1.

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

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2.

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

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3.

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

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4.

Dioxygen spectra and bioactivation B.F. Minaev, N. Arul Murugan and H. Ågren Int. J. Quant. Chem. 00, 000 (2013) DOI: 10.1002/qua.24390

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5.

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

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6.

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

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7.

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

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8.

Photoabsorption of acridine yellow and proflavin bound to human serum albumin studied by means of quantum mechanics/molecular dynamics K. Aidas, J.M. Olsen, J. Kongsted and H. Ågren J. Phys. Chem. B. 00. 000 (2013)

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9.

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

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10.

π-stacking effects on the EPR parameters of a prototypical DNA spin label B. Frecus, Z. Rinkevicius and H. Ågren Phys. Chem. Chem. Phys., 00, 000 (2013) DOI: 10.1039/C3CP51129D

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11.

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

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12.

Theoretical study revealing the promotion of light absorbing carbon particles solubilization by natural surfactants in nanosized water droplets T. Hede, C. Leck, L. Sun, Y. Tu and H. Ågren Atmospheric Science Letters 00, 000 (2013)

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13.

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

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14.

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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15.

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

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16.

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

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17.

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

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18.

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

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19.

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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20.

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

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21.

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

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22.

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

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23.

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

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24.

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

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25.

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

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26.

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

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27.

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

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28.

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

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29.

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

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30.

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

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31.

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

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32.

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

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33.

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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34.

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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35.

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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36.

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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37.

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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38.

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

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39.

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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40.

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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41.

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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42.

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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43.

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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44.

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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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.

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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47.

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

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48.

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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49.

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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50.

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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51.

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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52.

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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53.

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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54.

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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55.

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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56.

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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57.

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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58.

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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59.

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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60.

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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61.

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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62.

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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63.

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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64.

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

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65.

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

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66.

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

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67.

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

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68.

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

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69.

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

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70.

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

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71.

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

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72.

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

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73.

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

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74.

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

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75.

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

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76.

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

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77.

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

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78.

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

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79.

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

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80.

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

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81.

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

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82.

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

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83.

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

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84.

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).

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85.

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

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86.

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

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87.

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

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88.

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

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89.

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

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90.

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)

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91.

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

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92.

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

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93.

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

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94.

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

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95.

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

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96.

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

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97.

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

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98.

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

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99.

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

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100.

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

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101.

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

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102.

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

---

103.

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

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104.

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

---

105.

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

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106.

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

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107.

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

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108.

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

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109.

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

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110.

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

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111.

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

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112.

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

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113.

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

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114.

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

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115.

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

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116.

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

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117.

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

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118.

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

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119.

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

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120.

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

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121.

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

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122.

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

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123.

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

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124.

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

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125.

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

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126.

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

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127.

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

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128.

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

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129.

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

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130.

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

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131.

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

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132.

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)

---

133.

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

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134.

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

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135.

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

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136.

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

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137.

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

---

138.

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

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139.

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

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140.

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

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141.

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

---

142.

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

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143.

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

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144.

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

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145.

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

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146.

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

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147.

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

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148.

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

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149.

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

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150.

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

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151.

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

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152.

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

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153.

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

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154.

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

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155.

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

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156.

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

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157.

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

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158.

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

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159.

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

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160.

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

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161.

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

---

162.

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).

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163.

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)

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164.

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).

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165.

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)

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166.

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)

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167.

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)

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168.

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)

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169.

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)

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170.

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)

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171.

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)

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172.

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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173.

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

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174.

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

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175.

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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176.

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)

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177.

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)

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178.

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)

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179.

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

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180.

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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181.

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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182.

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

---

183.

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

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184.

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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185.

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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186.

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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187.

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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188.

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

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189.

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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190.

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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191.

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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192.

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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193.

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

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194.

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)

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195.

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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196.

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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197.

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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198.

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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199.

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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200.

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)

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201.

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)

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202.

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

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203.

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

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204.

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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205.

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

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206.

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)

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207.

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

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208.

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

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209.

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

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210.

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)

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211.

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.

---

212.

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

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213.

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)

---

214.

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

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215.

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)

---

216.

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

---

217.

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.

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218.

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.

---

219.

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)

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220.

