Theoretical and Computational Chemistry

This track emphasizes the development of new theoretical methods and simulation approaches for application to current chemistry and biochemistry problems. Over the past decade, theoretical chemistry and computational chemistry have undergone a revolution triggered by the advent of new theories/algorithms and high-performance supercomputers, making possible the study of increasingly large and complex systems. Current research at UCSD covers a broad range of topics that include quantum-mechanical methodologies for energy and electron transport, non-equilibrium statistical mechanics, theoretical and computational approaches for biomolecular simulations, drug discovery, protein-protein interaction networks, carbon capture and hydrogen storage in porous materials, theoretical geochemistry, computational modeling of heterogeneous chemistry relevant to climate and the environment, electronic structure calculations of organic, inorganic and organometallic complexes, and magnetic and transport properties of metal-organic frameworks.