1.

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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2.

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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3.

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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4.

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 JCTC vol. 8, pp. 257–263 (2012) DOI: 10.1021/ct200816z

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5.

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, 00, 000 (2012)

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6.

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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7.

Reorientation Dynamics in Liquid Alcohols from Raman Spectroscopy K. Lin, N. Hu, X.G. Zhou, S.L. Liu and Y. Luo , J. Raman Spectr., 43 (2012) 82

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8.

Spin-spin and spin-orbit interactions in nanographene fragments - a quantum chemistry approach S. Perumal, B. Minaev and H. Ågren J. Chem. Phys. 00, 000 (2012)

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9.

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

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10.

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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11.

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. 00, 000 (2012)

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12.

Accurate Bond Dissociation Enthalpies by Using Doubly Hybrid XYG3 Functional I. Y. Zhang, J. M. Wu, Y. Luo and X. Xu , J. Comput. Chem., 32 (2011) 1824.

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13.

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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14.

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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15.

A first principles study on the dissociation and rotation processes of a single O2 molecule on the Pt(111) surface Q. Fu, J.-L. Yang and Y. Luo , J. Phys. Chem. C, 115 (2011) 6864.

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16.

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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17.

Assignments of Inelastic Electron Tunneling Spectra of Semifluorinated Alkanethiol Molecular Junctions L. L. Lin, B. Zou, C.-K. Wang and Y. Luo J. Phys. Chem. C, 115 (2011) 20301

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18.

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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19.

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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20.

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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21.

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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22.

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

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23.

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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24.

Density-matrix approach for the electroluminescence of molecules in a scanning tunneling microscope G. J. Tian, J. –C. Liu and Y. Luo Phys. Rev. Lett., 106 (2011) 177401

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25.

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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26.

Differences in two-photon and one-photon absorption profiles induced by vibronic coupling: The case of dioxaborine heterocyclic dye, N. Lin, Y. Luo, K. Ruud, X. Zhao, F. Santoro and A. Rizzo , ChemPhysChem 12 (2011) 3392

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27.

Dispersion and Back-Donation Gives Tetracoordinate [Pd(PPh3)4] M. S. G. Ahlquist and P.-O. Norrby Angewandte Chemie International Edition, 2011, 50, 11794–11797 DOI: 10.1002/anie.201105928

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28.

Electroluminescence of molecules in a scanning tunneling microscope: Role of tunneling electrons and surface plasmons G. J. Tian and Y. Luo Phys. Rev. B 84 (2011) 205419

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29.

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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30.

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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31.

Energy Landscape Inside the Cage of Neutral and Charged N@C60 X. N. Song, Y. Ma, C. K. Wang and Y. Luo Chem. Phys. Lett., 517 (2011) 199 DOI: 10.1016/j.cplett.2011.10.045

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32.

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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33.

Exploring concerted effects of base pairing and stacking on the excited-state nature of DNA oligonucleotides by DFT and TD-DFT studies Y. J. Ai, G.-L. Cui, Q. Fang, W.-H. Fang and Y. Luo Int. J. Quant. Chem. 111 (2011) 2366

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34.

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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35.

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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36.

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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37.

Imaging molecular potentials using ultrahigh resolution resonant photoemission C.Miron, C.Nicolas, ...Y.-P.Sun and F.Gelmukhanov... Nature Physics 000,000 (2011)

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38.

Inelastic Electron Tunneling Spectroscopy of Gold-benzenedithiol-Gold Junctions: Accurate Determination of Molecular Conformation L. L. Lin, C.-K. Wang and Y. Luo ACS Nano 5 (2011) 2257

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39.

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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40.

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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41.

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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42.

Intrinsic Property of Flavin Mononucleotide Controls its Optical Spectra in Three Redox States, Y. J. Ai, G. J. Tian, R.Z. Liao, Q. Zhang, W.-H. Fang and Y. Luo , ChemPhysChem 12 (2011) 2899

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43.

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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44.

Laser-launched evanescent surface plasmon polariton field utilized as a direct coherent pumping source to generate emitted nonlinear four-wave mixing radiation, Q. Zhang, K. Lin and Y. Luo Optics Express, 19 (2011) 4991.

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45.

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

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46.

Modeling Solvatochromism of a Quinolinium Betaine Dye in Water Solvent Using Sequential Hybrid QM/MM and Semicontinuum Approach N. Arul Murugan J. Phys. Chem. B, 2011, 115 (5), pp 1056–1061 DOI: 10.1021/jp1049342

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47.

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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48.

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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49.

Molecular Polarization Bridging Physical and Chemical Enhancements in Surface Enhanced Raman Scattering S. Duan, X. Xu, Y. Luo and Z.Q. Tian Chem. Comm. 47 (2011) 11438

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50.

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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51.

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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52.

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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53.

Photoisomerization mechanism of 4-methylpyridine explored by electronic structure calculations and nonadiabatic dynamics simulations J. Cao, Q. Fang and W.-H. Fang J. Chem. Phys., 134 (2011) 044307

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54.

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

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55.

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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56.

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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57.

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. 000,000 (2011)

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58.

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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59.

