Quantum Chemistry

For queries about this topic, contact Chris-Kriton Skylaris.

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Projects

Computational chemistry study on the interaction mechanism of imidazolium based ionic liquid lubricants with metal surface

Ugur Mart (Investigator)

We propose a fundamental research to investigate the interaction mechanism of ionic liquids (ILs) with metal surfaces, molecular structure and organization on the surface along with chemical reactions using computational chemistry methods at molecular level.

Hybrid quantum and classical free energy methods in computational drug optimisation

Jonathan Essex, Chris-Kriton Skylaris (Investigators), Christopher Cave-Ayland

This work is based around the application of thermodynamics and quantum mechanics to the field of computational drug design and optimisation. Through the application of these theories the calculation of the physical properties of drug-like molecules is possible and hence some predictive power for their pharmaceutical activity in vivo can be obtained.

People

Jonathan Essex
Professor, Chemistry (FNES)

Denis Kramer
Lecturer, Engineering Sciences (FEE)

Chris-Kriton Skylaris
Lecturer, Chemistry (FNES)

Ugur Mart
Research Fellow, Engineering Sciences (FEE)

Christopher Cave-Ayland
Postgraduate Research Student, Electronics and Computer Science (FPAS)

Lyuboslav Petrov
Postgraduate Research Student, Electronics and Computer Science (FPAS)

Petrina Butler
Administrative Staff, Research and Innovation Services