1.

Elastic and Inelastic Electron Transport in Metal-Molecule(s)-Metal Junctions L. L. Lin, J. Jiang and Y. Luo Physica E 47 (2013) 167

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2.

Fluorescence and Phosphorescence of Single C60 Molecules Stimulated by A Scanning Tunneling Microscope G. J. Tian and Y. Luo Angewandte Chemie, 52 (2013) 4814

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3.

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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4.

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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5.

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

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6.

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

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7.

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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8.

Increased chemical enhancement of Raman spectra for molecules adsorbed on fluorinated reduced graphene oxide X. Yu, K. Lin, K. Qiu, H. Cai, X. Li, J. Liu, N. Pan, S. Fu, Y. Luo and X.P. Wang , CARBON, 50 (2012) 4512

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9.

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

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10.

Location of Trapped Hole on Rutile-TiO2(110) Surface and Its Role in Water Oxidation Y.F. Ji, B. Wang and Y. Luo , J. Phys. Chem. C, 116 (2012) 7863

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11.

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

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12.

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

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13.

Plasmon resonances in linear noble-metal chains B. Gao, K. Ruud and Y. Luo , J. Chem. Phys., 137 (2012) 194307

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14.

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

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15.

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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16.

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

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17.

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

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18.

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

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19.

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

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20.

Theoretical studies on isomerization mechanism of the ortho-Green Fluorescent Protein chromophore Y. J. Ai, R. Z. Liao, W.-H. Fang and Y. Luo , PCCP, 14 (2012) 13409

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21.

Ab initio study of excited state electronic circular dichroism. Two prototype cases: Methyl oxirane and R-(+)-1,1 '-bi(2-naphthol) A. Rizzo and O. Vahtras J. Chem. Phys. 134, 244109 (2011) DOI: 10.1063/1.3602219

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22.

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

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23.

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

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24.

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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25.

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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26.

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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27.

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

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28.

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

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29.

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

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30.

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

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31.

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

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32.

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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33.

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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34.

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

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35.

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

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36.

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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37.

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

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38.

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

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39.

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

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40.

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

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41.

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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42.

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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43.

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

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44.

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

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45.

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

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46.

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

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47.

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

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48.

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

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49.

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

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50.

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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51.

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

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52.

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

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53.

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

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54.

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

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55.

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

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56.

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

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57.

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

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58.

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

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59.

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

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60.

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

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61.

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

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62.

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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63.

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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64.

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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65.

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

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66.

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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67.

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

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68.

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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69.

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

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70.

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

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71.

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

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72.

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

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73.

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

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74.

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

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75.

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

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76.

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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77.

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

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78.

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

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79.

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

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80.

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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81.

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

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82.

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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83.

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

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84.

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

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85.

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

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86.

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

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87.

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

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88.

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

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89.

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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90.

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

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91.

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

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92.

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

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93.

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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94.

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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95.

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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96.

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

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97.

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

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98.

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

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99.

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

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100.

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

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101.

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

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102.

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

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103.

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

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104.

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

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105.

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

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106.

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

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107.

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

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108.

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

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109.

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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110.

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

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111.

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

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112.

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

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113.

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

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114.

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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115.

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

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116.

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

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117.

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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118.

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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119.

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

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120.

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

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121.

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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122.

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

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123.

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

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124.

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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125.

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

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126.

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

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127.

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

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128.

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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129.

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

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130.

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

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131.

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

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132.

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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133.

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

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134.

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

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135.

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

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136.

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

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137.

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

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138.

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

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139.

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

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140.

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

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141.

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

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142.

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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143.

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

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144.

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

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145.

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

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146.

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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147.

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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148.

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

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149.

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

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150.

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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151.

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

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152.

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

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153.

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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154.

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

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155.

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

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156.

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

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157.

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

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158.

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

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159.

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

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160.

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

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161.

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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162.

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

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163.

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

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164.

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

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165.

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

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166.

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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167.

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

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168.

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

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169.

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

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170.

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

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171.

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

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172.

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

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173.

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

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174.

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

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175.

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

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176.

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

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177.

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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178.

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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179.

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

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180.

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

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181.

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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182.

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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183.

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

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184.

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

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185.

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

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186.

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

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187.

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

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188.

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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189.

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

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190.

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

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191.

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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192.

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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193.

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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194.

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

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195.

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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196.

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

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197.

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

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198.

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

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199.

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

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200.

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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201.

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

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202.

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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203.

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

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204.

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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205.

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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206.

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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207.

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

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208.

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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209.

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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210.

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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211.

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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212.

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

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213.

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

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214.

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

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215.

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

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216.

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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217.

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

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218.

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

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219.

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

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220.

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

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221.

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

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222.

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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223.

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

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224.

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

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225.

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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226.

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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227.

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

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228.

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

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229.

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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230.

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

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231.

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

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232.

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

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233.

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

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234.

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

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235.

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)

---

236.

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

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237.

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

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238.

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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239.

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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240.

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)

---

241.

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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242.

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

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243.

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

---

244.

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

---

245.

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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246.

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

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247.

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

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248.

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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249.

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

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250.

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

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251.

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

---

252.

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

---

253.

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

---

254.

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

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255.

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

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256.

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)

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257.

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

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258.

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

---

259.

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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260.

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

---

261.

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

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262.

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.

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263.

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

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264.

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

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265.

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

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266.

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

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267.

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

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268.

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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269.

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

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270.

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).

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271.

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

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272.

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

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273.

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

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274.

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

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275.

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)

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276.

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

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277.

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

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278.

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).

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279.

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)

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280.

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

---

281.

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)

---

282.

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

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283.

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

---

284.

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)

---

285.

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

---

286.

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

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287.

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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288.

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

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289.

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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290.

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

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291.

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

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292.

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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293.

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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294.

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

---

295.

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

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296.

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

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297.

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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298.

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

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299.

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

---

300.

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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301.

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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302.

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

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303.

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

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304.

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

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305.

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

---

306.

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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307.

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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308.

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

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309.

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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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.

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

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312.

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

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313.

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

---

314.

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

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315.

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

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316.

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

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317.

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

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318.

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)

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319.

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)

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320.

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)

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321.

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)

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322.

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

---

323.

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)

---

324.

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)

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325.

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)

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326.

On the scaling law of the second static hyperpolarizabilities of fullerenes Y. Luo Chem. Phys. Lett. 289 (1998) 350.

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327.

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

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328.

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)

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329.

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)

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330.

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)

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331.

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)

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332.

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)

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333.

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)

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334.

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)

---

335.

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)

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336.

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)

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337.

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)

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338.

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)

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339.

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

---

340.

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

---

341.

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

---

342.

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)

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343.

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)

---

344.

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

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345.

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)

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346.

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)

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347.

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

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348.

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)

---

349.

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)

---

350.

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

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351.

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

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352.

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)

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353.

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)

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354.

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

---

355.

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)

---

356.

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

---

357.

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)

---

358.

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

---

359.

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)

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360.

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

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361.

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)

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362.

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)

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363.

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

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364.

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)

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365.

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)

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366.

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)

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367.

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

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368.

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)

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369.

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)

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