Mostrando 10 resultados de: 32
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Journal of Mathematical Chemistry(18)
Journal of Computational Chemistry(3)
International Journal of Quantum Chemistry(2)
Journal of Computer-Aided Molecular Design(2)
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Química física(11)
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Collective Euclidian distances and quantum similarity
ArticleAbstract: A simple algorithm to find out a collective distance between arbitrary assemblies of points in somePalabras claves:Carbó similarity index, Collective Euclidian distances, Distance, Euclidian distances, Gram matrices, Quantum dissimilarity indices, Quantum SimilarityAutores:Ramón Carbö-D̈orcaFuentes:scopusCommentaries on quantum similarity (1): Density gradient quantum similarity
ArticleAbstract: Computation of density gradient quantum similarity integrals is analyzed, while comparing such integPalabras claves:ASA framework, Density gradient quantum similarity integrals, Density overlap quantum similarity measures, Quantum Similarity, Quantum similarity indicesAutores:Mercado L., Ramón Carbö-D̈orcaFuentes:scopusAntimalarial activity of synthetic 1,2,4-trioxanes and cyclic peroxy ketals, a quantum similarity study
ArticleAbstract: In this work, the antimalarial activity of two series of 20 and 7 synthetic 1,2,4-trioxanes and a sePalabras claves:1,2,4-trioxanes, Artemisinin, MALARIA, MQSM, Peroxy ketals, Plasmodium falciparum, QSAR, Quantum SimilarityAutores:Gallegos A., Gironés X., 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:scopusA naïve geometrical perspective of Fukui functions: Definition of Fukui function skew symmetric matrices described on density function sets
ArticleAbstract: Recent description on density function (DF) sets of origin shifts is used in the present work to desPalabras claves:Density functions (DF), fukui functions, Ionic states DF sets, MO shape functions, Origin shift of a DF set, Quantum SimilarityAutores:Ramón Carbö-D̈orcaFuentes:scopusA new insight on the quantum quantitative structure-properties relationships
Conference ObjectAbstract: The theoretical basis of quantum Quantitative Structure-Properties Relationship (QSPR) is analyzed.Palabras claves:Cramer steroids, Fundamental QQSPR equation, QQSPR algorithms, QQSPR operators, quantum QSPR, Quantum SimilarityAutores:Ramón Carbö-D̈orca, Van Damme S.Fuentes:scopusA quantum similarity discussion about Einstein–Podolsky–Rosen (EPR) paradox in Gaussian enfolded spaces
ArticleAbstract: The Einstein–Podolsky–Rosen discussion about the completeness of quantum mechanics is examined usingPalabras claves:Einstein–Podolsky–Rosen (EPR) paradox, Gaussian enfolded spaces, Gaussian functions, Quantum density functions, Quantum polyhedra, Quantum Similarity, Variance of a quantum polyhedronAutores:Chang J., Ramón Carbö-D̈orcaFuentes:scopusA quantum similarity matrix (QSM) Aufbau procedure
ArticleAbstract: An Aufbau recursive algorithm, leading to the construction of molecular Quantum similarity matricesPalabras claves:Quantum Similarity, Quantum similarity Aufbau condition, Quantum similarity matrices, Quantum similarity matrices Aufbau recursive constructionAutores:Ramón Carbö-D̈orcaFuentes:scopusA study on the centroid vector of a polyhedron
ArticleAbstract: Centroid vectors have been used as translations to shift the origin in vector sets belonging to pre-Palabras claves:Centroid vectors, Gram matrix, Molecular spaces, Origin shifts, Polyhedra in vector spaces, QSPR, Quantum Similarity, Variance indexAutores:R. Carbo Dorca, Ramón Carbö-D̈orcaFuentes:rraaescopusDetermination of unknown molecular properties in molecular spaces
ArticleAbstract: A new algorithm is described to evaluate the values of unknown molecular properties. The whole compuPalabras claves:Evaluation of unknown molecular properties, Molecular gram matrices, Molecular space, Parameter or descriptor space, QSAR, QSPR, quantum QSPR, Quantum Similarity, Similarity matrixAutores:Ramón Carbö-D̈orcaFuentes:scopus