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Publications
Results: 128
Bernard Kirtman, Josep M. Luis
Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing
The Journal of Chemical Physics, 2008, 128, 114101-
DOI: 10.1063/1.2889950Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties
Miquel Torrent-Sucarrat, Paul Geerlings, Josep M. Luis
Imaginary Vibrational Modes in Polycyclic Aromatic Hydrocarbons: A Challenging Test for the Hardness Profiles
ChemPhysChem, 2007, 8, 1065-1070
DOI: 10.1002/cphc.200700011Keywords: Ab initio theory, Aromaticity, Computational chemistry, Density Functional Theory
Josep M. Luis, Miquel Torrent-Sucarrat, Ove Christiansen, Bernard Kirtman
Variational calculation of static and dynamic vibrational nonlinear optical properties
The Journal of Chemical Physics, 2007, 127, 084118-
DOI: 10.1063/1.2770709Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties
Sean Bonness, Bernard Kirtman, Miquel Huix, Angel J. Sanchez, Josep M. Luis
Simulation of photoelectron spectra with anharmonicity fully included: Application to the X̃A22←X̃A11 band of furan
The Journal of Chemical Physics, 2006, 125, 014311-
DOI: 10.1063/1.2210479Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy
Josep M. Luis, Bernard Kirtman, Ove Christiansen
A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling
The Journal of Chemical Physics, 2006, 125, 154114-
DOI: 10.1063/1.2360944Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy
Ove Christiansen, Jacob Kongsted, Martin J. Paterson, Josep M. Luis
Linear response functions for a vibrational configuration interaction state
The Journal of Chemical Physics, 2006, 125, 214309-
DOI: 10.1063/1.2400226Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties
Miquel Torrent-Sucarrat, Josep M. Luis, Bernard Kirtman
Variational calculation of vibrational linear and nonlinear optical properties
The Journal of Chemical Physics, 2005, 122, 204108-
DOI: 10.1063/1.1909031Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties
Mauricio Cafiero, Ludwik Adamowicz, Miquel Duran, Josep M. Luis
Nonadiabatic and Born–Oppenheimer calculations of the polarizabilites of LiH and LiD
Journal of Molecular Structure: THEOCHEM, 2003, 633, 113-122
DOI: 10.1016/S0166-1280(03)00266-5Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties
Denis Jacquemin, Benoít Champagne, Eric A. Perpète, Josep M. Luis, Bernard Kirtman
Second-Order ab Initio Møller−Plesset Study of Optimum Chain Length for Total (Electronic Plus Vibrational) β(−ωσ ;ω1 ,ω2 ) of a Prototype Push-Pull Polyene
J. Phys. Chem. A, 2001, 105, 9748-9755
DOI: 10.1021/jp011318wKeywords: Ab initio theory, Computational chemistry, Nonlinear optical properties
Josep M. Luis, Miquel Duran, Bernard Kirtman
Field-induced coordinates for the determination ofdynamic vibrational nonlinear optical properties
The Journal of Chemical Physics, 2001, 115, 4473-4483
DOI: 10.1063/1.1390525Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties