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Results: 147

Silvia Simon, Mariona Sodupe, Juan Bertran
Isomerization versus Fragmentation of Glycine Radical Cation in Gas Phase
J. Phys. Chem. A, 2002, 106, 5697-5702
10.1021/jp020011
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory

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 Simon, Miquel Duran, J.J. Dannenberg
Effect of Basis Set Superposition Error on the Water Dimer Surface Calculated at Hartree−Fock, Møller−Plesset, and Density Functional Theory Levels
J. Phys. Chem. A, 1999, 103, 1640-1643
DOI: 10.1021/jp9842188
Keywords: Ab initio theory, Chemical bonding, Density Functional Theory

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

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

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