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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, Aurora Pribram-Jones, Liang Shi, and David Strubbe. We are also part of the Center for Chemical Computation and Theory (ccCAT).

Recent Publications
J. L. Mason, H. Harb, A. Abou Taka, C. D. Huizenga, H. Corzo, H. P. Hratchian, and C. C. Jarrold, “New Photoelectron–Valence Electron Interactions Evident in the Photoelectron Spectrum of Gd2O ”, J. Phys. Chem. A 125, 9892–9903 (2021). [DOI: 10.1021/acs.jpca.1c07818]

J. D. Galloway, C. Sarabia, J. C. Fettinger, H. P. Hratchian, and R. D. Baxter, "Versatile new reagent for nitrosation under mild conditions", Org. Lett. 23, 3253-3258 (2021). [DOI: 10.1063/5.0040454]

H. Harb and H. P. Hratchian, "ΔSCF Dyson orbitals and pole strengths from natural ionization orbitals", J. Chem. Phys. 154, 084104 (2021). [DOI: 10.1063/5.0040454]