Results: 157
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
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
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/BF01165346Keywords: 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/BF01165347Keywords: Molecular similarity
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: 10.1063/1.470859Keywords: Molecular similarity
Pere Constans, Ramon Carbo
Atomic Shell Approximation: Electron Density Fitting Algorithm Restricting Coefficients to Positive Values
J. Chem. Inf. Model., 1995, 35, 1046-1053
DOI: 10.1021/ci00028a015Keywords: Molecular similarity
Ramon Carbó, Blanca Calabuig
Molecular Quantum Similarity: Theoretical Framework, Ordering Principles, and Visualization Techniques
Adv Quantum Chem, 1994, 25, 253-313
DOI: 10.1016/S0065-3276(08)60021-0Keywords: Molecular similarity
Emili Besalú, Ramon Carbó-Dorca
Generalized Rayleigh-Schr�dinger perturbation theory in matrix form
J Math Chem, 1994, 15, 397-406
DOI: 10.1007/BF01277573Keywords: Molecular similarity