Theoretical and Computational Chemistry

We are carrying out research in several areas of dynamics and electronic structure, with a special emphasis on applying quantum mechanics to the treatment of large and complex systems.

  • We are developing new density functionals for applications of Kohn-Sham density functional theory in chemistry and physics.

  • With Laura Gagliardi and her group, we are developing and extending a new form of density functional theory, namely multi-configuration pair-density functional theory, as an improved way to treat systems with strong correlation.

  • We are developing new tools, including new diabatization and state-interaction methods, for simulations involving electronically excited states, and we are applying these methods to photodissociation, photocatalysis, and spectroscopy.

  • New methods are being developed for both generic and system-specific potential functions to make simulations more accurate and more efficient.

  • We are studying structure, magnetism, and catalysis in metal-organic frameworks with a special emphasis on inorganometallic catalysis design and optimization.

  • Dynamics calculations are being carried out for combustion, pressure-dependent reactions, atmospheric reactions important for climate, and collisions in high-enthalpy air. 

Check out our News & Highlights