luo, H. Ågren and P. Jørgensen J. Chem. Phys. \bf 100, 8240 (1994)

---

869.

Stokes doubling in Auger spectra F. Gel'mukhanov and H. Ågren Phys.Lett. \bf A193, 375-379 (1994)

---

870.

Structures of surfaces and amorphous samples obtained by EXAFS measurements in the x-ray Raman-scattering mode F. Gel'mukhanov and H. Ågren Phys.Rev. \bf B50, No 15, 11121-11131 (1994)

---

871.

The interpretation of the Wulf band of ozone B.F. Minaev and H. Ågren Chem. Phys. Letters 217, 531 (1994)

---

872.

The phosphorescence of benzene obtained by ab initio and semi-empirical calculations. S. Knuts, B.F. Minaev, H. Ågren and O. Vahtras Theor. Chim. Acta 87, 343 (1994).

---

873.

Vibrationally and orientationally selective probing of intermolecular potentials in physisorbed molecules O. Björneholm, H. Tillborg, A. Nilsson, N. Mårtensson, H. Ågren and C.M. Liegener Phys. Rev. Lett. 73, 2551 (1994)

---

874.

X-ray emission spectroscopy measured of fluorine substituted methanes P. Glans, R.E. La Villa, Y. Luo, H. Ågren and J. Nordgren J.Phys.B:At.Mol.Opt.Phys. \bf 27, 3399-3414 (1994)

---

875.

Ab initio study of the NMR shielding constants and spin-spin coupling constants in cyclopropene. Andrzej Barszczewicz, Michal Jaszunski, Krystyna Kamielnska-Trela, T. Helgaker, Poul Jørgensen and O. Vahtras Theo. Chim. Acta 87, 19 (1993)

---

876.

Accurate photoionization cross sections in diatomic molecules studied by multi-configuration linear response theory V. Carravetta, Y. Luo and H. Ågren Chem. Phys. 174, 141 (1993)

---

877.

Calculation of X-ray emission spectra of molecules and polymers by the Green's function method C.-M. Liegener and H. Ågren J. Chem. Phys. 99, 2821 (1993)

---

878.

Calculations of near-edge X-ray absorption spectra of molecules and polymers by a Green's function method C.-M. Liegener and H. Ågren Phys. Rev. B 48, 789 (1993)

---

879.

Dipole hyperpolarizability surfaces of ammonia V. Spirko, Y. Luo, H. Ågren and P. Jørgensen J. Chem. Phys. \bf 99, 7331 (1993)

---

880.

Direct atomic-orbital-based self-consistent-field calculations of non-linear molecular properties. Application to frequency dependent hyperpolarizabilities of para-nitroanaline H. Ågren, O. Vahtras, H. Koch, T. Helgaker and P. Jørgensen J. Chem. Phys. \bf 98, 6417 (1993)

---

881.

Do shape resonances exist in molecular shake spectra ? S. Svensson and H. Ågren Chem. Phys. Letters 205, 387 (1993)

---

882.

Do shape resonances exist in molecular shake spectra. S. Svensson and H. Ågren Chem. Phys. Letters 205, 387 (1993)

---

883.

Doubly ionized states of carbon hexafluorobenzene studied by high-resolution Auger and double charge transfer spectroscopies W.J. Griffiths, S. Svensson, A. Naves de Brito, N. Correia, B. Wannberg, M.L. Langford, F.M. Harris, C.M. Liegener and H. Ågren J. Chem. Soc.Faraday Trans. 89, 1637 (1993)

---

884.

Doubly ionized states of carbon tetrafluoride W.J. Griffiths, S. Svensson, A. Naves de Brito, N. Correia, C.J. Reid, M.L. Langford, F.M. Harris, C.M. Liegener and H. Ågren Chem. Phys. 173, 109 (1993)

---

885.

Experimental and theoretical investigation of the soft X-ray emission spectrum of molecular oxygen. P. Glans, J. Nordgren, H. Ågren and A. Cesar J. Phys. B. 98, 6417 (1993)

---

886.

