CAREER: Theoretical Investigations of Chemical Processes in Bulk Crystals and on Surfaces

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Mark Tuckerman is supported by a CAREER award from the Theoretical and Computational Chemistry Program to study hydrogen bonding and proton transfer in strong acid/base hydrates and gas hydrate crystals using ab initio molecular dynamics and path integral molecular dynamics. He will also use density functional theoretical methods to study the surface chemistry involved in dehydration and Diels-Alders reactions of hydrocarbons on semiconductor surfaces. Tuckerman's teaching plan involves an integration of his research and interdisciplinary background into the curricula of graduate statistical mechanics and undergraduate freshman chemistry courses. Graphic visualization of computer simulations will be used at the undergraduate level. Graduate students will be taught simulations and apply the techniques to realistic problems.Although most technologically important chemical processes occur in condensed phases, often with the use of a heterogeneous catalyst, little is known about the detailed molecular nature of these processes. Only recently have modern theoretical methods been applied to the microscopic details of chemical reactions in condensed phases. Tuckerman's research program is designed to use modern ab initio computational approaches, employing massively parallel computers, to study such processes thus deepening our theoretical understanding of the molecular details of such systems.