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

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221.

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)

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222.

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)

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223.

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

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224.

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)

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225.

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)

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226.

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

---

227.

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)

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228.

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)

---

229.

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)

---

230.

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).

---

231.

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

---

232.

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)

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233.

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)

---

234.

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

---

235.

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

---

236.

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

---

237.

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

---

238.

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)

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239.

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).

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240.

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).

---

241.

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

---

242.

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

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243.

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

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244.

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).

---

245.

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)

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246.

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)

---

247.

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)

---

248.

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

---

249.

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)

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250.

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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251.

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)

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252.

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

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253.

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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254.

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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255.

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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256.

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.

---

257.

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).

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258.

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.

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259.

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

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260.

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

---

261.

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

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262.

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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263.

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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264.

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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265.

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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266.

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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267.

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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268.

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).

---

269.

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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270.

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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271.

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

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272.

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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273.

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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274.

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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275.

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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276.

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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277.

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).

---

278.

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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279.

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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280.

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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281.

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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282.

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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283.

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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284.

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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285.

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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286.

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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287.

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

---

288.

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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289.

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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290.

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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291.

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

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292.

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

---

293.

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

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294.

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

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295.

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

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296.

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

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297.

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

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298.

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

---

299.

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

---

300.

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

---

301.

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

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302.

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

---

303.

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

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304.

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

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305.

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

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306.

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

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307.

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

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308.

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

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309.

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

---

310.

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

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311.

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

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312.

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

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313.

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

---

314.

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

---

315.

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

---

316.

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

---

317.

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

---

318.

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

---

319.

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

---

320.

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

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321.

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

---

322.

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

---

323.

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

---

324.

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

---

325.

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

---

326.

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

---

327.

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

---

328.

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

---

329.

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

---

330.

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

---

331.

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

---

332.

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

---

333.

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

---

334.

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

---

335.

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

---

336.

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

---

337.

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

---

338.

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

---

339.

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

---

340.

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

---

341.

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

---

342.

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

---

343.

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

---

344.

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

---

345.

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

---

346.

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

---

347.

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

---

348.

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

---

349.

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

---

350.

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

---

351.

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

---

352.

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

---

353.

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

---

354.

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

---

355.

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

---

356.

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

---

357.

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

---

358.

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

---

359.

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

---

360.

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

---

361.

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

---

362.

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

---

363.

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

---

364.

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

---

365.

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

---

366.

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

---

367.

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

---

368.

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

---

369.

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

---

370.

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

---

371.

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

---

372.

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

---

373.

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

---

374.

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

---

375.

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

---

376.

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

---

377.

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

---

378.

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

---

379.

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

---

380.

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

---

381.

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

---

382.

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

---

383.

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

---

384.

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

---

385.

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

---

386.

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

---

387.

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

---

388.

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

---

389.

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

---

390.

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

---

391.

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

---

392.

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

---

393.

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

---

394.

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

---

395.

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

---

396.

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

---

397.

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

---

398.

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

---

399.

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

---

400.

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

---

401.

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

---

402.

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

---

403.

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

---

404.

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

---

405.

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

---

406.

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

---

407.

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

---

408.

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

---

409.

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

---

410.

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

---

411.

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

---

412.

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

---

413.

Magnetic hyperpolarizabilities in a cubic response formulation D. Jonsson, P. Norman, O. Vahtras and H. Ågren Theor. Chim. Acta, \bf 93, 235 (1996)

---

414.

Magnetic phosphorescence of molecular oxygen. A study of the b1Σg+ - X3Σg- transition probability using multiconfiguration response theory. B.F. Minaev, O. Vahtras and H. Ågren Chem. Phys. 208, 299 (1996)

---

415.

Non-linear electric and magnetic properties obtained from cubic response functions within the random phase approximation P. Norman, D. Jonsson, O. Vahtras and H. Ågren Chem. Phys. \bf 203, 23 (1996)

---

416.

On the interpretation of the NEXAFS spectrum of molecular oxygen H. Ågren, L. Yang, V. Carravetta and L.G.M. Pettersson Chem. Phys. Letters, 259, 21 (1996)

---

417.

