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Theoretical and computational chemistry are essential components of contemporary chemical research. At UCR, computational chemistry spans from precise ab initio quantum chemistry analyses of molecules, surfaces, and molecular crystals to molecular dynamics simulations examining host-guest interactions and large-scale biomolecular systems with tens of thousands of atoms. Scientists employ computational methods to analyze experimental data, uncover atomic-level mechanisms in chemical and biological processes, and generate predictive insights that shape future investigations. While existing theoretical models and software sometimes meet these needs, researchers frequently must innovate new conceptual approaches, algorithms, and computational tools to tackle emerging challenges.
Beyond dedicated theoretical chemistry research teams, numerous experimental groups within our department also heavily incorporate computational chemistry techniques.