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International Journal of Quantum Chemistry(1)
Journal of Computer-Aided Molecular Design(1)
Journal of Molecular Graphics and Modelling(1)
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Química analítica(2)
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scopus(3)
A comparative study of isodensity surfaces using ab initio and ASA density functions
ArticleAbstract: In this article, we report a visual comparison between several of the available methods for construcPalabras claves:Ab initio densities, Atomic shell approximation densities, Marching cubes algorithm, Molecular quantum similarity measures, Promolecular densitiesAutores:Amat L., Gironés X., Ramón Carbö-D̈orcaFuentes:scopusFoundation of quantum similarity measures and their relationship to QSPR: Density function structure, approximations, and application examples
ArticleAbstract: This work presents a schematic description of the theoretical foundations of quantum similarity measPalabras claves:Convex conditions, Density functions, Generating rules, Inward matrix product, Matrix signature, Molecular quantum similarity measures, Quantum object sets, Quantum objects, Similarity matrices, Tagged sets, vector semispaces, σ-shellsAutores:Gironés X., Ramón Carbö-D̈orcaFuentes:scopusUse of electron electron-repulsion energy as a molecular descriptor in QSAR and QSPR studies
ArticleAbstract: Electron-electron repulsion energy (<V(ee)>) is presented as a new molecular descriptor to be employPalabras claves:Electron-electron repulsion energy, molecular descriptor, Molecular quantum similarity measures, QSAR, QSPRAutores:Amat L., Gironés X., Ramón Carbö-D̈orca, Robert D.Fuentes:scopus