Computational Chemistry Faculty

 

Faculty with professional interests in Computational Chemistry

  • Professor R. I. Cukier - Statistical Mechanics and proton transfer reactions, electron transport in liquids.
  • Professor J. F. Harrison - Molecular Quantum Mechanics, Electronic Structure of Atoms, Molecules and Solids.
  • Professor K.L. C. Hunt - Molecular Quantum Mechanics, collision-induced spectroscopy, nonlinear processes, nonequilibrium statistical mechanics, multiple steady-state systems, stochastic simulations, functional path integral methods.
  • Professor P.M. Hunt - Classical, semiclassical, and quantum-mechanical chemical dynamics; scattering theory and energy disposal; nonequilibrium thermodynamics; mathematical methods.
  • Professor J. Jackson - Organic reactive intermediates and materials chemistry.
  • Professor P. Piecuch - New quantum-chemical methods. Applications of ab-initio quantum mechanics to molecular electronic structure, properties, spectroscopy and reaction dynamics. Theory of weak interactions between atoms and molecules.
  • Professor R. Hollingsworth - Chemistry of life processes.
  • Professor L. Kuhn - Computational analysis and design of proteins and their inhibitors.