Orbital interpretations of carbonyl shake-up spectra Li Yang and H. Ågren THEOCHEM, 388, 221 (1996).

---

418.

Paramagnetic-exchange spin-catalysis of the cis-trans isomerization of substituted ethylenes. O. Plachkevytch, B.F. Minaev and H. Ågren. J. Phys. Chem., 100, 8308 (1996)

---

419.

Polarization anisotropy in resonant x-ray emission from molecules Y. Luo, H. Ågren and F. Gel'mukhanov Phys.Rev. \bf A53, No 3, 1340-1348 (1996)

---

420.

Quenching of Symmetry Breaking in Resonant Inelastic X-ray scattering by Detuned Excitation A. Cesar, F. Gel'mukhanov, Y. Luo, H. Ågren, P. Skytt, P. Glans, J. Guo, K. Gunnelin, C. Såthe and J. Nordgren Phys.Rev.Lett. 77, No 25, 5035-5038 (1996)

---

421.

Raman, non-Raman and anti-Raman dispersion in resonant x-ray scattering spectra of molecules F. Gel'mukhanov and H. Ågren Phys.Rev.A \bf 54, No 5, 3960-3970 (1996)

---

422.

Raman versus non-Raman behaviour in Resonant Auger spectra of HCL E. Kukk, H. Aksela, S. Aksela, F. Gel'mukhanov, H. Ågren and and S. Svensson Phys.Rev.Lett. \bf 76, No 17, 3100-3103 (1996)

---

423.

Resonant x-ray emission spectroscopy of molecular oxygen P. Glans, K. Gunnelin, P. Skytt, J.-H. Guo, N. Wassdahl, J. Nordgren, H. Ågren, F. Gel'mukhanov, T. Warwick and E. Rotenberg Phys.Rev.Lett. \bf 76, No 14, 2448-2451 (1996)

---

424.

Response theory and calculations of spin-orbit coupling phenomena in molecules H. Ågren, O. Vahtras and B. Minaev Adv. Quant. Chem. \bf 27, 71 (1996)

---

425.

Response theory for static and dynamic polarizabilities of excited states D. Jonsson, P. Norman, Y. Luo and H. Ågren J. Chem. Phys. \bf 105, 581 (1996)

---

426.

Screening in resonant X-ray emission of molecules H. Ågren, Y. Luo, F. Gel'mukhanov and H.J. Aa. Jensen J.Electr.Spectr.Rel.Phen.\bf 82, No 1/2, 125-134 (1996)

---

427.

Self-consistent field calculations of X-ray emission spectra of surface adsorbates: CO/Cu(100) V. Carravetta, L.G.M. Pettersson, O. Vahtras and H. Ågren Surface Science \bf 369, 146 (1996)

---

428.

Static exchange and cluster modelling of core electron shake-up spectra of surface adsorbates: CO/Cu(100) H. Ågren, Vincenzo Carravetta, L. G.M. Pettersson and O. Vahtras Phys. rev. B, 53, 16074 (1996).

---

429.

Static exchange and quantum defect analysis of X-ray absorption spectra of carbonyl compounds. L. Yang, H. Ågren, V. Carravetta and L.G.M. Pettersson Physica Scripta, 54, 614 (1996)

---

430.

The hyperpolarizability of the tricyanomethanide ion in solution Y. Luo, A. Cesar and H. Ågren Chem. Phys. Letters 252, 384 ( Erratum 257, 681 ) (1996)

---

431.

Theory of Auger spectra for molecular field splitted core levels F. Gel'mukhanov, H. Ågren, H. Aksela and S. Aksela Phys.Rev.\bf A53, No 3, 1379-1387 (1996)

---

432.

Theory of x-ray emission of conjugated molecules F. Gel'mukhanov, Li Yang and H. Ågren J.Chem.Phys. \bf 105, 5224-5232 (1996)

---

433.

X-ray Raman scattering involving electronic continuum resonances F. Gel'mukhanov and H. Ågren J.Phys.B:At.Mol.Opt.Phys.\bf 29, 2751-2762 (1996)

---

434.

X-ray resonant scattering involving dissociative states F. Gel'mukhanov and H. Ågren Phys.Rev. \bf A 54, No 1,379-393 (1996)

---

435.