Experimental and theoretical studies of XPS core levels of acetonitrile, acrylonitrile and propionitrile: Model molecules for polyacrylonitrile A. Naves de Brito, S. Svensson, H. Ågren and J. Delhalle J. Electron Spectrosc. 63, 239 (1993)

---

887.

Frequency dependent polarizabilities and first hyperpolarizabilities of H2O Y. Luo, H. Ågren, O. Vahtras, P. Jørgensen, V. Spirko and H. Hettema J. Chem. Phys. \bf 98, 7159 (1993)

---

888.

Frequency dependent polarizabilities and second hyperpolarizabilities of N2 Y. Luo, H. Ågren, O. Vahtras and P. Jørgensen Chem. Phys. Lett. \bf 205, 555 (1993)

---

889.

Integral approximations for LCAO-SCF calculations O. Vahtras, J. Almlöf and M. Feyereisen Chem. Phys. Lett. \bf 213, 514 (1993)

---

890.

Large scale random phase calculations for direct self-consistent field wave functions H. Koch, H. Ågren, T. Helgaker, P. Jørgensen and H.J. Aa. Jensen Chem. Phys. \bf 172, 13 (1993)

---

891.

Multi-configuration linear response approaches to photoionization cross sections. H. Ågren, V. Carravetta, H.J. Aa. Jensen, P. Jørgensen and J. Olsen Phys. Rev. A, 47, 3810 (1993)

---

892.

Multi-configuration quadratic response calculations of two-photon electronic transition probabilities of H2O Y. Luo, H. Ågren, O. Vahtras and P. Jørgensen Chem. Phys. Letters \bf 204, 587 (1993)

---

893.

Multiconfiguration response theory calculations of singlet and triplet spectra of the azabenzenes. Sören Knuts, O. Vahtras and H. Ågren J. Mol. Struct.:THEOCHEM, \bf 279, 249 (1993)

---

894.

Relaxation and correlation contributions to molecular double core ionization energies H. Ågren and H.J.Aa. Jensen Chem. Phys. 172, 45 (1993)

---

895.

Response theory calculations of the vibronically induced 1A1g -1B2u two-photon spectrum of benzene Y. Luo, H. Ågren, S. Knuts, B.F. Minaev and Jørgensen Chem. Phys.Letters \bf 209, 513 (1993)

---

896.

Spin-orbit coupling in molecular Auger spectra. Validity of propensity rules for water H. Ågren and O. Vahtras J. Phys. B. Letters. 26, 913 (1993)

---

897.

The hyperpolarizability dispersion of para-nitroaniline Y. Luo, H. Ågren, O. Vahtras and P. Jørgensen Chem. Phys. Letters \bf 207, 190 (1993)

---

898.

The nuclear spin-spin coupling in N2 and CO. O. Vahtras, H. Ågren, Poul Jørgensen, T. Helgaker and H. Jörgen Aa. Jensen Chem. Phys. Lett. \bf 209, 201 (1993)

---

899.

The two-photon spectrum of pyrimidine. Role of vibronic coupling Y. Luo, H. Ågren, S. Knuts and P. Jørgensen Chem. Phys. Letters \bf 213, 356 (1993)

---

900.

The vibronically induced phosphorescence in benzene B.F. Minaev, S. Knuts, H. Ågren and O. Vahtras Chem. Phys. 175, 245 (1993)

---

901.

Very slow spontaneous dissociation of CO2+ observed by means of a heavy ion storage ring. L.H. Andersen, J.H. Posthumus, O. Vahtras, H. Ågren, N. Elander, A. Nunez, A. Scrinzi, M. Natiello and M. Larsson Phys. Rev. Letters, 71, 1812 (1993)

---

902.

