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Results: 144

J. Mestres, M. Duran, J. Bertrán
Characterization of the Transition State for the Hydride Transfer in a Model of the Flavoprotein Reductase Class of Enzymes
Bioorganic Chemistry, 1996, 24, 69-80
DOI: 10.1006/bioo.1996.0008

Jordi Mestres, Miquel Duran, Juan Bertrán
Comparative electronic analysis between hydrogen transfers in the CH4 /CH3 + , CH4 /CH3 • , and CH4 /CH3 − systems: on the electronic nature of
Can. J. Chem., 1996, 74, 1253-1262
DOI: 10.1139/v96-141

Miquel Solà, Jordi Mestres, Josep M. Oliva, Miquel Duran, Ramon Carbó-Dorca
The use of ab initio quantum molecular selfsimilarity measures to analyze electronic charge density distributions
Int. J. Quant. Chem., 1996, 58, 361-372
DOI: 10.1021/ja9614631

M. Torrent, P. Gili, Miquel Duran, Miquel Solà
Exploring chromium (VI) dioxodihalides chemistry: Is density functional theory the most suitable tool?
J. Chem. Phys., 1996, 104, 9499
DOI: 10.1063/1.471693

Jordi Mestres, Miquel Duran, Miquel Solà
Theoretical Study of Diels−Alder Cycloadditions of Butadiene to C70 . An Insight into the Chemical Reactivity of C70 as Compared to C60
J. Phys. Chem., 1996, 100, 7449-7454
DOI: 10.1021/jp960312h

Maricel Torrent, Miquel Duran, Miquel Solà
An assessment of density functional theory on evaluating activation barriers for small organic gas-phase rearrangement reactions
Journal of Molecular Structure: THEOCHEM, 1996, 362, 163-173
DOI: 10.1016/0166-1280(95)04406-X

Xavier Fradera, Ll. Amat, Miquel Torrent-Sucarrat, J. Mestres, P. Constans, Emili Besalú, J. Martí, Sílvia Simon, M. Lobato, J. M. Oliva, Josep M. Luis, J.L. Andrés, Miquel Solà, Ramon Carbó-Dorca, Miquel Duran
Analysis of the changes on the potential energy surface of Menshutkin reactions induced by external perturbations
Journal of Molecular Structure: THEOCHEM, 1996, 371, 171-183
DOI: 10.1016/S0166-1280(96)04637-4

Sílvia Simon, Miquel Duran, J.J. Dannenberg
How does basis set superposition error change the potential surfaces for hydrogen‐bonded dimers?
The Journal of Chemical Physics, 1996, 105, 11024-11031
DOI: 10.1063/1.472902
Keywords: Ab initio theory, Chemical bonding, Method development

Miquel Solà, Jordi Mestres, Ramon Carbó, Miquel Duran
A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventionalab initio and density functional methods
The Journal of Chemical Physics, 1996, 104, 636-647
DOI: 10.1063/1.470859
Keywords: Molecular similarity

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