Aims and Objectives: Session 2013-2014. Module CH5517: Advanced Molecular
Inorganic Chemistry. Course Title: Advanced Molecular Modelling in Inorganic ...
School of Chemistry Aims and Objectives: Session 2013-2014 Module CH5517: Advanced Molecular Inorganic Chemistry Course Title:
Advanced Molecular Modelling in Inorganic Chemistry
Duration:
6 hours
Lecturer:
Professor M. Buehl
Aims:
The aim of this section is to provide an overview of modern computational techniques and their application to study reactivities of inorganic molecules. It will be explored how to go beyond qualitative bonding concepts to a more quantitative modelling of thermodynamic and kinetic parameters.
Objectives: 1.
To become familiar with key concepts behind popular computational methods for calculating potential energies, from molecular mechanics to electronic structure calculations.
2.
To appreciate approximations made in computing free energies and solvation effects, which can be crucial for quantitative modelling of chemical processes in solution.
3.
To critically assess applications of these techniques to topical areas of molecular inorganic chemistry, notably in homogeneous catalysis.
