Mostrando 5 resultados de: 5
Publisher
Theoretical Chemistry Accounts(2)
Afinidad(1)
Croatica Chemica Acta(1)
International Journal of Quantum Chemistry(1)
Área de conocimiento
Química teórica(3)
Mecánica cuántica(2)
Química orgánica(2)
Relación cuantitativa estructura-actividad(1)
Origen
scopus(5)
A 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: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:scopusGeometric and electronic similarities between transition structures for electrocyclizations and sigmatropic hydrogen shifts
ArticleAbstract: This paper reports new theoretical evidence that supports previous proposals concerning the similariPalabras claves:Molecular similarity, Multicenter bonding, Pericyclic reactions, Transition statesAutores:Bultinck P., Ponec R., Ramón Carbö-D̈orca, Tantillo D., Van Damme S.Fuentes:scopusRiemann spaces, molecular density function semispaces, quantum similarity measures and quantum quantitative structure-properties relationships (QQSPR)
ArticleAbstract: The computational behavior of the molecular properties estimation by means of the fundamental quantuPalabras claves:Density Riemann 3D spaces, quantum QSPR, Quantum Similarity, Similarity matricesAutores:Ramón Carbö-D̈orca, Van Damme S.Fuentes:scopusSolutions to the Quantum QSPR problem in molecular spaces
ArticleAbstract: The molecular quantum similarity framework is used to present a new set of Quantum Quantitative StruPalabras claves:Fundamental QQSPR equation, Molecular density functions, Quantum mechanical expectation values, quantum QSPR, Quantum similarity measures, Reciprocal density spacesAutores:Ramón Carbö-D̈orca, Van Damme S.Fuentes:scopus