Theoretical and Computational Chemistry

Theoretical chemistry utilizes mathematical techniques, and their subsequent numerical and computational implementation, to examine and understand physical and chemical phenomena in a wide range of problems in chemistry.

Research in theoretical and computational chemistry in the department covers a wide variety of topics, some of which include:

  • Laser control using the multi-configuration time-dependent Hartree (MCTDH) technique
  • Excited state molecular dynamics
  • Mixed quantum-classical approaches to modelling linear and multidimensional non-linear spectra of condensed phase systems
  • Development and applications of model core potentials for studying large molecules or those containing heavy elements
  • Quantum mechanical/molecular mechanical (QM/MM) methods for modelling anti-cancer drugs and fluorescent proteins