Results: 1626
Pere Constans, Lluís Amat, Ramon Carbó-Dorca
Toward a global maximization of the molecular similarity function: Superposition of two molecules
J. Comput. Chem., 1997, 18, 826-846
DOI: 10.1002/(SICI)1096-987X(19970430)18:6<826::AID-JCC8>3.0.CO;2-UKeywords: Molecular similarity
Ramon Carbó-Dorca
Fuzzy sets and Boolean tagged sets
J. Math. Chem., 1997, 22, 143-147
DOI: 10.1023/A:1019123914357Keywords: Molecular similarity
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:1019107410723Keywords: 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/jp962434fKeywords: 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: 10.1063/1.474503Keywords: 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: 10.1063/1.474505Keywords: 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