Research Group on Theoretical and Computational Chemistry

Description

The group has extensive research experience in the field of Theoretical and Computational Chemistry, as well as in the areas of grid computing and eScience. The research activity of the group has mainly focused on the application of Theoretical and Computational Chemistry techniques to systems of technological interest. The research focuses on the study of the electronic and optical properties of molecular and polymeric materials for use in molecular electronics and energy storage and includes the development of new methodologies for the study of chemical processes. On the more technical side, the group's efforts have also focused on the implementation of Grid technology, for the efficient and productive use and exploitation of computational resources through scientific grid computing and its application to eScience.

Goals CT

The main objective is the application of computational chemistry to systems of technological interest and the development of GRID technologies in eScience.

Research lines

Study of functionalised metal surfaces and nanoparticles for use in technological applications
Application of quantum chemistry techniques to the study of metal surfaces and functionalised nanoparticles for use in technological applications.
Development and application of the diabatic approach to the study of chemical processes
The main responsible of this line is the Honorary Professor of the Universitat de València: Orlando Tapia Olivares. Development and application of the diabatic approach in the study of chemical processes.
Study of the effects of electronic sigma delocalisation on the electronic and optical properties of organogosilanes.
Study of the effects of electronic sigma delocalisation on the electronic and optical properties of organogosilanes using high-precision mechanokinetic techniques.

Management