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Publications
Results: 230
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: 10.1063/1.1390525OpenAccess: LinkKeywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties
Josep M. Luis, Miquel Duran, Benoı̂t Champagne, Bernard Kirtman
Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates
J. Chem. Phys., 2000, 113, 5203-
DOI: 10.1063/1.1290022OpenAccess: LinkKeywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties
Bernard Kirtman, Benoit Champagne, Josep M. Luis
Efficient treatment of the effect of vibrations on electrical, magnetic, and spectroscopic properties
J. Comput. Chem., 2000, 21, 1572-1588
DOI: 10.1002/1096-987X(200012)21:16<1572::AID-JCC14>3.0.CO;2-8OpenAccess: –Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy
Josep Martí, Josep M. Luis, Miquel Duran
Theoretical study of the second-order vibrational Stark effect
Molecular Physics, 2000, 98, 513-520
DOI: 10.1080/00268970009483317OpenAccess: –Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Spectroscopy
Benonít Champagne, Josep M. Luis, Miquel Duran, Jose Luis Andrés, Bernard Kirtman
Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers
The Journal of Chemical Physics, 2000, 112, 1011-1019
DOI: 10.1063/1.480651OpenAccess: LinkKeywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties
JosepMaria Anglada, Emili Besalú, JosepMaria Bofill, Ramon Crehuet
Prediction of approximate transition states by Bell-Evans-Polanyi principle: II. Gas phase unimolecular decomposition of methyldioxirane
J. Comput. Chem., 1999, 20, 1130-1137
Ab initio theory, Computational chemistry, Reaction mechanisms
Josep M. Luis, Miquel Duran, José L. Andrés, Benoít Champagne, Bernard Kirtman
Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: On the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations
The Journal of Chemical Physics, 1999, 111, 875-884
DOI: 10.1063/1.479373OpenAccess: LinkKeywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties
Josep M. Luis, Josep Martí, Miquel Duran, José L. Andrés, Bernard Kirtman
Nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties by means of electrical property expansions: Application to HF, CH4, CF4, and SF6
The Journal of Chemical Physics, 1998, 108, 4123-4130
DOI: 10.1063/1.475810OpenAccess: LinkKeywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties
Josep M. Luis, Josep Martí, Miquel Duran, José L. Andrés
Nuclear relaxation and vibrational contributions to the static electrical properties of polyatomic molecules: beyond the Hartree-Fock approximation
Chemical Physics, 1997, 217, 29-42
DOI: 10.1016/S0301-0104(97)00031-1OpenAccess: –Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties
Josep M. Luis, Josep Martí, Miquel Duran, José L. Andrés
Systematic study of the static electrical properties of the CO molecule: Influence of the basis set size and correlation energy
The Journal of Chemical Physics, 1995, 102, 7573-7583
DOI: 10.1063/1.469089OpenAccess: –Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Nonlinear optical properties