Calculation of NEXAFS spectra for surface-adsorbated Hydroxyl on Cu(111) L.G.M. Pettersson, H. Ågren, O. Vahtras and V. Carravetta J. Chem. Phys. 103, 8713 (1995)

---

436.

Character and spectra of triplet states in short polyenes. B.F. Minaev, D. Jonsson, P. Norman and H. Ågren Chem. Phys. 194, 19 (1995).

---

437.

Core electron chemical shifts in conjugated molecules and polymers F. Gel'mukhanov and H. Ågren J.Chem.Phys. \bf 103, No 13, 5848-5859 (1995)

---

438.

Cubic response functions in the Random Phase Approximation P. Norman, D. Jonsson, O. Vahtras and H. Ågren Chem. Phys. Lett. \bf 242, 7 (1995)

---

439.

Electronic spectra of finite polyenes and polyacetylene obtained by electron and polarization propagator calculations. C.-M. Liegener and H. Ågren Theor. Chim. Acta 89, 335 (1995)

---

440.

\it Ab initio MCSCF and local-density-functional studies of vibrational structures of core level photoelectron spectra of SiH4 and GeH4. Z.S. Liu, G.M. Bancroft, J.S. Tse and H. Ågren. Phys. Rev. A 51, 439 (1995)

---

441.

Multiconfigurational self-consistent reaction field theory for non-equilibrium solvation K.V. Mikkelsen, A. Cesar, H. Ågren and H.J.Aa. Jensen J. Chem. Phys. 103, 9010 (1995)

---

442.

Near-edge core photoabsorption of polyenes. V. Carravetta, H. Ågren, L.G.M. Pettersson and O. Vahtras J. Chem. Phys. 102, 5589 (1995)

---

443.

Near-edge core photoionization of polyacenes. Model molecules for graphite. H. Ågren, V. Carravetta and O. Vahtras Chem. Phys. 195, 47 (1995)

---

444.

Orientational probing of polymeric thin films by NEXAFS.Calculations on polytetrafluoroethylene. H. Ågren, V. Carravetta, O. Vahtras and L.G.M. Pettersson Phys. Rev. B 51, 17848 (1995)

---

445.

Probing symmetry breaking upon core excitation with resonant x-ray fluorescence P. Skytt, J. Guo, N. Wassdahl, J. Nordgren, Y. Luo and H. Ågren Phys.Rev.A \bf 52, 3572-3576 (1995)

---

446.

Random-phase calculations of frequency dependent polarizabilities and hyperpolarizabilities of long polyene chains Y. Luo, H. Ågren, H. Koch, P. Jørgensen and T. Helgaker Phys. Rev. B \bf 51, 14949 (1995)

---

447.

Resonant and non-resonant X-ray scattering from C70 J. Guo, P. Skytt, N. Wassdahl, J. Nordgren, Y. Luo, O. Vahtras and H. Ågren Chem. Phys. Lett. \bf 235, 152 (1995)

---

448.

Response theory and calculations of molecular hyperpolarizabilities Y. Luo, H. Ågren, K. Mikkelsen and P. Jørgensen Adv. Quant. Chem. \bf 26, 165 (1995)

---

449.

Response theory calculations of the Cameron bands of the CO molecule. B.F. Minaev, O. Plachkevytch and H. Ågren. J. Chem. Soc. Faraday Trans., 91, 1729 (1995)

---

450.

Sign change of the hyperpolarizabilities of solvated water K. V. Mikkelsen, Y. Luo, H. Ågren and P. Jørgensen J. Chem. Phys. \bf 102, 9362 (1995)

---

451.

Size dependency of soft X-ray emission spectra. Calculations of finite polyenes and polyacetylene. Y. Luo, C.-M. Liegener and H. Ågren. Chem. Phys. Lett. 233, 123 (1995)

---

452.

Spin-catalysis phenomena. B.F. Minaev and H. Ågren Int. J. Quant. Chem. 57, 519 (1995).

---

453.

Spin-orbit coupling induced chemical reactivity and spin-catalysis phenomena. B.F. Minaev and H. Ågren Czech. Chem. Comm. 60, 339 (1995).

---

454.

