QUANTUM CHEMISTRY GROUP 

 

                                        Welcome!

This is the web page of the Quantum Chemistry Group of the University of Santiago de Compostela

 

Responsible:

 

 

Biographical sketch: 

 

I graduated in Chemistry (Physical Chemistry) at the University of Santiago de Compostela and got the PhD at the same University with the Thesis “Theoretical and structural study of systems with N-C-O units. Ab initio calculations and molecular mechanics force fields”.

I carried out a postdoc with Prof. Joergensen (1) in the Theoretical Chemistry Group at the University of Aarhus (Denmark). Afther that, I got a position as Associate Professor in the Physical Chemistry Department of the University of Santiago, where now I work as Full Professor.

My research is based on the highly accurate evaluation of molecular and intermolecular properties, a field in which I started a new research line at the Physical Chemistry Department with the Quantum Chemistry group (2). The research is carried out by studying the theory related to the properties of interest, implementing code within the DALTON quantum chemistry program package (3), and applying the code to the study of a considerable number of chemical problems.

Currently, we deal mainly with the study of intermolecular interactions in van der Waals and H-bond complexes.

 

 

REFERENCES

  1. Poul Joergensen

  2. http://www.daltonprogram.org

 

 

Address:

Quantum Chemistry Group.
Department of Physical Chemistry. University of Santiago de Compostela.
E-15782 Santiago de Compostela. Spain.
Phone: +34 981563100 Exts. 14278.
Fax: +34 981595012
email: berta.fernandez_usc.es

 

Research areas:

  • Accurate evaluation of molecular and intermolecular properties.

  • Theoretical models: code implementation and applications.