Contribución al estudio teórico de la influencia del disolvente sobre transiciones electrónicas y estados excitados en disolución empleando el método ASEP/MD
The ASEP/MD method (Averaged Solvent Electrostatic Potential from Molecular Dynamics) was extended to the study of photochemical properties of systems in condesed phase. Methods to calculate free energy differences related with electronic transitions and crossing points between potential energy surf...
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| Formato: | text (thesis) |
| Lenguaje: | spa |
| Publicado: |
Universidad de Extremadura (España)
2006
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| Acceso en línea: | https://dialnet.unirioja.es/servlet/oaites?codigo=18505 |
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| Sumario: | The ASEP/MD method (Averaged Solvent Electrostatic Potential from Molecular
Dynamics) was extended to the study of photochemical properties of systems in condesed
phase. Methods to calculate free energy differences related with electronic transitions and
crossing points between potential energy surfaces in condensed phase were developed. |
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