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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60.

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

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61.

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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62.

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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63.

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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64.

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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65.

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

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66.

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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67.

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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68.

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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69.

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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70.

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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71.

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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72.

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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73.

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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74.

Tuning chemical enhancement of SERS by controlling the chemical reduction of graphene oxide nanosheets X.X. Yu, H.B. Cai, W.H. Zhang, X.J. Li, N. Pan, Y. Luo, X.P. Wang and J.G. Hou， ACS Nano, 5 (2011) 952

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75.

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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76.

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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77.

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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78.

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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79.

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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80.

Understanding the influence of the guest-host interaction on the conformations of short peptides in the hydrophobic cavity: a computational study    W. Hua, L. Xu, Y. Luo and S. Li , ChemPhysChem 12 (2011) 1325.

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81.

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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82.

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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83.

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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84.

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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85.

Basis set dependence of the doubly hybrid XYG3 functional I. Y. Zhang, Y. Luo and X. Xu J. Chem. Phys., 133 (2010) 104105

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86.

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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87.

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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88.

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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89.

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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90.

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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91.

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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92.

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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93.

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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94.

Effects of Co-existing Isomers on Two-Photon Absorption of Organic Molecules in Solutions K. Zhao and Y. Luo J. Phys. Chem. B, 114 (2010) 13167

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95.

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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96.

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: Part B of Cell Transplantation (2010)

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97.

Effects of Structural Fluctuations on Two-Photon Absorption Activity of Interacting Dipolar Chromophores K. Zhao, P.-W. Liu, C.-K. Wang and Y. Luo J. Phys. Chem. B, 114 (2010) 10814

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98.

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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99.

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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100.

Field Effects on Statistical Behavior of Single Molecular Junctions in Aqueous Solution H. Cao, J. Ma and Y. Luo Nano Res. 3 (2010) 350

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101.

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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102.

Formation and electronic transport properties of bimolecular junctions based on aromatic coupling， L. L. Lin, X. N. Song, Y. Luo and C.-K. Wang , J. Phys. Condens. Mat., 22 (2010) 325102

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103.

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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104.

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

---

105.

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

---

106.

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

---

107.

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

---

108.

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

---

109.

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

---

110.

Iridium catalyzed hydrogenation of CO2 under basic conditions-Mechanistic insight from theory M.S.G. Ahlquist Journal of Molecular Catalysis A-Chemical, 324 (2010) 3-8. DOI: 10.1016/j.molcata.2010.02.018

---

111.

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

---

112.

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

---

113.

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)

---

114.

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

---

115.

Molecular structure in water and solutions studied by photon-in/photon-out soft X-ray spectroscopy J.H. GUO and Y. LUO J. Elec. Spec. Rel. Phen. 177 (2010) 181

---

116.

Nonadiabatic Histidine Dissociation of Hexacoordinate Heme in Neuroglobin Protein F. Zhang, Y. J. Ai, Y. Luo and W.-H. Fang J. Phys. Chem. A, 114 (2010) 1980.

---

117.

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)

---

118.

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)

---

119.

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

---

120.

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

---

121.

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

---

122.

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

---

123.

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

---

124.

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

---

125.

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

---

126.

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

---

127.

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

---

128.

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)

---

129.

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)

---

130.

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)

---

131.

Structural dependent quantum confinement effect in hydrogen-terminated nanodiamond clusters J. Jiang, L. Sun, B. Gao, Z. Wu, W. Lu, J.-L. Yang and Y. Luo J. Appl. Phys., 108 (2010) 094303

---

132.

Structures of Water Molecules Adsorbed on a Gold Electrode under Negative Potentials S. Duan, D. Y. Wu, X. Xu, Y. Luo and Z.Q. Tian J. Phys. Chem. C 114 (2010) 4051

---

133.

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

---

134.

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

---

135.

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

---

136.

The Microscopic Structure of Liquid Methanol from Raman Spectroscopy K. Lin, X. G. Zhou, Y. Luo and S.L. Liu J. Phys. Chem. B 114 (2010) 3567

---

137.

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

---

138.

Trends in R–X Bond Dissociation Energies (R= Me, Et, i-Pr, t-Bu, X= H, Me, Cl, OH) I. Y. Zhang, J. Wu, Y. Luo and X. Xu J. Chem. Theo. Comput., 6 (2010) 1462

---

139.

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

---

140.

Ultrafast Deactivation Processes in the 2-Aminopyridine Dimer and the A-T Base Pair: Similarities and Differences Y. J. Ai, F. Zhang, G. Cui, Y. Luo and W.-H. Fang J. Chem. Phys., 133 (2010) 064302

---

141.

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)

---

142.

Understanding the concept of randomness in inelastic electron tunneling excitations, Q. Fu, Y. Luo, J.-L. Yang and J.G. Hou , Phys. Chem. Chem. Phys., 12 (2010) 12012.

---

143.

Understanding the scattering mechanism of single-walled carbon nanotube based gas sensors J. Zhong, J.-H. Guo, B. Gao, J.-W. Chiou, J. Lia, W. Chua, W.-F. Pong, C. Chang, Y. Luo and Z.Y. Wu , Carbon 48 (2010) 1970

---

144.

