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Lennard-Jones Centre
- Professor of Molecular Modelling, Department of Engineering
About
- BA (MA) Cantab, 1994
- PhD, MIT, 2001
Research
- Atomistic and first principles (ab initio) electronic structure simulation: density functional theory, quantum chemistry
- Molecular dynamics: multi-scale modelling, QM/MM
- Bayesian inference: reconstructing potential energy surfaces and free energy surfaces from noisy MD data
- Force field development: creating first principles interatomic potentials directly from quantum mechanical data
- Sampling, free energy calculations: global configurational sampling, adaptive exploration of phase space
