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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: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