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Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures
ArticleAbstract: A novel approach to construct theoretical QSAR models is proposed. This technique, based on the systPalabras claves:Autores:Amat L., Besalu E., Ponec R., Ramón Carbö-D̈orcaFuentes:scopusQuantum similarity approach to the characterization of molecular chirality
ArticleAbstract: In this paper we report the application of quantum similarity measures as a new means of quantitativPalabras claves:Chirality measures, Molecular shape analysis, QShAR, Quantum holography, Quantum similarity measuresAutores:Amat L., Mezey P., Ponec R., Ramón Carbö-D̈orcaFuentes:scopusQuantum similarity measures under atomic shell approximation: First order density fitting using elementary Jacobi rotations
ArticleAbstract: The elementary Jacobi rotations technique is proposed as a useful tool to obtain fitted electronic dPalabras claves:Atomic shell approximation, Carbó index, Elementary Jacobi rotations, Promolecular densities, Quadratic error integral function, Quantum similarity measuresAutores:Amat L., Ramón Carbö-D̈orcaFuentes:scopus