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Results: 1229

Jordi Poater, Miquel Solà, Miquel Duran, Xavier Fradera
Effects of Solvation on the Pairing of Electrons in a Series of Simple Molecules and in the Menshutkin Reaction
J. Phys. Chem. A, 2001, 105, 6249-6257
DOI: 10.1021/jp0108364

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(−ωσ12 ) of a Prototype Push-Pull Polyene
J. Phys. Chem. A, 2001, 105, 9748-9755
DOI: 10.1021/jp011318w
Keywords: Ab initio theory, Computational chemistry, Nonlinear optical properties

Claudio Amovilli, FrancaMaria Floris, Miquel Solà, Jacopo Tomasi
Theoretical Study of the Proton Transfer between Water and [FeH(CO)4 ] in Aqueous Solution and Relevance to the Water-Gas Shift Reaction Catalyzed by Iron Pentacarbonyl in the Condensed Phase
Organometallics, 2001, 20, 1310-1316
DOI: 10.1021/om000854s

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: 10.1063/1.1390525
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

Albert Bach, Lluís Amat, Emili Besalú, Ramon Carbó-Dorca, Robert Ponec
Quantum chemistry, Sobolev spaces and SCF
[], 2000, 28, 59-70
DOI: 10.1023/A:1018892326762

Maricel Torrent, Miquel Solà, Gernot Frenking
Theoretical Studies of Some Transition-Metal-Mediated Reactions of Industrial and Synthetic Importance
Chem. Rev., 2000, 100, 439-494
DOI: 10.1021/cr980452i

Marta Forés, Miquel Duran, Miquel Solà
Substituent effects on the intramolecular proton transfer in the ground and lowest-lying singlet excited states of salicylaldimine
Chemical Physics, 2000, 260, 53-64
DOI: 10.1016/S0301-0104(00)00270-6

Josep M. Luis, Benoít Champagne, Bernard Kirtman
Calculation of static zero-point vibrational averaging corrections and other vibrational curvature contributions to polarizabilities and hyperpolarizabilities using field-induced coordinates
Int. J. Quantum Chem., 2000, 80, 471-479
Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

Pedro Salvador, Xavier Fradera, Miquel Duran
Effect of basis set superposition error on the electron density of molecular complexes
J. Chem. Phys., 2000, 112, 10106
DOI: 10.1063/1.481703

Josep M. Luis, Miquel Duran, Benoít Champagne, Bernard Kirtman
Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates
J. Chem. Phys., 2000, 113, 5203-
DOI: 10.1063/1.1290022
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

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