Spin-orbit coupling in the intersystem crossing of the ring-opened oxirane biradical. S. Knuts, B. Minaev, O. Vahtras and H. Ågren. Int. J. Quant. Chem. 55, 23 (1995).

---

455.

Static exchange calculations of X-ray absorption fine structures of polymers and surface adsorbates. H. Ågren, V. Carravetta, O. Vahtras and L.G.M. Pettersson Physica B. 208-209, 477 (1995)

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456.

Sub-eV chemical shifts and strong interference effects measured in the resonance x-ray scattering spectra of aniline Y. Luo, H. Ågren, J. Guo, P. Skytt, N. Wassdahl and J. Nordgren Phys.Rev.A \bf 52, 3730-3736 (1995)

---

457.

Symmetry assignments of occupied and unoccupied molecular orbitals through spectra of polarized resonance inelastic x-ray scattering Y. Luo, H. Ågren and F. Gel'mukhanov J.Phys.B:At.Mol.Opt.Phys. \bf 27,4169-4180 (1995)

---

458.

Symmetry selective resonant inelastic x-ray scattering H. Ågren, Y. Luo, F. Gel'mukhanov, J. Guo, P. Skytt, N. Wassdahl and J. Nordgren Physica B, \bf 208-209,105-107 (1995)

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459.

Symmetry-selective resonant inelastic x-ray scattering of C60 Y. Luo, H. Ågren, F. Gel'mukhanov, J. Guo, P. Skytt, N. Wassdahl and and J. Nordgren Phys.Rev. \bf B52, No 20, 14479-14496 (1995)

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460.

The hyperpolarizability of molecular oxygen Y. Luo, H. Ågren and P. Jörgensen THEOCHEM.\bf 336, 61 (1995)

---

461.

Theory of x-ray excitons in conjugated molecules and polymers F. Gel'mukhanov and H. Ågren J.Phys.B:At.Mol.Opt.Phys. \bf 28, 3699-3715 (1995)

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462.

The Vegard-Kaplan band and the phosphorescent decay of N2. J. Olsen, B.F. Minaev, O. Vahtras, H. Ågren, P. Jørgensen, H.J. Aa. Jensen and T. Helgaker Chem. Phys. Letters 231, 387 (1995).

---

463.

X-ray Raman scattering as a means for studies of near-edge and extended x-ray absorption fine structures F. Gel'mukhanov and H. Ågren Physica B, \bf 208-209, 100-102 (1995)

---

464.

Auger spectra of linear alkynes and alkenes. Experiment and theory C.M. Liegener, S. Svensson and H. Ågren Chem. Phys. 179, 313 (1994)

---

465.

Channel interference in resonance elastic x-ray scattering F. Gel'mukhanov and H. Ågren Phys.Rev. \bf A50, No 2, 1129-1132 (1994)

---

466.

Configuration interaction study of the O2 + C2H4 exciplex. Collision induced probabilities and spin-forbidden radiative and non-radiative transitions. B.F. Minaev, I. Kukeva and H. Ågren Trans. Far. Soc. 90, 1479 (1994)

---

467.

Direct -atomic orbital, static exchange calculations of photoabsorption spectra of large molecules H. Ågren, V, Carravetta, O. Vahtras and L.G.M. Pettersson Chem. Phys. Letters 75, 222 (1994)

---

468.

Direct one-index transformations in multi-configuration response calculations O. Vahtras, H. Ågren and H.J. Aa. Jensen J. Comp. Chem. \bf 15, 573 (1994)

---

469.

Observation of an anomalous decay ratio between the molecular field split levels in the S2p core photoelectron and LVV Auger spectrum of H2S S. Svensson, A. Ausmees, S.J. Osborne, G. Bray, F. Gel'mukhanov, H. Ågren, A. Naves de Brito, O.-P. Sairanen, A. Kivimäki, E. Nõmmiste, H. Aksela and S. Aksela Phys.Rev.Lett. \bf 72, No 19,3021-3024 (1994)

---

470.

One- and two-photon absorption spectra of short conjugated polyenes Y. Luo, H. Ågren and S. Stafström J. Phys. Chem. \bf 98, 7782 (1994)

---

471.

On the interpretation of the external heavy atom effect on singlet-triplet transitions. B.F. Minaev, S. Knuts and H. Ågren Chem. Phys. 181, 15 (1994)

---

472.

Phosphorescence of aromatic molecules. S. Knuts, H. Ågren and B.F. Minaev J. Mol. Structure, THEOCHEM. 311, 185 (1994).

---

473.

Polarization features of x-ray absorption spectra measured in the resonance inelastic x-ray scattering mode F. Gel'mukhanov and H. Ågren Phys.Lett. \bf A185, No 4, 407-411 (1994)

---

474.

Radiative lifetimes of triplet spin sublevels of the azabenzenes. H. Ågren, O. Vahtras, Sören Knuts and Poul Jørgensen Chem. Phys. \bf 181, 291 (1994)

---

475.

Resonant inelastic x-ray scattering with symmetry-selective excitation F. Gel'mukhanov and H. Ågren Phys.Rev. \bf A49, No 6, 4378-4389 (1994)

---

476.

Response theory studies of triplet state spectra and radiative lifetimes of naphthalene, quinoxaline, and phthalazine. H. Ågren, B.F. Minaev and S. Knuts J. Phys. Chem. 98, 3943 (1994)

---

477.

Solvent induced polarizabilities and hyperpolarizabilities of para-nitroaniline K. V. Mikkelsen, Y. Luo, H. Ågren and P. Jørgensen J. Chem. Phys. \bf 100, 8240 (1994)

---

478.

Stokes doubling in Auger spectra F. Gel'mukhanov and H. Ågren Phys.Lett. \bf A193, 375-379 (1994)

---

479.

Structures of surfaces and amorphous samples obtained by EXAFS measurements in the x-ray Raman-scattering mode F. Gel'mukhanov and H. Ågren Phys.Rev. \bf B50, No 15, 11121-11131 (1994)

---

480.

The interpretation of the Wulf band of ozone B.F. Minaev and H. Ågren Chem. Phys. Letters 217, 531 (1994)

---

481.

The phosphorescence of benzene obtained by ab initio and semi-empirical calculations. S. Knuts, B.F. Minaev, H. Ågren and O. Vahtras Theor. Chim. Acta 87, 343 (1994).

---

482.

Vibrationally and orientationally selective probing of intermolecular potentials in physisorbed molecules O. Björneholm, H. Tillborg, A. Nilsson, N. Mårtensson, H. Ågren and C.M. Liegener Phys. Rev. Lett. 73, 2551 (1994)

---

483.

X-ray emission spectroscopy measured of fluorine substituted methanes P. Glans, R.E. La Villa, Y. Luo, H. Ågren and J. Nordgren J.Phys.B:At.Mol.Opt.Phys. \bf 27, 3399-3414 (1994)

---

484.

Accurate photoionization cross sections in diatomic molecules studied by multi-configuration linear response theory V. Carravetta, Y. Luo and H. Ågren Chem. Phys. 174, 141 (1993)

---

485.

Calculation of X-ray emission spectra of molecules and polymers by the Green's function method C.-M. Liegener and H. Ågren J. Chem. Phys. 99, 2821 (1993)

---

486.

Calculations of near-edge X-ray absorption spectra of molecules and polymers by a Green's function method C.-M. Liegener and H. Ågren Phys. Rev. B 48, 789 (1993)

---

487.

Dipole hyperpolarizability surfaces of ammonia V. Spirko, Y. Luo, H. Ågren and P. Jørgensen J. Chem. Phys. \bf 99, 7331 (1993)

---

488.

Direct atomic-orbital-based self-consistent-field calculations of non-linear molecular properties. Application to frequency dependent hyperpolarizabilities of para-nitroanaline H. Ågren, O. Vahtras, H. Koch, T. Helgaker and P. Jørgensen J. Chem. Phys. \bf 98, 6417 (1993)

---

489.

Do shape resonances exist in molecular shake spectra ? S. Svensson and H. Ågren Chem. Phys. Letters 205, 387 (1993)

---

490.

Do shape resonances exist in molecular shake spectra. S. Svensson and H. Ågren Chem. Phys. Letters 205, 387 (1993)

---

491.

