Browsing Departament de Química by Author "Universitat de Girona. Institut de Química Computacional"

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Analysis of chemical bonding and aromaticity from electronic delocalization descriptors

Feixas Geronès, Ferran (Date of defense: 2011-02-04)

Interactions between electrons determine the structure and properties of matter from molecules to solids. Therefore, the understanding of the electronic structure of molecules will enable us to extract relevant chemical ...

Desenvolupament, implementació i aplicació de nova metodologia pel càlcul de la contribució vibracional a les propietats elèctriques: contribucions de relaxació nuclear i curvatura

Luis Luis, Josep Maria (Date of defense: 1999-06-28)

The vibrational contribution to nonlinear optics (NLO) properties is the mean goal of study of this Thesis. The vibrational contribution can be split in the nuclear relaxation contribution and the curvature contribution. ...

Modelling of potential energy surfaces for photochemistry: conical intersections and application to optical control

Ruiz-Barragán, Sergi (Date of defense: 2014-09-19)

Conical Intersections (CI) are points in Potential Energy Surfaces (PES) of two or more states that have the same energy. They are fundamental to understand photo-chemical processes. These points are not isolated points, ...