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Results: 144

Pedro Salvador, Miquel Duran
The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: Application to the BF[sub 3]⋯NH[sub 3] and C[sub 2]H[sub 4]⋯SO[sub 2] dimers
J. Chem. Phys., 1999, 111, 4460
DOI: 10.1063/1.479209

Sílvia Simon, Miquel Duran, J.J. Dannenberg
Effect of Basis Set Superposition Error on the Water Dimer Surface Calculated at Hartree−Fock, Møller−Plesset, and Density Functional Theory Levels
J. Phys. Chem. A, 1999, 103, 1640-1643
DOI: 10.1021/jp9842188
Keywords: Ab initio theory, Chemical bonding, Density Functional Theory

M. Forés, Miquel Duran, Miquel Solà, L. Adamowicz
Excited-State Intramolecular Proton Transfer and Rotamerism of 2-(2-hydroxyvinyl)benzimidazole and 2-(2-hydroxyphenyl)imidazole
J. Phys. Chem. A, 1999, 103, 4413-4420
DOI: 10.1021/jp9844765

Marta Forés, Miquel Duran, Miquel Solà, Modesto Orozco, F. J. Luque
Theoretical Evaluation of Solvent Effects on the Conformational and Tautomeric Equilibria of 2-(2-Hydroxyphenyl)benzimidazole and on Its Absorption and Fluorescence Spectra
J. Phys. Chem. A, 1999, 103, 4525-4532
DOI: 10.1021/jp984773

Maricel Torrent, Liqun Deng, Miquel Duran, Miquel Solà, Tom Ziegler
Mechanisms for the formation of epoxide and chlorine-containing products in the oxidation of ethylene by chromyl chloride: a density functional study
Revue canadienne de chimie, 1999, 77, 1476-1491
DOI: 10.1139/cjc-77-9-1476

Josep M. Luis, Miquel Duran, José L. Andrés, Benoít Champagne, Bernard Kirtman
Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: On the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations
The Journal of Chemical Physics, 1999, 111, 875-884
DOI: 10.1063/1.479373
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

Marta Forés, Miquel Duran, Miquel Solà
Intramolecular proton transfer in the ground and the two lowest-lying singlet excited states of 1-amino-3-propenal and related species
Chemical Physics, 1998, 234, 1-19
DOI: 10.1016/S0301-0104(98)00165-7

Zexing Cao, Miquel Duran, Miquel Solà
Low-lying electronic states and molecular structure of Fe₂O₂
Faraday Trans., 1998, 94, 2877-2881
DOI: 10.1039/a803725f

Sílvia Simon, Miquel Duran
Floating basis functions in ab initio MO calculations: performance of the DIIS method and computation of vibrational contributions to electric properties
Journal of Molecular Structure: THEOCHEM, 1998, 455, 165-173
DOI: 10.1016/S0166-1280(98)00114-6
Keywords: Ab initio theory, Chemical bonding

Maricel Torrent, Miquel Duran, Miquel Solà
Density Functional Study on the Preactivation Scenario of the Dtz Reaction: Carbon Monoxide Dissociation versus Alkyne Addition as the First Reaction Step
Organometallics, 1998, 17, 1492-1501
DOI: 10.1021/om9704298