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Results: 1524

Emili Besalú, Ramon Carbó-Dorca
Rayleigh–Schrödinger perturbation theory: Practical implementation of matrix and vector formalisms and description of an heuristic sufficiency convergence criterion
J. Math. Chem., 1997, 22, 85-95
DOI: 10.1023/A:1019107410723
OpenAccess: –
Keywords: Molecular similarity

J.J. Dannenberg, Sílvia Simon, Miquel Duran
Electrostatic Interactions Based upon Floating Basis ab Initio Calculations. The Water Pentamer
J. Phys. Chem. A, 1997, 101, 1549-1554
DOI: 10.1021/jp962434f
OpenAccess: –
Keywords: Ab initio theory, Chemical bonding

Maricel Torrent, Liqun Deng, Miquel Duran, Miquel Solà, Tom Ziegler
Density Functional Study of the [2+2]- and [2+3]-Cycloaddition Mechanisms for the Osmium-Catalyzed Dihydroxylation of Olefins
Organometallics, 1997, 16, 13-19
DOI: 10.1021/om960783q

Xavier Fradera, Lluís Amat, Emili Besalú, Ramon Carbó-Dorca
Application of Molecular Quantum Similarity to QSAR
Quant. Struct.-Act. Relat., 1997, 16, 25-32
DOI: 10.1002/qsar.19970160105

Miquel Lobato, Lluís Amat, Emili Besalú, Ramon Carbó-Dorca
Structure-Activity Relationships of a Steroid Family using Quantum Similarity Measures and Topological Quantum Similarity Indices
Quant. Struct.-Act. Relat., 1997, 16, 465-472
DOI: 10.1002/qsar.19970160605

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
OpenAccess: –
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
OpenAccess: –
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