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About Us

Our group applies and develops theoretical and computational approaches to explore exciting questions in transition metal chemistry and materials science. Of particular interest is developing efficient electronic structure and potential energy surface exploration models that will allow us to understand the interplay of electronic structure and dynamics in dictating the reactivity and efficacy of transition metal catalysts. With such information in hand, a central objective is the evolution of rationale design protocols for future catalysts.

Our group is one of six theory/computational chemistry labs at UC Merced. Visit our colleagues Mike Colvin, Christine Isborn, Henrik Larsson, Aurora Pribram-Jones, Liang Shi, and David Strubbe. We are also part of the Center for Chemical Computation and Theory (ccCAT).

Recent Publications
H. P. Hratchian, A. Karton, N. J. Mayhall, “Tribute to Krishnan Raghavachari”, J. Phys. Chem. A 13, 2523-2325 (2024). [DOI: 10.1021/acs.jpca.4c01320]

A. Y. Zamani, H. P. Hratchian, “∆-based composite models for calculating x-ray absorption and emission energies”, J. Chem. Phys. 159, 224109 (2023). [DOI: 10.1063/5.0178052]

A. Abou Taka, H. H. Corzo, A. Pribram-Jones, and H. P. Hratchian, “Good Vibrations: Calculating Excited State Frequencies Using Ground State Self-Consistent Field Models”, J. Chem. Theory Comput. 18, 7286–7297 (2022). [DOI: 10.1021/acs.jctc.2c00672]

J. M. Herbert, M. Head-Gordon, H. P. Hratchian, T. Head-Gordon, R. Amaro, A. Aspuru-Guzik, R. Hoffmann, C. Parish, C. M. Payne, and T. Van Voorhis, “Words Matter: On the Debate over Free Speech, Inclusivity, and Academic Excellence”, J. Phys. Chem. Lett. 13, 7100–7104 (2022). Guest Commentary [DOI: 10.1021/acs.jpclett.2c02242]

A. Y. Zamani, H. P. Hratchian, “Assessing the performance of ∆SCF and the diagonal second-order self-energy approximation for calculating vertical core excitation energies”, J. Chem. Phys. 157, 084115 (2022). [DOI: 10.1063/5.0100638]