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)

---

145.

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

---

146.

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

---

147.

Wavelength-Dependent Photodissociation of Benzoic Acid Monomer in alpha C-O Fission Q. Fang and Y. J. Liu J. Phys. Chem. A 114 (2010) 680

---

148.

Weak Gate Effect in 1,3-Benzenedithiol Molecular Device W.Y. Su and Y. Luo , Chin. Phys. Lett. 27 (2010) 048502

---

149.

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)

---

150.

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

---

151.

XYG3s: Speedup of the XYG3 fifth-rung density functional with scaling-all-correlation method I. Y. Zhang, J. Wu, Y. Luo and X. Xu J. Chem. Phys., 132 (2010) 194105

---

152.

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)

---

153.

Ab initio study of energy band structures of GaAs nano clusters J. Jiang, B. Gao, T.-T. Han and Y. Fu Appl. Phys. Lett. 94 (2009) 092110

---

154.

A first principles study on optical transparency mechanism in Dy doped alpha-SiAlON ceramics H. M. Zhong, Q. Liu, J. Jiang, G. Y. Sun and Y. Luo J. Appl. Phys. 106, (2009) 093514

---

155.

A first principles study on the geometric and electronic structures of the FeO/Pt(111) surface W.-H. Zhang, Z.Y. Li, Y. Luo and J.-L. Yang J. Phys. Chem. C, 113 (2009) 8302

---

156.

A multi-dimensional microcanonical Monte Carlo study of S-0 -> T-1 intersystem crossing of isocyanic acid F. Zhang, W.-H. Fang, Y. Luo and R.Z. Liu Sci. China Ser. B - Chem., 52 (2009) 1885

---

157.

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

---

158.

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)

---

159.

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

---

160.

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

---

161.

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

---

162.

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

---

163.

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

---

164.

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

---

165.

Density functional study on the mechanism of CO oxidation with activated water on O/Au(111) surface W.-H. Zhang, Z. Y. Li, Y. Luo and J.-L. Yang Chin. Sci. Bulli. 54 (2009) 1973

---

166.

Design and Control of Electron Transport Properties of Single Molecules S. Pan, Q. Fu, T. Huang, A. Zhao, B. Wang, Y. Luo, J.-L. Yang and J.G. Hou Proc. Natl. Acad. Sci. USA, 106 (2009) 15259

---

167.

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

---

168.

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

---

169.

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

---

170.

Exploring at nanoscale from first principles Q. Fu, L.F. Yuan, Y. Luo and J.L. Yang Fronti. Phys. China, 4 (2009) 256

---

171.

First-principles calculations of adsorption and dehydrogenation of trans-2-butene molecule on Pd(110) surface Q. Fu, J.-L. Yang and Y. Luo J. Chem. Phys. 131 (2009) 154703

---

172.

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

---

173.

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

---

174.

How Graphene Is Cut upon Oxidation? Z.Y. Li, W.-H. Zhang, Y. Luo; J.-L. Yang, and J. G. Hou J. Am. Chem. Soc. (Communication) 131 (2009) 6320

---

175.

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

---

176.

Mechanism for Tautomerization Induced Conductance Switching of Naphthalocyanin Molecule Q. Fu, J.-L. Yang and Y. Luo Appl. Phys. Lett. 95 (2009) 182130

---

177.

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

---

178.

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

---

179.

Molecular Dynamics and Quantum Chemistry Study on Conformations and Optical Properties of Hydrogen Bonded Dipolar Merocyanine Dyes K. Zhao, Y.Q. Tu and Y. Luo J. Phys. Chem. B, 113 (2009) 10271.

---

180.

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).

---

181.

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

---

182.

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.

---

183.

Nonradiative decay of the lowest excited singlet state of 2-aminopyridine is considerably faster than the radiative decay F. Zhang, Y. J. Ai, Y. Luo and W.-H. Fang J. Chem. Phys. 130 (2009) 144315

---

184.

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

---

185.

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

---

186.

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

---

187.

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.

---

188.

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

---

189.

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

---

190.

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

---

191.

Photonic energy band structure of excitonic quantum dot dimer system Y. Fu J. Appl. Phys. vol.106, p.054302(5), 2009.

---

192.

Pressure dependence of crystal structure and molecular packing in anthracene N. Arul Murugan and P.C. Jha Molecular Physics, 107:16, 1689 (2009)

---

193.

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)

---

194.

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)

---

195.

Reaction Mechanism of the Dinuclear Zinc Enzyme N-Acyl-L-homoserine Lactone Hydrolase: A Quantum Chemical Study R. Z. Liao, J. G. Yu and F. Himo Inorganic Chemistry web release data: Jan. 21, 2009 DOI: 10.1021/ic801531n Attached: ic801531n.pdf

---

196.

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)

---

197.

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)

---

198.

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

---

199.

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

---

200.

Single Molecule’s Conductance Depending On Its Orientation Y.S. Ning, J. Jiang, Q. Fu, J.Z. Liu, Z.L. Shi, Y. Luo, B.Z. Tang and N. Lin J. Phys. Chem. C, 113 (2009) 26.

