Theoretical studies of simple organic reactions
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Title
Theoretical studies of simple organic reactionsAuthor (s)
Tutor/Supervisor; University.Department
Safont Villarreal, Vicent Sixte; Sancho Llopis, Juan Vicente; Universitat Jaume I. Departament de Química Física i AnalíticaDate
2020-07-24Publisher
Universitat Jaume IAbstract
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. [-]
Description
Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020
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This item appears in the folowing collection(s)
- Grau en Química [265]