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Performing Chemical Experiments on the Computer – Past, Present and Future

Prof. Elfi Kraka
Elfi Kraka
Chemistry Building, Room 400
Departmental Colloquium
Mulliken Lecture

The Computational and Theoretical Chemistry Group (CATCO) at Southern Methodist University (SMU) is devoted to the development and coding of quantum chemical methods and their application to pending chemical problems. A potpourri of research topics will be presented including: i) The elucidation of chemical bonding and weak chemical interactions with the Local Vibrational Mode Theory ranging from catalyst and materials design to structural biology; ii) The atomistic solution of the puzzle why warm water freezes faster than cold water; iii) The description of enzyme reactions at the atomistic level utilizing the Unified Reaction Valley Approach (URVA); and iv) The combined URVA and Quantum Theory of Atoms in Molecules (QTAIM) description of chemical reactions. The lecture will close with some remarks on the future research directions of CATCO.

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Assistant to the Department Head: Donna Spotts, 706-542-1919 

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Head of Chemistry: Prof. Jason Locklin