Mostrando 10 resultados de: 266
Publisher
Journal of Mathematical Chemistry(116)
Journal of Computational Chemistry(19)
Journal of Chemical Information and Computer Sciences(17)
International Journal of Quantum Chemistry(13)
Chemical Physics Letters(11)
Área temáticas
Química física(116)
Química analítica(63)
Física(59)
Química orgánica(42)
Ciencias de la computación(38)
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:scopusChemical bonds from the condition of minimal pair fluctuation: Correlated case
ArticleAbstract: A novel approach connecting the intuitive idea of chemical bond with a quantum mechanical descriptioPalabras claves:Autores:Ponec R., Ramón Carbö-D̈orcaFuentes:scopusClassification of reaction pathways via momentum-space and quantum molecular similarity measures
ArticleAbstract: For four rearrangement reactions, we evaluate (i) values of the moments of momentum <pn>(-2 ≤ n ≤ +1Palabras claves:Autores:Allan N.L., Amat L., Cooper D.L., Ramón Carbö-D̈orcaFuentes:scopusCollective Euclidian distances and quantum similarity
ArticleAbstract: A simple algorithm to find out a collective distance between arbitrary assemblies of points in somePalabras claves:Carbó similarity index, Collective Euclidian distances, Distance, Euclidian distances, Gram matrices, Quantum dissimilarity indices, Quantum SimilarityAutores:Ramón Carbö-D̈orcaFuentes:scopusComment on "chemoselectives in acetalization, thioacetalization, oxathioacetalization and azathioacetalization"
OtherAbstract:Palabras claves:Autores:Bultinck P., Ramón Carbö-D̈orcaFuentes: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 (4): Collective distances computed by means of similarity matrices, as generators of intrinsic ordering among quantum multimolecular polyhedra
ReviewAbstract: This study generalizes the notion of distance via defining an axiomatic collective distance, betweenPalabras claves:Autores:D. Barragan Guerrero, Diego Orlando Barragán Guerrero, R. Carbo Dorca, Ramón Carbö-D̈orcaFuentes:googlerraaescopusCommunications 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:scopusComparative borazarobenzenes calculations following different methods
ArticleAbstract: Borazarobenzenes are studied with different approaches, some treating only π electrons and others inPalabras claves:Autores:de Giambiagi M., Giambiagi M., Ramón Carbö-D̈orcaFuentes:scopus