---

201.

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

---

202.

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

---

203.

Solvent Dependence of Conformational Distribution, Molecular Geometry and Electronic Structure in Adenosine. N. Arul Murugan and Håkan W. Hugosson JPC-B, 113(4), 1012(2009). DOI: 10.1021/jp803058g

---

204.

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)

---

205.

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

---

206.

Stabilizing single-molecular Raman spectrum of a nonbonding molecule on Ag nanoparticles Z. Luo, Y. Luo, J. Li, K. Liu, H. Fu, Y. Ma and J.N. Yao Chem. Commun., 2009, 1342 - 1344 DOI: 10.1039/b819402e

---

207.

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)

---

208.

Strain effect in determining the geometric shape of self-assembled quantum dot X.-F. Yang, K. Fu, W. Lu, W.-L. Xu and Y. Fu J. Phys. D: Appl. Phys. vol.42, p.125414(8), 2009.

---

209.

Strain-induced Stranski-Krastanov three-dimensional growth mode of GaSb quantum dot on GaAs substrate K. Fu and Y. Fu Applied Physics Letters, vol. 94, p. 181913 (2009) DOI: 10.1063/1.3132054

---

210.

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)

---

211.

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

---

212.

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

---

213.

Theoretical Study of Vibration Spectra of Sensitizing Dyes for Photoelectrical Converters Based on Ruthenium(II) and Iridium(III) Complexes B.F. Minaeva, V.A. Minaevaa, G.V. Baryshnikova, M A. Girtub and H. Ågren Russian Journal of Applied Chemistry, 2009, Vol. 82, pp. 1211-1221. DOI: 10.1134/S1070427209070106

---

214.

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

---

215.

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

---

216.

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

---

217.

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

---

218.

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 Chem. Phys. Lett., 468, 119 (2009)

---

219.

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)

---

220.

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

---

221.

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

---

222.

Ab initio study of the one- and two-photon circular dichroism of R-(+)-3-methyl-cyclopentanone A. Rizzo, N. Lin and K. Ruud J. Chem. Phys. 128, 164312 (2008)

---

223.

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)

---

224.

A density functional theory study of shake-up satellites in photoemission of carbon fullerenes and nanotubes B. Gao, Z.Y. Wu and Y. Luo J. Chem. Phys. 128 (2008) 234704

---

225.

A first-principles study of NO adsorption and oxidation on Au(111) surface W.-H. Zhang, Z.Y. Li, Y. Luo and J.-L. Yang J. Chem. Phys. 129 (2008) 134708

---

226.

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.

---

227.

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

---

228.

A Molecular View on Electron Transport in Molecular Electronic Devices M. Kula, J. Jiang and Y. Luo J. Comput. Theor. Nanosci. 5, (2008) 401

---

229.

An efficient first-principles approach for electronic structures calculations of nanomaterials B. Gao, J. Jiang, K. Liu, Z. Wu, W. Lu and Y. Luo J. Comput. Chem. 29 (2008) 434

---

230.

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.

---

231.

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

---

232.

Carrier wave-packet transport under the influence of charged quantum dot in small-area resonant tunneling diode Y. Hou, W.-P. Wang, N. Li, W.-L. Xu, W. Lu and Y. Fu Appl. Phys. Lett. vol.93, p.132108, 2008

---

233.

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

---

234.

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

---

235.

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

---

236.

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).

---

237.

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).

---

238.

Density functional theory study of the stereoselectivity in small peptide-catalyzed intermolecular aldol reactions P. Hammar, A. Córdova and F. Himo Tetrahedron: Asymmetry Volume 19, Issue 13, 11 July 2008, Pages 1617-1621 DOI: 10.1016/j.tetasy.2008.06.014

---

239.

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

---

240.

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.

---

241.

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)

---

242.

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

---

243.

Effects of intermolecular interaction on inelastic electron tunneling spectra M. Kula and Y. Luo J. Chem. Phys. 128 (2008) 064705.

---

244.

Effects of series and parallel resistances on the current-voltage characteristics of small-area air-bridge resonant tunneling diode Y. Hou, W.-P. Wang, N. Li, W. Lu and Y. Fu J. Appl. Phys. vol.104, p.074508(5), 2008

---

245.

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.

---

246.

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)

---

247.

Energy gap, electronic structure and X-ray spectroscopies of finite semiconducting single-walled carbon nanotubes B. Gao, J. Jiang, Z.Y. Wu and Y. Luo J. Chem. Phys. 128 (2008) 084707

---

248.

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

---

249.

First-principles LDA+U studies of the In-doped ZnO transparent conductive oxide X. H. Zhou, Q.-H. Hu and Y. Fu J. Appl. Phys. vol.104, p.063703(6), 2008.

---

250.

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

---

251.

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)

---

252.

Identification of Switching Mechanism in Molecular Junctions by Inelastic Electron Tunneling Spectroscopy H. Cao, J. Jiang, J. Ma and Y. Luo J. Phys. Chem. C, 112 (2008) 11018.

---

253.

