Mostrando 3 resultados de: 3
Filtros aplicados
Subtipo de publicación
Article(3)
Área de conocimiento
Química teórica(2)
Mecánica cuántica(1)
Química orgánica(1)
Relación cuantitativa estructura-actividad(1)
Origen
scopus(3)
Geometric 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