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Chemical Structures from the Analysis of Domain-Averaged Fermi Holes: Multiple Metal - Metal Bonding in Transition Metal Compounds
ArticleAbstract: The recently proposed approach based on the analysis of domain-averaged Fermi holes was applied to tPalabras claves:Chemical bond, Domain averaged Fermi holes, Metal-metal bondingAutores:Ponec R., Ramón Carbö-D̈orca, Yuzhakov G.Fuentes:scopusCommentaries on quantum similarity (1): Density gradient quantum similarity
ArticleAbstract: Computation of density gradient quantum similarity integrals is analyzed, while comparing such integPalabras claves:ASA framework, Density gradient quantum similarity integrals, Density overlap quantum similarity measures, Quantum Similarity, Quantum similarity indicesAutores:Mercado L., Ramón Carbö-D̈orcaFuentes:scopusCommunications on quantum similarity (2): A geometric discussion on holographic electron density theorem and confined quantum similarity measures
ArticleAbstract: The so-called holographic electron density theorem (HEDT) is analyzed from an algebraic perspective,Palabras claves:Atomic shell approximation (ASA), Confined QSM, Electronic density functions (DF), General Taylor series expansion (TSE) of DF, Holographic electron density theorem (HEDT), Quantum similarity measures (QSM)Autores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusCommunications on quantum similarity, part 3: A geometric-quantum similarity molecular superposition algorithm
ArticleAbstract: This work describes a new procedure to obtain optimal molecular superposition based on quantum similPalabras claves:Carbó QS index, geometric QS MS algorithm, inward functions of QS matrices, Kruskal trees, molecular superposition (MS), QS Aufbau principle, QS integrals, QS matrices, quantum similarity (QS), restricted elementary Jacobi rotationsAutores:Besalu E., Mercado L., Ramón Carbö-D̈orcaFuentes:scopusAromaticity in linear polyacenes: Generalized population analysis and molecular quantum similarity approach
ArticleAbstract: The relative aromaticity of benzenoid rings in the linear polyacenes is investigated using two novelPalabras claves:Aromaticity, density function, Multicenter index, Polyacenes, Quantum SimilarityAutores:Bultinck P., Ponec R., Ramón Carbö-D̈orcaFuentes:scopusAromaticity, quantum multimolecular polyhedra, and quantum QSPR fundamental equation
ArticleAbstract: A causal relation connecting aromaticity with the current aromaticity descriptors used in the literaPalabras claves:Aromaticity, collective quantum multimolecular polyhedra condensed distances and indices, quantum multimolecular polyhedra, Quantum QSPR fundamental equationAutores:Ramón Carbö-D̈orcaFuentes:scopusDivagations about the periodic table: Boolean hypercube and quantum similarity connections
ArticleAbstract: In this study, several simple aspects associated with the periodic table (PT) of the elements are coPalabras claves:atomic QS matrix, atomic QS statistical-like parameters, Gaussian atomic density functions, graphical representation of PT atomic sets, periodic table (PT) of the elements, prime atomic numbers, PT as a seven-dimensional hypercube, quantum similarity (QS), simplified atomic QSAutores:Chakraborty T., Ramón Carbö-D̈orcaFuentes:scopusFitted electronic density functions from H to Rn for use in quantum similarity measures: cis-diaittmine-dichloroplatinum(II) complex as an application example
ArticleAbstract: A consistent set of fitted electronic density functions was generated for the elements from hydrogenPalabras claves:Atomic shell approximation (ASA), cis-diamminedichloroplatinum, Elementary Jacobi rotations (EJR), Promolecular density functions, Quantum similarity measures (QSM)Autores:Amat L., Ramón Carbö-D̈orcaFuentes:scopusTGSA-Flex: Extending the Capabilities of the Topo-Geometrical Superposition Algorithm to Handle Flexible Molecules
ArticleAbstract: In this work, an extension of the already studied Topo-Geometrical Superposition Approach (TGSA) isPalabras claves:Computer program, Flexibility, Flexible alignment, Molecular superposition, Rotary bonds, TGSA, Topo-geometrical approachAutores:Gironés X., Ramón Carbö-D̈orcaFuentes:scopusTGSA: A Molecular Superposition Program Based on Topo-Geometrical Considerations
ArticleAbstract: In this article, a new molecular alignment procedure to provide general-purpose, fast, automatic, anPalabras claves:alignment, Computer program, Molecular superposition, TGSA, Topo-geometrical approachAutores:Gironés X., Ramón Carbö-D̈orca, Robert D.Fuentes:scopus