Investigations into conformational transitions and solvation structure of a 7-piperidino-5,9-methanobenzo[8] annulene in water. N. Arul Murugan and Håkan W. Hugosson PCCP,10,6135(2008) DOI: 10.1039/b805505j

---

254.

Kinetic Monte Carlo study of metal organic chemical vapor deposition growth dynamics of GaN thin film at microscopic level K. Fu, Y. Fu, P. Han, Y. Zhang and R. Zhang Journal of Applied Physics, vol. 103, p.103524(7), 2008 DOI: 10.1063/1.2927389

---

255.

Kinetic Monte Carlo study of metal organic chemical vapor deposition growth mechanism of GaSb quantum dots K. Fu and Y. Fu Appl. Phys. Lett. vol. 93, p.101906, 2008 DOI: 10.1063/1.2981515 Attached: Document.txt

---

256.

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

---

257.

Molecular modeling of inelastic electron transport in molecular junctions J. Jiang, M. Kula and Y. Luo J. Phys. Conden. Matter 20 (2008) 374110

---

258.

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

---

259.

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

---

260.

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)

---

261.

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

---

262.

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

---

263.

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

---

264.

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

---

265.

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

---

266.

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)

---

267.

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)

---

268.

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

---

269.

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

---

270.

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

---

271.

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

---

272.

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

---

273.

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

---

274.

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)

---

275.

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.

---

276.

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).

---

277.

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).

---

278.

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)

---

279.

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).

---

280.

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

---

281.

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

---

282.

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

---

283.

Temperature-Dependent Statistical Behavior of Single Molecular Conductance in Aqueous Solution H. Cao, J. Jiang, J. Ma and Y. Luo J. Am. Chem. Soc. (Communication) 132 (2008) 6674

---

284.

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

---

285.

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

---

286.

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.

---

287.

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

---

288.

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

---

289.

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.

---

290.

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)

---

291.

Vibronically-induced change in the chiral response of molecules revealed by electronic circular dichroism spectroscopy N. Lin, Y. Luo, F. Santoro, X. Zhao and A. Rizzo Chem. Phys. Lett. 464 (2008) 144

---

292.

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

---

293.

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

---

294.

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

---

295.

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

---

296.

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

---

297.

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

---

298.

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)

---

299.

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

---

300.

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)

---

301.

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)

---

302.

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)

---

303.

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

---

304.

A molecular dynamics study of Cyclophilin A free and in complex with the Ala-Pro dipeptide. P. Mark and L. Nilsson Eur Biophys J 36(3), 213-224. (2007)

---

305.

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)

---

306.

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)

---

307.

Breakdown of optical power limiting and dynamical two-photon absorption for femtosecond laser pulses in molecular medium C.-K. Wang, J.-C. Liu, K. Zhao, Y. -P. Sun and Y. Luo J. Opt. Soc. Am. B 24 (2007) 2436

---

308.

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)

---

309.

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).

---

310.

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)

---

311.

Dark currents of GaAs/AlGaAs quantum-well infrared photodetectors N. Li, D.-Y. Xiong, X.-F. Yang, W. Lu, W.-L. Xu, C.-L. Yang, Y. Hou and Y. Fu Appl. Phys. A, vol.89, p.701-5, 2007

---

312.

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

---

313.

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.

---

314.

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)

---

315.

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)

---

316.

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

---

317.

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.

---

318.

Effects of field-induced geometry relaxation on the electron transport properties of 4,4’-biphenyldithiol molecular junction B. Zou, Z. L. Li, X. N. Song, Y. Luo and C.-K. Wang Chem. Phys. Lett., 447 (2007) 669

---

319.

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)

---

320.

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)

---

321.

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

---

322.

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

---

323.

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)

---

324.

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

---

325.

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)

---

326.

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

---

327.

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

---

328.

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

---

329.

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)

---

330.

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).

---

331.

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

---

332.

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

---

333.

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

---

334.

Modulation of supercontinuum generation and formation of attosecond pulse from a generalized two-level medium K. Zhao, J.-C. Liu, C.-K. Wang and Y. Luo J. Phys. B: At. Mol. Opt. Phys. 40 (2007) 1523

---

335.

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

---

336.

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)

---

337.

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)

---

338.

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)

---

339.

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

---

340.

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)

---

341.

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

---

342.

Origin of Q-band splitting in the absorption spectra of aluminum phthalocyanine chloride K. Liu, Y.-H. Wang, J.N. Yao and Y. Luo Chem. Phys. Lett., 438 (2007) 36

---

343.

Origin of the anomalous two-photon absorption in fluorescent protein DsRed R. Nifosi and Y. Luo J. Phys. Chem. B (Letter), 111 (2007) 505

---

344.

Photoconduction characteristics of a C/CNx multiwalled nanotube junction K. Xiao, Y. Fu, Y.Q. Liu, G. Yu, J. Zhai, L. Jiang, W. Hu, Z. Shuai, Y. Luo and D. Zhu Adv. Funct. Mater. 17 (2007) 2842

---

345.

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

---

346.

Polarizable Model Potential Function for Nucleic Acid Bases S. Nakagawa J Comput Chem. 28(9), 1538-50. (2007)

---

347.

