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Results: 157

J. Chaves, J.M. Barroso, P. Bultinck, Ramon Carbó-Dorca
Toward an Alternative Hardness Kernel Matrix Structure in the Electronegativity Equalization Method (EEM)
J. Chem. Inf. Model., 2006, 46, 1657-1665
DOI: 10.1021/ci050505e
Keywords: Molecular similarity

Noel Ferro, Ana Gallegos, Patrick Bultinck, Hans-Jörg Jacobsen, Ramón Carbó-Dorca, Thomas Reinard
Coulomb and Overlap Self-Similarities:  A Comparative Selectivity Analysis of Structure−Function Relationships for Auxin−like Molecules
J. Chem. Inf. Model., 2006, 46, 1751-1762
DOI: 10.1021/ci050491c
Keywords: Molecular similarity

Patrick Bultinck, Michel Rafat, Robert Ponec, Bart Van Gheluwe, Ramon Carbó-Dorca, Paul Popelier
Electron Delocalization and Aromaticity in Linear Polyacenes:  Atoms in Molecules Multicenter Delocalization Index
J. Phys. Chem. A, 2006, 110, 7642-7648
DOI: 10.1021/jp0609176
Keywords: Molecular similarity

Xavier Gironés, Ramon Carbó-Dorca
Modelling Toxicity using Molecular Quantum Similarity Measures
QSAR Comb. Sci., 2006, 25, 579-589
DOI: 10.1002/qsar.200530128
Keywords: Molecular similarity

Carlos F. Bunge, Ramon Carbó-Dorca
Select-divide-and-conquer method for large-scale configuration interaction
The Journal of Chemical Physics, 2006, 125, 014108-
DOI: 10.1063/1.220762
Keywords: Molecular similarity

Ramon Carbó, Blanca Calabuig
Advances in Quantum Chemistry
Adv Quantum Chem, 2005, 49, 121-207
DOI: 10.1016/S0065-3276(05)49003-6
Keywords: Molecular similarity

Ramon Carbó-Dorca, Xavier Gironés
Foundation of quantum similarity measures and their relationship to QSPR: Density function structure, approximations, and application examples
Int. J. Quantum Chem., 2005, 101, 8-20
DOI: 10.1002/qua.20191
Keywords: Molecular similarity

Ramon Carbó-Dorca
Molecular Nuclear Fields: A Naïve Perspective
J Math Chem, 2005, 38, 671-676
DOI: 10.1007/s10910-005-6911-5
Keywords: Molecular similarity

Ramon Carbó-Dorca
Deduction of Heisenberg relations and Schrödinger equation through the structure of N -dimensional parameterized metric vector spaces
J Math Chem, 2005, 38, 89-101
DOI: 10.1007/s10910-005-4531-8
Keywords: Molecular similarity

A. Gallegos, R. Carbó-Dorca, F. Lodier, E. Cancès, A. Savin
Maximal probability domains in linear molecules
J. Comput. Chem., 2005, 26, 455-460
DOI: 10.1002/jcc.20180
Keywords: Molecular similarity


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