Results: 621
Miquel Torrent-Sucarrat, Miquel Solà, Miquel Duran, Josep M. Luis, Bernard Kirtman
Basis set and electron correlation effects on ab initio electronic and vibrational nonlinear optical properties of conjugated organic molecules
J. Chem. Phys., 2003, 118, 711
DOI: 10.1063/1.1521725
Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Duran, Alejandro Toro-Labbé, Miquel Solà
Relations among several nuclear and electronic density functional reactivity indexes
J. Chem. Phys., 2003, 119, 9393
DOI: 10.1063/1.1615763
Lluís Blancafort, Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Duran, Miquel Solà
Evaluation of the Analogy between Exceptions to the Generalized Maximum Hardness Principle for Non-Totally-Symmetric Vibrations and the Pseudo-JahnTeller Effect
J. Phys. Chem. A, 2003, 107, 7337-7339
DOI: 10.1021/jp034557n
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
Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Duran, Miquel Solà
Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?
J. Chem. Phys., 2002, 117, 10561
DOI: 10.1063/1.1517990
Miquel Torrent-Sucarrat, Miquel Solà, Miquel Duran, Josep M. Luis, Bernard Kirtman
Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties
J. Chem. Phys., 2002, 116, 5363
DOI: 10.1063/1.1453953
Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Duran, Miquel Solà
On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Nontotally Symmetric Vibrations
J. Am. Chem. Soc., 2001, 123, 7951-7952
DOI: 10.1021/ja015737i
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
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: 10.1063/1.1290022Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties