Results: 173
Xavier Gironés, Ramon Carbó-Dorca
TGSA-Flex: Extending the capabilities of the Topo-Geometrical superposition algorithm to handle flexible molecules
J. Comput. Chem., 2004, 25, 153-159
DOI: 10.1002/jcc.10258OpenAccess: –Keywords: Molecular similarity
Patrick Bultinck, Ramon Carbó-Dorca
A Mathematical Discussion on Density and Shape Functions, Vector Semispaces and Related Questions
Journal of Mathematical Chemistry, 2004, 36, 191-200
DOI: 10.1023/B:JOMC.0000038793.21806.65OpenAccess: –Keywords: Molecular similarity
Ramon Carbó-Dorca, Patrick Bultinck
A General Procedure to Obtain Quantum Mechanical Charge and Bond Order Molecular Parameters
Journal of Mathematical Chemistry, 2004, 36, 201-210
DOI: 10.1023/B:JOMC.0000044219.02356.beOpenAccess: –Keywords: Molecular similarity
Ramon Carbó-Dorca, Patrick Bultinck
Quantum Mechanical Basis for Mulliken Population Analysis
Journal of Mathematical Chemistry, 2004, 36, 231-239
DOI: 10.1023/B:JOMC.0000044221.23647.20OpenAccess: –Keywords: Molecular similarity
Ramon Carbó-Dorca
Non-linear Terms & Variational Approach in Quantum QSPR
Journal of Mathematical Chemistry, 2004, 36, 241-260
DOI: 10.1023/B:JOMC.0000044222.02974.efOpenAccess: –Keywords: Molecular similarity
Ramon Carbó-Dorca
Heisenberg’s Relations in Discrete N-Dimensional Parameterized Metric Vector Spaces
Journal of Mathematical Chemistry, 2004, 36, 41-54
DOI: 10.1023/B:JOMC.0000034932.49577.9aOpenAccess: –Keywords: Molecular similarity
Alfonso Niño, Camelia Muñoz-Caro, Ramón Carbó-Dorca, Xavier Gironés
Rational modelling of the voltage-dependent K+ channel inactivation by aminopyridines
Biophysical Chemistry, 2003, 104, 417-427
DOI: 10.1016/S0301-4622(03)00030-9OpenAccess: –Keywords: Molecular similarity
Lluís Amat, Ramon Carbó-Dorca, David L. Cooper, Neil L. Allan
Classification of reaction pathways via momentum–space and quantum molecular similarity measures
Chemical Physics Letters, 2003, 367, 207-213
DOI: 10.1016/S0009-2614(02)01701-3OpenAccess: –Keywords: Molecular similarity
Ramon Carbó-Dorca
Applications of inward matrix products and matrix wave functions to Hückel MO theory, Slater extended wave functions, spin extended functions, and Hartree method
Int. J. Quantum Chem., 2003, 91, 607-617
DOI: 10.10027qua.10464OpenAccess: –Keywords: Molecular similarity
Patrick Bultinck, Tom Kuppens, Xavier Gironés, Ramon Carbó-Dorca
Quantum Similarity Superposition Algorithm (QSSA): A Consistent Scheme for Molecular Alignment and Molecular Similarity Based on Quantum Chemistry
J. Chem. Inf. Comput. Sci., 2003, 43, 1143-1150
DOI: 10.1021/ci0340153OpenAccess: –Keywords: Molecular similarity