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scopus(25)
Comment on "chemoselectives in acetalization, thioacetalization, oxathioacetalization and azathioacetalization"
OtherAbstract:Palabras claves:Autores:Bultinck P., Ramón Carbö-D̈orcaFuentes:scopusAnalysis of a general theorem concerning two non-commuting Hermitian matrices: Quantum mechanical implications for ground and excited states
ArticleAbstract: A general theorem concerning the spectral relationship of two non-commuting Hermitian matrices is dePalabras claves:density functional theory, Hohenberg-Kohn theoremAutores:Bultinck P., Ramón Carbö-D̈orcaFuentes:scopusA general procedure to obtain quantum mechanical charge and bond order molecular parameters
ArticleAbstract: In an approach alternative to that of Mayer, a Hermitian operator is defined within the LCAO MO framPalabras claves:atomic charges, bond orders, Density analysis, expectation values, Mulliken populations, projection operators, second order densityAutores:Bultinck P., Ramón Carbö-D̈orcaFuentes:scopusA mathematical discussion on density and shape functions, vector semispaces and related questions
ArticleAbstract: Density and shape functions are studied from the point of view of vector semispace structure and proPalabras claves:Convex sets, density function, DFT, fukui functions, Pseudo wave functions, Quantum Similarity, Shape function, space shell structure, variational DFT theorem, vector semispacesAutores:Bultinck P., Ramón Carbö-D̈orcaFuentes:scopusCoulomb and overlap self-similarities: A comparative selectivity analysis of structure-function relationships for auxin-like molecules
ArticleAbstract: Auxins are defined mainly by a set of physiological actions, but the structure-effect relationship sPalabras claves:Autores:Bultinck P., Ferro N., Gallegos A., Jacobsen H.J., Ramón Carbö-D̈orca, Reinard T.Fuentes:scopusCritical analysis and extension of the Hirshfeld atoms in molecules
ArticleAbstract: The computational approach to the Hirshfeld [Theor. Chim. Acta 44, 129 (1977)] atom in a molecule isPalabras claves:Autores:Ayers P.W., Bultinck P., Ramón Carbö-D̈orca, Van Alsenoy C.Fuentes:scopusCritical thoughts on computing atom condensed Fukui functions
ArticleAbstract: Different procedures to obtain atom condensed Fukui functions are described. It is shown how the resPalabras claves:Autores:Ayers P.W., Bultinck P., Fias S., Ramón Carbö-D̈orca, Van Alsenoy C.Fuentes: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:scopusAlgebraic relationships between conceptual DFT quantities and the electronegativity equalization hardness matrix
ArticleAbstract: An alternative method for the calculation of conceptual Density Functional Theory (DFT) quantities fPalabras claves:Autores:Bultinck P., Ramón Carbö-D̈orcaFuentes:scopusGeneralized polansky index as an aromaticity measure in polycyclic aromatic hydrocarbons
Conference ObjectAbstract: In this work, the ideas of molecular quantum similarity are used to generalize the Polansky similariPalabras claves:Aromaticity, NOEL, Polansky, Quantum SimilarityAutores:Bultinck P., Fias S., Gallegos A., Ponec R., Ramón Carbö-D̈orca, Van Damme S.Fuentes:scopus