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Results: 137

Josep M. Luis, Miquel Duran, José L. Andrés
A systematic and feasible method for computing nuclear contributions to electrical properties of polyatomic molecules
The Journal of Chemical Physics, 1997, 107, 1501-1512
DOI: 10.1063/1.474503
Keywords: Ab initio theory, Chemical bonding, Density Functional Theory, Method development, Nonlinear optical properties

Sílvia Simon, Miquel Duran
A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application
The Journal of Chemical Physics, 1997, 107, 1529-1535
DOI: 10.1063/1.474505
Keywords: Ab initio theory, Method development, Molecular similarity

Xavier Fradera, Miquel Duran, Jordi Mestres
The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron–electron interactions in molecules
The Journal of Chemical Physics, 1997, 107, 3576-3583
DOI: 10.1063/1.474697

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

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