Auger and double charge transfer spectra of polyconjugated hydrocarbons:Butadiene, hexatriene and polyacetylene C.-M. Liegener, A. Naves de Brito, H. Ågren, W.J. Griffiths, S. Svensson and F.M. Harris Phys. Rev B. 46, 11295 (1992)

---

903.

Calculation of time autocorrelation and spectral functions using locally expanded potentials A. Cesar and H. Ågren Int.J.Quant.Chem. 42, 365-401 (1992)

---

904.

High resolution XPS study of Cr(CO)6 in the gas phase A. Nilsson, N. Mårtensson, S. Svensson, L. Karlsson, D. Nordfors, U. Gelius and H. Ågren J. Chem. Phys. 96, 8770 (1992)

---

905.

Indirect nuclear spin-spin coupling constants from multiconfiguration linear response theory O. Vahtras, H. Ågren, Poul Jørgensen, H. Jørgen Aa. Jensen, Søren Padkjær and T. Helgaker J. Chem. Phys. 96, 6120 (1992)

---

906.

Model calculations of Auger energy shifts in liquid water and ice S. Knuts and H. Ågren Physica Scripta, T41, 95 (1992)

---

907.

Multiconfigurational quadratic response functions for singlet and triplet perturbations: The phosphorescence lifetime of formaldehyde. O. Vahtras, H. Ågren, Poul Jørgensen, H. Jorgen Aa. Jensen, T. Helgaker and J. Olsen J. Chem. Phys. 97, 9178 (1992)

---

908.

Nonradiative and dissociative decay channels of core-excited H2S studied by ab initio calculations A. Naves de Brito and H. Ågren Phys Rev. A. 45, No 11, 7953-7962 (1992)

---

909.

Solvatochromatic shifts studied by multi-configuration self-consistent reaction field theory. Applications to Azabenzenes H. Ågren, S. Knuts, K. Mikkelsen and H.J.Aa. Jensen Chem. Phys. 159, 211 (1992)

---

910.

Spin-orbit coupling constants in a multiconfiguration linear response approach O. Vahtras, H. Ågren, P. Jørgensen, H. J. Aa. Jensen, T. Helgaker and J. Olsen J. Chem. Phys. 96, 2118 (1992)

---

911.

State interference in resonance Auger and x-ray emission A. Cesar and H. Ågren Phys.Rev.A \bf 45, No 5, 2833-2841 (1992)

---

912.

The Auger shake-up satellite spectrum of the N2 molecule S. Svensson, A. Naves de Brito, M.P. Keane, N. Correia, L. Karlsson, C.-M. Liegener and H. Ågren J. Phys. B. 25, 135 (1992)

---

913.

The C1s core binding energy shifts of ethene, 1,3-butadiene, 1,3,5-hexatriene. The analogue to a surface shift observed on a quasi one-dimensional system. A. Naves de Brito, S. Svensson, M.P. Keane, H. Ågren and N. Correia Europhysics Letters, 20, 205 (1992)

---

914.

The core electron shake phenomenon H. Ågren and V. Carravetta Int. J. Quant. Chem. 42, 685 (1992)

---

915.

Theory of molecular Auger spectra H. Ågren, A. Cesar and C.-M. Liegener Adv.Quant.Chem. 23, 1-82 (1992)

---

916.

The second-order energy contribution from the spin-orbit interaction operator to the potential energy curve of Cr2 O. Vahtras, H. Ågren, P. Jørgensen, H. J. Aa. Jensen and T. Helgaker Int. J. Quant. Chem. 41, 729 (1992)

---

917.

XPS core spectral functions of free and physisorbed molecular oxygen D. Nordfors, H. Ågren and K. Mikkelsen Chem. Phys. 164, 173 (1992)

---

918.

X-ray induced electron yield spectra of thin films of 1,3-trans-butadiene and 1,3,5- hexatriene A. Naves de Brito, S. Svensson, N. Correia, M.P. Keane, H. Ågren, O.-P. Sarinen, A. Kivimäki and S. Aksela J. Electron Spectrosc. 59, 293 (1992)

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