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Results: 1265

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
DOI: 10.1002/1097-461X(2000)80:3<471::AID-QUA17>3.0.CO;2-B
Keywords: 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, 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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