Predictions of Novel Two-Photon Absorption Bands in Fluorescent Proteins R. Nifosi and Y. Luo J. Phys. Chem. B, 111 (2007) 14043

---

348.

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

---

349.

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

---

350.

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.

---

351.

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)

---

352.

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.

---

353.

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

---

354.

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)

---

355.

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

---

356.

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

---

357.

Spectral Identification of Fullerene C82 Isomers B. Gao, L. Liu, C.R. Wang, Z.Y. Wu and Y. Luo J. Chem. Phys. 127 (2007) 164314

---

358.

Structural analysis of dilute-nitride zincblende InxGa1-xNyAs1-y cluster by a semi-empirical quantum chemistry study T-T Han, Y. Fu, S.-M. Wang and A. Larsson J. Appl. Phys. vol.101, p.123707(6), 2007

---

359.

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)

---

360.

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.

---

361.

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

---

362.

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.

---

363.

Theoretical investigation of the first-shell mechanism of nitrile hydratase Hopmann K.H., Guo J.D. and Himo F. Inorg Chem. 2007 Jun 11;46(12):4850-6.

---

364.

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

---

365.

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

---

366.

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

---

367.

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

---

368.

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)

---

369.

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).

---

370.

Vibronic induced one and two-photon absorptions of a charge-transfer molecule N. Lin, X. Zhao, A. Rizzo and Y. Luo J. Chem.Phys. 126 (2007) 244509

---

371.

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).

---

372.

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).

---

373.

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)

---

374.

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)

---

375.

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)

---

376.

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.

---

377.

A generalized quantum chemical approach for elastic and inelastic electron transport in molecular electronic devices J. Jiang, M. Kula and Y. Luo J. Chem. Phys. 124 (2006) 034708

---

378.

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

---

379.

An elongation method for first principle simulations of electronic structures and transportation properties of finite nanostructures J. Jiang, K. Liu, W. Lu and Y. Luo J. Chem. Phys. 124 (2006) 214711

---

380.

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

---

381.

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)

---

382.

A rapid technique using handheld instrument for mapping corrosion of steel in reinforced concrete L. Tang and Y. Fu Restoration of Buildings and Monuments, vol.12, p.387-400, 2006.

---

383.

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

---

384.

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)

---

385.

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

---

386.

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.

---

387.

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)

---

388.

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.

---

389.

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)

---

390.

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

---

391.

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).

---

392.

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

---

393.

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

---

394.

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.

---

395.

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)

---

396.

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.

---

397.

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

---

398.

Effects of hydrogen bonding on the current-voltage characteristics of molecular devices M. Kula, J. Jiang, W. Lu and Y. Luo J. Chem. Phys. 125 (2006) 194703

---

399.

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)

---

400.

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

---

401.

Electronic transport properties of molecular bipyridine junctions: Effects of isomer and contact structures Z.L. Li, B. Zou, C. -K. Wang and Y. Luo Phys. Rev. B 73 (2006) 075326

---

402.

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

---

403.

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

---

404.

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.

---

405.

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)

---

406.

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.

---

407.

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 .

---

408.

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)

---

409.

First-Principles Study of Electrochemical Gate-Controlled Conductance in Molecular Junctions W.-Y. Su, J. Jiang, W. Lu and Y. Luo Nano Lett. 6 (2006) 2091

---

410.

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)

---

411.

Insights into the reaction mechanism of soluble epoxide hydrolase from theoretical active site mutants. Hopmann KH and Himo F. J Phys Chem B. 2006 Oct 26; 110 (42): 21299-310.

---

412.

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)

---

413.

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

---

414.

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)

---

415.

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

---

416.

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)

---

417.

Modification of absorption spectrum of GaAs/AlGaAs quantum well infrared photodetector by postgrowth adjustment Y. Fu and C. L. Yang J. Infrared Millimeter Waves, vol.25, p.1-5, 2006

---

418.

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)

---

419.

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

---

420.

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.

---

421.

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.

---

422.

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)

---

423.

Non-perturbative dynamic photon absorption of quantum wells Y. Fu, W. Lu, J. Jiang, M. K. Wang, X. P. Yang, G. Wu, Y. H. Fan and Y. G. Li J. Appl. Phys. vol.99, p.103104(7), 2006

---

424.

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

---

425.

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.

---

426.

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.

---

427.

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)

---

428.

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)

---

429.

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

---

430.

Probing molecule-metal bonding in molecular junctions by inelastic electron tunneling spectroscopy M. Kula, J. Jiang and Y. Luo Nano Lett. 6 (2006) 1693

---

431.

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)

---

432.

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)

---

433.

Quantum Chemical Modeling of Enzyme Active Sites and Reaction Mechanisms F. Himo Theor. Chem. Acc. 116, 232-240 (2006)

---

434.

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).

---

435.

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

---

436.

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)

---

437.

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)

---

438.

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)

---

439.

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

---

440.

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)

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441.

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)

---

442.

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

---

443.

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)

---

444.

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)

---

445.

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

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446.

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).

---

447.