Doubly ionized states of carbon hexafluorobenzene studied by high-resolution Auger and double charge transfer spectroscopies W.J. Griffiths, S. Svensson, A. Naves de Brito, N. Correia, B. Wannberg, M.L. Langford, F.M. Harris, C.M. Liegener and H. Ågren J. Chem. Soc.Faraday Trans. 89, 1637 (1993)

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492.

Doubly ionized states of carbon tetrafluoride W.J. Griffiths, S. Svensson, A. Naves de Brito, N. Correia, C.J. Reid, M.L. Langford, F.M. Harris, C.M. Liegener and H. Ågren Chem. Phys. 173, 109 (1993)

---

493.

Experimental and theoretical investigation of the soft X-ray emission spectrum of molecular oxygen. P. Glans, J. Nordgren, H. Ågren and A. Cesar J. Phys. B. 98, 6417 (1993)

---

494.

Experimental and theoretical studies of XPS core levels of acetonitrile, acrylonitrile and propionitrile: Model molecules for polyacrylonitrile A. Naves de Brito, S. Svensson, H. Ågren and J. Delhalle J. Electron Spectrosc. 63, 239 (1993)

---

495.

Frequency dependent polarizabilities and first hyperpolarizabilities of H2O Y. Luo, H. Ågren, O. Vahtras, P. Jørgensen, V. Spirko and H. Hettema J. Chem. Phys. \bf 98, 7159 (1993)

---

496.

Frequency dependent polarizabilities and second hyperpolarizabilities of N2 Y. Luo, H. Ågren, O. Vahtras and P. Jørgensen Chem. Phys. Lett. \bf 205, 555 (1993)

---

497.

Large scale random phase calculations for direct self-consistent field wave functions H. Koch, H. Ågren, T. Helgaker, P. Jørgensen and H.J. Aa. Jensen Chem. Phys. \bf 172, 13 (1993)

---

498.

Multi-configuration linear response approaches to photoionization cross sections. H. Ågren, V. Carravetta, H.J. Aa. Jensen, P. Jørgensen and J. Olsen Phys. Rev. A, 47, 3810 (1993)

---

499.

Multi-configuration quadratic response calculations of two-photon electronic transition probabilities of H2O Y. Luo, H. Ågren, O. Vahtras and P. Jørgensen Chem. Phys. Letters \bf 204, 587 (1993)

---

500.

Multiconfiguration response theory calculations of singlet and triplet spectra of the azabenzenes. Sören Knuts, O. Vahtras and H. Ågren J. Mol. Struct.:THEOCHEM, \bf 279, 249 (1993)

---

501.

Relaxation and correlation contributions to molecular double core ionization energies H. Ågren and H.J.Aa. Jensen Chem. Phys. 172, 45 (1993)

---

502.

Response theory calculations of the vibronically induced 1A1g -1B2u two-photon spectrum of benzene Y. Luo, H. Ågren, S. Knuts, B.F. Minaev and Jørgensen Chem. Phys.Letters \bf 209, 513 (1993)

---

503.

Spin-orbit coupling in molecular Auger spectra. Validity of propensity rules for water H. Ågren and O. Vahtras J. Phys. B. Letters. 26, 913 (1993)

---

504.

The hyperpolarizability dispersion of para-nitroaniline Y. Luo, H. Ågren, O. Vahtras and P. Jørgensen Chem. Phys. Letters \bf 207, 190 (1993)

---

505.

The nuclear spin-spin coupling in N2 and CO. O. Vahtras, H. Ågren, Poul Jørgensen, T. Helgaker and H. Jörgen Aa. Jensen Chem. Phys. Lett. \bf 209, 201 (1993)

---

506.

The two-photon spectrum of pyrimidine. Role of vibronic coupling Y. Luo, H. Ågren, S. Knuts and P. Jørgensen Chem. Phys. Letters \bf 213, 356 (1993)

---

507.

The vibronically induced phosphorescence in benzene B.F. Minaev, S. Knuts, H. Ågren and O. Vahtras Chem. Phys. 175, 245 (1993)

---

508.

Very slow spontaneous dissociation of CO2+ observed by means of a heavy ion storage ring. L.H. Andersen, J.H. Posthumus, O. Vahtras, H. Ågren, N. Elander, A. Nunez, A. Scrinzi, M. Natiello and M. Larsson Phys. Rev. Letters, 71, 1812 (1993)

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509.

