Molecular Simulations

Computer-based simulations are often critical for interpretation of our experimental data.

We frequently use standard ab initio electronic structure software packages, such as GAUSSIAN, to predict the structures and other properties of molecules.

In addition, for dealing with ‘floppy’ systems we also exploit molecular dynamics techniques, particularly the Car-Parrinello procedure.

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Department of Chemistry
University of Leicester
Leicester, LE1 7RH, UK


Tel: [+44] (0)116 252 2100

Fax: [+44] (0)116 252 3789

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