Publications

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Results: 561

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;2-8
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: 10.1080/00268970009483317
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: 10.1063/1.480651
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Sílvia Cerezo, Jordi Cortés, David Galvan, Juan-Manuel López-Romero, Marcial Moreno-Mañas, Roser Pleixats, Francesc X. Avilés, Francesc Canals, Anna Roglans
Application of matrix-assisted laser desorption/ionization time-of-flight mass spectrometry to the structure determination of medium and large macrocycles formed by palladium(0)-catalyzed allylation of arenesulfonamides, sulfamide, and cyanamide
Rapid Commun. Mass Spectrom., 1999, 13, 2359-2365
DOI: 10.1063/1.479373
Keywords: 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: 10.1063/1.475810
Keywords: 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)00031-1
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Josep M. Luis, Miquel Duran, José L. Andrés
A systematic and feasible method for computing nuclear contributions to electrical properties of polyatomic molecules
The Journal of Chemical Physics, 1997, 107, 1501-1512
DOI: 10.1063/1.474503
Keywords: Ab initio theory, Chemical bonding, Density Functional Theory, Method development, Nonlinear optical properties

Xavier Fradera, Ll. Amat, Miquel Torrent-Sucarrat, J. Mestres, P. Constans, Emili Besalú, J. Martí, Sílvia Simon, M. Lobato, J. M. Oliva, Josep M. Luis, J.L. Andrés, Miquel Solà, Ramon Carbó-Dorca, Miquel Duran
Analysis of the changes on the potential energy surface of Menshutkin reactions induced by external perturbations
Journal of Molecular Structure: THEOCHEM, 1996, 371, 171-183
DOI: 10.1016/S0166-1280(96)04637-4

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: 10.1063/1.469089
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Nonlinear optical properties