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Theoretical and Computational Chemistry

Cisplatin bound to DNA, optimised using hybrid QM/MM methods

Cisplatin bound to DNA, optimised using hybrid QM/MM methods

Research in theoretical and computational chemistry at Cardiff spans a wide range of activities, including the design of new theories, approximations and computational methods, the computer implementation of such methods, and their application to a wide variety of chemical problems.

Members of the research group interact closely with a number of experimental groups, and have wider collaborations within Cardiff, nationally and internationally. Current research topics include:

MO wavefunctions for the helium atom

MO wavefunctions for the helium atom

  • first-principles simulations of protonated water clusters
  • Monte-Carlo and Molecular Dynamics simulations for the calculation of reaction rates for condensed phase transformations
  • computational methods for first-principles molecular electronic structure calculations
  • application of accurate electronic structure methodology to π-stacking and hydrogen bonding in DNA
  • electronic structure calculations on the adsorption and reaction of molecules at catalyst surfaces
  • development of force fields for condensed-phase simulations
  • high-performance computing and the design of chemical software for parallel computers
  • structure, bonding and reactivity in main-group, organometallic and organic chemistry
  • modelling of solvation and transport properties of pharmaceutical compounds 

Research Group Lead

Research Group Members




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