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Results: 161

X. Gironés, L. Amat, R. Carbó-Dorca
A comparative study of isodensity surfaces using ab initio and ASA density functions
J. Mol. Graph. Model., 1998, 16, 190-196
DOI: 10.1016/S1093-3263(99)00009-1
Keywords: Molecular similarity

Xavier Gironés, Lluís Amat, Ramon Carbó-Dorca
A comparative study of isodensity surfaces using ab initio and ASA density functions
Journal of Molecular Graphics and Modelling, 1998, 16, 190-196
DOI: 10.1016/S1093-3263(98)80003-X
Keywords: Molecular similarity

Ramon Carbó-Dorca, Emili Besalú
A general survey of molecular quantum similarity
Journal of Molecular Structure: THEOCHEM, 1998, 451, 11-23
DOI: 10.1016/S0166-1280(98)00155-9
Keywords: Molecular similarity

Lluís Amat, Ramon Carbó-Dorca
Quantum similarity measures under atomic shell approximation: First order density fitting using elementary Jacobi rotations
J. Comput. Chem., 1997, 18, 2023-2039
DOI: 10.1002/(SICI)1096-987X(199712)18:16<2023::AID-JCC7>3.0.CO;2-N
Keywords: Molecular similarity

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-U
Keywords: Molecular similarity

Ramon Carbó-Dorca
Fuzzy sets and Boolean tagged sets
J. Math. Chem., 1997, 22, 143-147
DOI: 10.1023/A:1019123914357
Keywords: 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:1019107410723
Keywords: Molecular similarity

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

Ramon Carbó-Dorca, Emili Besalú
Extending molecular similarity to energy surfaces: Boltzmann similarity measures and indices
J Math Chem, 1996, 20, 247-261
DOI: 10.1007/BF01165346
Keywords: Molecular similarity

Ramon Carbó-Dorca, Emili Besalú
A procedure to obtain an accurate approximation to a full CI wavefunction
J Math Chem, 1996, 20, 263-271
DOI: 10.1007/BF01165347
Keywords: Molecular similarity