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Results: 149

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
OpenAccess: Link
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

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

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
OpenAccess: Link
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

Xavier Fradera, Miquel Duran, Jordi Mestres
Atomic transferability within the exchange-correlation density
J. Comput. Chem., 2000, 21, 1361-1374
DOI: 10.1002/(SICI)1096-987X(200003)21:4<257::AID-JCC2>3.0.CO;2-F

Xavier Fradera, Miquel Duran, Jordi Mestres
Interpretation of Molecular Intracule and Extracule Density Distributions in Terms of Valence Bond Structures:  Two-Electron Systems and Processes
J. Phys. Chem. A, 2000, 104, 8445-8454
DOI: 10.1021/jp001741p

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

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
OpenAccess: –
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Spectroscopy