Results: 164
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: 10.1063/1.474505OpenAccess: –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/BF01165346OpenAccess: –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/BF01165347OpenAccess: –Keywords: 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: 10.1063/1.470859OpenAccess: –Keywords: 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/ci00028a015OpenAccess: –Keywords: 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)60021-0OpenAccess: –Keywords: 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/BF01277573OpenAccess: –Keywords: Molecular similarity
Ramon Carbó, Blanca Calabuig
Many center ao integral evaluation using cartesian exponential type orbitals (CETO’S)
Adv Quantum Chem, 1992, 24, 115-237
DOI: 10.1016/S0065-3276(08)60102-1OpenAccess: –Keywords: Molecular similarity
Ramon Carbo, Blanca Calabuig
Quantum similarity measures, molecular cloud description, and structure-properties relationships
J. Chem. Inf. Model., 1992, 32, 600-606
DOI: 10.1021/ci00010a005OpenAccess: –Keywords: Molecular similarity
Ramon Carbó, Bianca Calabuig
Quantum molecular similarity measures and the n-dimensional representation of a molecular set: phenyldimethylthiazines
Journal of Molecular Structure: THEOCHEM, 1992, 254, 517-531
DOI: 10.1016/0166-1280(92)80094-3OpenAccess: –Keywords: Molecular similarity