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Results: 767

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

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

Pedro Salvador, Sílvia Simon, Miquel Duran, J. J. Dannenberg
C-H···O H-bonded complexes: How does basis set superposition error change their potential-energy surfaces?
J. Chem. Phys., 2000, 113, 5666
DOI: 10.1063/1.1290010

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

Marta Forés, Miquel Duran, Miquel Solà, Ludwik Adamowicz
Theoretical characterization of intramolecular proton transfer in the ground and the lowest-lying triplet excited states of 1-amino-3-propenal: a methodological comparison
J. Comput. Chem., 2000, 21, 257-269
DOI: 10.1002/(SICI)1096-987X(200003)21:4<257::AID-JCC2>3.0.CO;2-F

Montserrat Cases, Miquel Duran, Miquel Solà
The [2+1] Cycloaddition of Singlet Oxycarbonylnitrenes to C 60
Journal of Molecular Modeling, 2000, 6, 205-212
DOI: 10.1007/s0089400060205

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