Theoretical studies on electronic transport properties of six-membered heterocyclic molecules Y. Ma, B. Zou, Z.L. Li, C.K. Wang and Y. Luo Acta Phys. Sinica, 55 (2006) 1974

---

448.

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)

---

449.

Theoretical study of the full reaction mechanism of human soluble epoxide hydrolase. Hopmann KH and Himo F. Chemistry. 2006 Sep 6;12(26):6898-909.

---

450.

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

---

451.

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).

---

452.

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.

---

453.

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

---

454.

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

---

455.

Ultraviolet photoelectron spectroscopy of fullerenes C60 and C70: A model study B. Gao, J. Zhong, L. Liu, H.N. Li, Y. Luo, C.R. Wang and Z.Y. Wu High Energy Phys. Nuclear Phys.-Chinese edition, 30 (2006) 368.

---

456.

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)

---

457.

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)

---

458.

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

---

459.

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)

---

460.

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)

---

461.

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)

---

462.

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)

---

463.

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)

---

464.

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)

---

465.

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)

---

466.

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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467.

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)

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468.

C-C Bond Formation and Cleavage in Radical Enzymes, a Theoretical Perspective F. Himo Biochim. Biophys. Acta 1707, 24-33 (2005)

---

469.

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

---

470.

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

---

471.

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

---

472.

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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473.

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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474.

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.

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475.

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)

---

476.

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)

---

477.

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)

---

478.

Dipolar effects on propagation of ultrashort laser pulse in one-dimensional para-nitroaniline ( pNA) molecules K. Zhao, H.-Y. Li, J.-C. Liu, C.-K. Wang and Y. Luo J. Phys. B: At. Mol. Opt. Phys. 38 (2005) 4235

---

479.

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

---

480.

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

---

481.

Electronic structures and transportation properties of sub-60nm long single-walled carbon nanotubes J. Jiang, W. Lu and Y. Luo Chem. Phys. Lett., 416 (2005) 272

---

482.

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)

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483.

First-Principles Simulations of Inelastic Electron Tunneling Spectroscopyof Molecular Junctions J. Jiang, M. Kula, W. Lu and Y. Luo Nano Lett. 5 (2005) 1551

---

484.

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

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485.

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

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486.

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

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487.

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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488.

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

---

489.

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)

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490.

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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491.

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

---

492.

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

---

493.

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

---

494.

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

---

495.

Nanotubes from isomeric dibenzoylmethane molecule L.Y. Zhao, W.S. Yang, Y. Luo, T. Y. Zhai, G. J. Zhang and J. N. Yao Chem. Euro. J., 11 (2005) 3773

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496.

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.

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497.

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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498.

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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499.

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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500.

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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501.

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)

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502.

Quantum chemical study of coherent electron transport in oligophenylene molecular junctions of different lengths W.-Y. Su, J. Jiang and Y. Luo Chem. Phys. Lett., 412 (2005) 406

---

503.

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)

---

504.

Reaction Mechanism of Deoxyribonucleotidase: a Theoretical Study F. Himo, J.-D. Guo, A. Rinaldo-Matthis, Nordlund and P. J. Phys. Chem. B, 109, 20004-20008 (2005)

---

505.

Resonant propagation of femtosecond laser pulse in DBASVP molecule: one-dimensional asymmetric organic molecule K. Zhao, J.-C. Liu, C.-K. Wang and Y. Luo Chin. Phys. 14, 2014 (2005)

---

506.

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

---

507.

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

---

508.

Role of differential correlation energy in core ionization of pyrrole and pyridine S. Carniato and Y. Luo J. Elec. Spec. Rel. Phen., 142 (2005) 163

---

509.

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)

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510.

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

---

511.

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

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512.

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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513.

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

---

514.

Studies on two-photon absorption cross-sections of 1,4-dimethoxy-2,5-divinyl-benzene derivatives K. Zhao, Y.-H. Sun, C.-K. Wang, Y. Luo, X. Zhang, X.-Q. Yu and M.-H. Jiang ACTA PHYSICA SINICA 54 (2005) 2662.

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515.

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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516.

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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517.

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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518.

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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519.

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)

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520.

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)

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521.

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

---

522.

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)

---

523.

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)

---

524.

Vibrational contributions to nonlinear optical properties of methanol, ethanol and propanol Y.-H. Wang, C.-K. Wang and Y. Luo THEOCHEM, 717 (2005) 223

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525.

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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526.

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

---

527.

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

---

528.

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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529.

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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530.

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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531.

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)

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532.

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

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533.

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)

---

534.

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)

---

535.

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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536.

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)

---

537.

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)

---

538.

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)

---

539.

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

---

540.

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

---

541.

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)

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542.

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)

---

543.

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

---

544.

Length dependence of coherent electron transportation in metal-alkanedithiol-metal and metal-alkanemonothiol-metal junctions J. Jiang, W. Lu and Y. Luo Chem. Phys. Lett., 400 (2004) 336

---

545.

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)

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546.

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)

---

547.

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)

---

548.

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

---

549.

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)

---

550.

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)

---

551.

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)

---

552.

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)

---

553.

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)

---

554.

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

---

555.

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)

---

556.

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.

