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Browsing Institut de Química Computacional (fins al 2013) by Author "Universitat de Girona. Departament de Química"

Now showing items 1-4 of 4

    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. ...

    Mechanism of action of cyclic antimicrobial peptides 

    Díaz i Cirac, Anna (Date of defense: 2011-07-01)

    This PhD thesis is the result of the combination of experimental and computational techniques with the aim of understanding the mechanism of action of de novo cyclic decapeptides with high antimicrobial activity. By ...

    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, ...