R
Ramon Carbó-Dorca
Researcher at University of Girona
Publications - 268
Citations - 6209
Ramon Carbó-Dorca is an academic researcher from University of Girona. The author has contributed to research in topics: Matrix (mathematics) & Quantitative structure–activity relationship. The author has an hindex of 40, co-authored 256 publications receiving 5622 citations. Previous affiliations of Ramon Carbó-Dorca include University of Manchester & Johnson & Johnson Pharmaceutical Research and Development.
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Critical analysis and extension of the Hirshfeld atoms in molecules
TL;DR: The computational approach to the Hirshfeld atom in a molecule is critically investigated, and several difficulties are highlighted, and it is shown that these difficulties are mitigated by an alternative, iterative version, of the HirShfeld partitioning procedure.
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Electron delocalization and aromaticity in linear polyacenes: Atoms in molecules multicenter delocalization index
Patrick Bultinck,Michel Rafat,Robert Ponec,Bart Van Gheluwe,Ramon Carbó-Dorca,Paul L. A. Popelier +5 more
TL;DR: Values for SCI-AIM values for the linear polyacenes indicate decreasing aromaticity going from outer to inner rings in the polyacene series.
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Critical thoughts on computing atom condensed Fukui functions.
Patrick Bultinck,Stijn Fias,Christian Van Alsenoy,Paul W. Ayers,Ramon Carbó-Dorca,Ramon Carbó-Dorca +5 more
TL;DR: It is shown how the resulting values may differ depending on the exact approach to atom condensed Fukui functions, which suggests questioning the role of these indicators in conceptual density-functional theory.
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A general survey of molecular quantum similarity
Ramon Carbó-Dorca,Emili Besalú +1 more
TL;DR: A comprehensive survey of the theoretical foundations and definitions associated with quantum similarity is given in this article, where the atomic shell approximation is defined accompanied by all the implied computational constraints and the consequences they have in the whole theory development as well as to the physical interpretation of the results.
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Quantum similarity measures under atomic shell approximation: First order density fitting using elementary Jacobi rotations
Lluís Amat,Ramon Carbó-Dorca +1 more
TL;DR: In this article, the elementary Jacobi rotations technique is used to obtain fitted electronic density functions expressed as linear combinations of atomic spherical shells, with the additional constraint that all coefficients are kept positive.