---

557.

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

---

558.

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)

---

559.

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)

---

560.

The Catalytic Mechanism of Pyruvate-Formate Lyase Revisited J.-D. Guo and F. Himo J. Phys. Chem. B 108, 15347-15354 (2004)

---

561.

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)

---

562.

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

---

563.

Theoretical studies on nonlinear optical properties of two newly synthesized compounds: PVPHC and DPVPA Y.-H. Sun, K. Zhao, C.-K. Wang, Y. Luo, Y.-X Yan, X.-T. Tao and M.-H. Jiang Chem. Phys. Lett., 394, 176 (2004)

---

564.

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

---

565.

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

---

566.

The permanent dipole moment of gas phase p-aminobenzoic acid revisited Oscar Rubio-Pons and Y. Luo J. Chem. Phys., 121 ( 2004) 157.

---

567.

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)

---

568.

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)

---

569.

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

---

570.

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

---

571.

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)

---

572.

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

---

573.

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

---

574.

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

---

575.

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.

---

576.

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

---

577.

A theoretical study of the photo-oxidation of a fluorene-based two-photon chromophore J.-D. Guo and Y. Luo THEOCHEM 635 (2003) 1

---

578.

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)

---

579.

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

---

580.

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

---

581.

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.

---

582.

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)

---

583.

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

---

584.

Current-voltage characteristics of single molecular junction: Dimensionality of metal contacts C.-K. Wang and Y. Luo J. Chem. Phys., 119 (2003) 4923

---

585.

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)

---

586.

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)

---

587.

DNA repair by spore photoproduct lyase: A density functional theory study J.-D. Guo, Y. Luo and F. Himo J. Phys. Chem. B 107, 11188 (2003).

---

588.

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)

---

589.

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

---

590.

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

---

591.

Electronic transport properties of single molecular junctions based on five-membered heteraromatic molecules Y. Luo, C.-K. Wang and Y. Fu Chem. Phys. Lett., 369, 299, (2003)

---

592.

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)

---

593.

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)

---

594.

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)

---

595.

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

---

596.

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)

---

597.

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

---

598.

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)

---

599.

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)

---

600.

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

---

601.

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).

---

602.

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

---

603.

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)

---

604.

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)

---

605.

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)

---

606.

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.

---

607.

Solvent dependence of solvatochromic shifts and the first hyperpolarizability of para-nitroaniline: a non-monotonic behaviour C.-K. Wang, Y.-H. Wang, Y. Su and Y. Luo J. Chem. Phys. 119 (2003) 4409

---

608.

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.

---

609.

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)

---

610.

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

---

611.

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)

---

612.

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

---

613.

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)

---

614.

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

---

615.

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

---

616.

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)

---

617.

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).

---

618.

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).

---

619.

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

---

620.

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

---

621.

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.

---

622.

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)

---

623.

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

---

624.

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).

---

625.

Density functional theory study of the canthaxanthin and other carotenoid radical cations J.-D. Guo, Y. Luo and F. Himo Chem. Phys. Lett., 366, 73 (2002)

---

626.

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)

---

627.

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)

---

628.

Effects of chemical and physical modifications on the electronic transport properties of molecular junctions Y. Luo, C.-K. Wang and Y. Fu J. Chem. Phys., 117, 10283 (2002)

---

629.

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)

---

630.

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

---

631.

First-principle studies of I-V properties of a molecular wire C.-K. Wang, H.-H. Li, Y.D. Li, Y. Luo and Y. Fu Science in China A, 32 (2002) 704

---

632.

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

---

633.

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)

---

634.

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)

---

635.

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

---

636.

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).

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637.

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)

---

638.

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

---

639.

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

---

640.

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

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641.

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).

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642.

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)

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643.

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

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644.

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)

---

645.

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

---

646.

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

---

647.

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)

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648.

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.

---

649.

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

---

650.

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

---

651.

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

---

652.

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).

---

653.

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).

---

654.

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.

---

655.

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)

---

656.

A quantum chemistry approach for current-voltage characterization of molecular junctions C.-K. Wang, Y. Fu and Y. Luo Phys. Chem. Chem. Phys.,3 (2001)5017

---

657.

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

---

658.

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

---

659.

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

---

660.

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)

---

661.

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

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662.

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

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663.

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).

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664.

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

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665.

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).

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666.

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)

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667.

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

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668.

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

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669.

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

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670.

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

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671.

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

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672.

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

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673.

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).

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674.

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)

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675.

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

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676.

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).

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677.

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)

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678.

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

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679.

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

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680.

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

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681.

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

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682.

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

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683.

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)

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684.

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

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685.

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

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686.

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).

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687.

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

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688.

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

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689.

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

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690.

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)

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691.

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

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692.

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

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693.

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)

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694.

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).

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695.

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).

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696.

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

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697.

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

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698.

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

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699.

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

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700.

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

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701.

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

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702.

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).

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703.

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)

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704.

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

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705.

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

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706.

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

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707.

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).

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708.

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)

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709.

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

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710.

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

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711.

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

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712.

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).

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713.

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

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714.

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).

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715.

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)

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716.	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. B&a