Auger and double charge transfer spectra of polyconjugated hydrocarbons:Butadiene, hexatriene and polyacetylene C.-M. Liegener, A. Naves de Brito, H. Ågren, W.J. Griffiths, S. Svensson and F.M. Harris Phys. Rev B. 46, 11295 (1992)

---

510.

Calculation of time autocorrelation and spectral functions using locally expanded potentials A. Cesar and H. Ågren Int.J.Quant.Chem. 42, 365-401 (1992)

---

511.

High resolution XPS study of Cr(CO)6 in the gas phase A. Nilsson, N. Mårtensson, S. Svensson, L. Karlsson, D. Nordfors, U. Gelius and H. Ågren J. Chem. Phys. 96, 8770 (1992)

---

512.

Indirect nuclear spin-spin coupling constants from multiconfiguration linear response theory O. Vahtras, H. Ågren, Poul Jørgensen, H. Jørgen Aa. Jensen, Søren Padkjær and T. Helgaker J. Chem. Phys. 96, 6120 (1992)

---

513.

Model calculations of Auger energy shifts in liquid water and ice S. Knuts and H. Ågren Physica Scripta, T41, 95 (1992)

---

514.

Multiconfigurational quadratic response functions for singlet and triplet perturbations: The phosphorescence lifetime of formaldehyde. O. Vahtras, H. Ågren, Poul Jørgensen, H. Jorgen Aa. Jensen, T. Helgaker and J. Olsen J. Chem. Phys. 97, 9178 (1992)

---

515.

Nonradiative and dissociative decay channels of core-excited H2S studied by ab initio calculations A. Naves de Brito and H. Ågren Phys Rev. A. 45, No 11, 7953-7962 (1992)

---

516.

Solvatochromatic shifts studied by multi-configuration self-consistent reaction field theory. Applications to Azabenzenes H. Ågren, S. Knuts, K. Mikkelsen and H.J.Aa. Jensen Chem. Phys. 159, 211 (1992)

---

517.

Spin-orbit coupling constants in a multiconfiguration linear response approach O. Vahtras, H. Ågren, P. Jørgensen, H. J. Aa. Jensen, T. Helgaker and J. Olsen J. Chem. Phys. 96, 2118 (1992)

---

518.

State interference in resonance Auger and x-ray emission A. Cesar and H. Ågren Phys.Rev.A \bf 45, No 5, 2833-2841 (1992)

---

519.

The Auger shake-up satellite spectrum of the N2 molecule S. Svensson, A. Naves de Brito, M.P. Keane, N. Correia, L. Karlsson, C.-M. Liegener and H. Ågren J. Phys. B. 25, 135 (1992)

---

520.

The C1s core binding energy shifts of ethene, 1,3-butadiene, 1,3,5-hexatriene. The analogue to a surface shift observed on a quasi one-dimensional system. A. Naves de Brito, S. Svensson, M.P. Keane, H. Ågren and N. Correia Europhysics Letters, 20, 205 (1992)

---

521.

The core electron shake phenomenon H. Ågren and V. Carravetta Int. J. Quant. Chem. 42, 685 (1992)

---

522.

Theory of molecular Auger spectra H. Ågren, A. Cesar and C.-M. Liegener Adv.Quant.Chem. 23, 1-82 (1992)

---

523.

The second-order energy contribution from the spin-orbit interaction operator to the potential energy curve of Cr2 O. Vahtras, H. Ågren, P. Jørgensen, H. J. Aa. Jensen and T. Helgaker Int. J. Quant. Chem. 41, 729 (1992)

---

524.

XPS core spectral functions of free and physisorbed molecular oxygen D. Nordfors, H. Ågren and K. Mikkelsen Chem. Phys. 164, 173 (1992)

---

525.

X-ray induced electron yield spectra of thin films of 1,3-trans-butadiene and 1,3,5- hexatriene A. Naves de Brito, S. Svensson, N. Correia, M.P. Keane, H. Ågren, O.-P. Sarinen, A. Kivimäki and S. Aksela J. Electron Spectrosc. 59, 293 (1992)

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