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Journal of Mathematical Chemistry(36)
Journal of Computational Chemistry(11)
Chemical Physics Letters(10)
Journal of Chemical Information and Computer Sciences(9)
International Journal of Quantum Chemistry(8)
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Química analítica(45)
Química orgánica(26)
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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: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:scopusComment on "chemoselectives in acetalization, thioacetalization, oxathioacetalization and azathioacetalization"
OtherAbstract:Palabras claves:Autores:Bultinck P., 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: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:scopusAnalysis of solutions of time-dependent Schrödinger equation of a particle trapped in a spherical box
ArticleAbstract: Three sets of exact solutions of the time-dependent Schrödinger equation of a particle that is trappPalabras claves:Average energy, Average force, Disequilibrium, Quantum similarity index, Time dependent Schrödinger equation, Time dependent spherical box, Time-correlation functionAutores:Nath D., Ramón Carbö-D̈orcaFuentes:scopusAnalyzing the triple density molecular quantum similarity measures with the INDSCAL model
ArticleAbstract: This work proposes a statistical interpretation of the Triple Density quantum similarity measures, aPalabras claves:Autores:Ramón Carbö-D̈orca, Robert D.Fuentes:scopusA Gaussian holographic theorem and the projection of electronic density functions into the surface of a sphere
ArticleAbstract: A theorem, associated to the holographic nature of general Gaussian functions, is employed to descriPalabras claves:ASA density functions, Electronic density functions (EDF), Gaussian holographic theorem, Projection of EDF into spherical surfacesAutores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusA discussion on an apparent MO theory paradox
ArticleAbstract: A discussion on an apparent MO theory paradox, concerning the probability of positioning a particlePalabras claves:Autores:Ramón Carbö-D̈orcaFuentes:scopus