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Ariadne-88: An ab initio monoconfigurational closed and open shell direct electronic energy calculation using elementary Jacobi rotations
ArticleAbstract: The implementation of the elementary Jacobi rotations algorithm for monoconfigurational electronic ePalabras claves:Autores:Calabuig B., Ramón Carbö-D̈orcaFuentes:scopusMolsimil - 88: Molecular similarity calculations using a CNDO-like approximation
ArticleAbstract: The implementation of a molecular similarity algorithm in a CNDO-like approach has been performed owPalabras claves:Autores:Calabuig B., Ramón Carbö-D̈orcaFuentes:scopusTriple density molecular quantum similarity measures: A general connection between theoretical calculations and experimental results
ArticleAbstract: A new quantum similarity measure is defined. It is proposed as a way to project density functions frPalabras claves:Density functions, molecular point clouds, molecular quantum engineering, point-molecules, Quantum similarity measures, structure-property relationships, Triple density similarity measuresAutores:Besalu E., Calabuig B., Martínez A., Ramón Carbö-D̈orcaFuentes:scopusQuantum molecular similarity measures and the n-dimensional representation of a molecular set: phenyldimethylthiazines
ArticleAbstract: A general introduction to quantum molecular similarity concepts and the subsidiary graphical techniqPalabras claves:Autores:Calabuig B., Ramón Carbö-D̈orcaFuentes:scopus