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Theory and computation play vital roles in contemporary chemical research by guiding and inspiring studies through testable hypotheses while interpreting chemical phenomena based on core scientific principles.
Rice University's Chemistry Department boasts a robust and varied team of theoretical and computational researchers, addressing diverse facets of chemical inquiry. Some theoretical efforts concentrate on pioneering new techniques for electronic structure analysis, particularly for highly correlated systems, and applying quantum mechanical computations to forecast molecular and material properties relevant to energy and environmental applications. Additional research seeks to uncover the molecular foundations of chemical processes in condensed phases, including how solvents influence the self-organization of both natural and artificial molecular structures.