Theoretical studies of simple organic reactions
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Título
Theoretical studies of simple organic reactionsAutoría
Tutor/Supervisor; Universidad.Departamento
Safont Villarreal, Vicent Sixte; Sancho Llopis, Juan Vicente; Universitat Jaume I. Departament de Química Física i AnalíticaFecha de publicación
2020-07-24Editor
Universitat Jaume IResumen
Computational chemistry is a tool that makes possible the resolution of chemical
problems by means of the use of chemistry, mathematical calculations, and efficient
computer programs based on the molecular theory ... [+]
Computational chemistry is a tool that makes possible the resolution of chemical
problems by means of the use of chemistry, mathematical calculations, and efficient
computer programs based on the molecular theory of quantum mechanics.
Quantum chemistry applies the Schrödinger equation to study the behavior of a system
consisting of quantum particles subjected to a potential over the time, using the wave
function. In this way, we can use the Schrödinger equation to analyze chemical reactions.
The Gaussian 09 software package has been the tool used to do the calculations to perform
this research work on the study of simple organic reactions. [-]
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Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020
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