Ramon Carbó-Dorca Carré
Ramon Carbó-Dorca Carré
Institute of Computational Chemistry Universitat de Girona
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How similar is a molecule to another? An electron density measure of similarity between two molecular structures
R Carbó, L Leyda, M Arnau
International journal of quantum chemistry 17 (6), 1185-1189, 1980
Critical analysis and extension of the Hirshfeld atoms in molecules
P Bultinck, C Van Alsenoy, PW Ayers, R Carbó-Dorca
The Journal of chemical physics 126 (14), 144111, 2007
Self-Consistent Field: Theory and Applications
K Yamaguchi, R Carbo, M Klobukowski
Instability chemical bonding, 727-823, 1990
Electron delocalization and aromaticity in linear polyacenes: atoms in molecules multicenter delocalization index
P Bultinck, M Rafat, R Ponec, B Van Gheluwe, R Carbo-Dorca, P Popelier
The Journal of Physical Chemistry A 110 (24), 7642-7648, 2006
LCAO–MO similarity measures and taxonomy
R Carbó, L Domingo
International journal of quantum chemistry 32 (4), 517-545, 1987
Critical thoughts on computing atom condensed Fukui functions
P Bultinck, S Fias, C Van Alsenoy, PW Ayers, R Carbó-Dorca
The Journal of chemical physics 127 (3), 034102, 2007
A general SCF theory
R Carbo, JM Riera
Springer Science & Business Media, 2012
Quantum similarity measures under atomic shell approximation: First order density fitting using elementary Jacobi rotations
L Amat, R Carbó‐Dorca
Journal of computational chemistry 18 (16), 2023-2039, 1997
Molecular quantum similarity measures and N‐dimensional representation of quantum objects. I. Theoretical foundations
R Carbó, B Calabuig
International journal of quantum chemistry 42 (6), 1681-1693, 1992
A general survey of molecular quantum similarity
R Carbó-Dorca, E Besalú
Journal of Molecular Structure: Theochem 451 (1-2), 11-23, 1998
Molecular quantum similarity: theoretical framework, ordering principles, and visualization techniques
R Carbó, B Calabuig, L Vera, E Besalú
Advances in quantum chemistry 25, 253-313, 1994
Current aspects of quantum chemistry
RJ Buenker, G Hirsch, SD Peyerimhoff, PJ Bruna, J Römelt, M Bettendorff, ...
Studies in physical and theoretical chemistry 21, 17, 1981
Molecular similarity and reactivity: from quantum chemical to phenomenological approaches
R Carbó, R Carbó
Springer Science & Business Media, 1995
Negative Fukui functions: New insights based on electronegativity equalization
P Bultinck, R Carbó-Dorca, W Langenaeker
The Journal of chemical physics 118 (10), 4349-4356, 2003
Three-dimensional quantitative structure− activity relationships from tuned molecular quantum similarity measures: prediction of the corticosteroid-binding globulin binding …
D Robert, L Amat, R Carbó-Dorca
Journal of chemical information and computer sciences 39 (2), 333-344, 1999
Molecular quantum similarity and the fundamentals of QSAR
E Besalú, X Gironés, L Amat, R Carbó-Dorca
Accounts of Chemical Research 35 (5), 289-295, 2002
Atomic shell approximation: electron density fitting algorithm restricting coefficients to positive values
P Constans, R Carbo
Journal of chemical information and computer sciences 35 (6), 1046-1053, 1995
Molecular quantum similarity in QSAR and drug design
R Carbó-Dorca, D Robert, L Amat, X Gironés, E Besalú
Springer Science & Business Media, 2000
Toward a global maximization of the molecular similarity function: Superposition of two molecules
P Constans, L Amat, R Carbó‐Dorca
Journal of computational chemistry 18 (6), 826-846, 1997
Molecular quantum similarity: theory and applications
P Bultinck, X Gironés, R Carbo-Dorca
Reviews in computational chemistry 21, 127, 2005
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