2026 · Publication 75
A. Bovill, A. Abou Taka, H. Harb, H. P. Hratchian, “Excitation/relaxation analysis of electronic transitions using difference density natural orbitals”, J. Chem. Theory Comput. 22, 930–939 (2026).
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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
2025 · Publication 74
C. D. Huizenga, S. Vaish, C. Dwyer, A. Abou Taka, A. Bovill, L. M. Thompson, H. P. Hratchian, C. C. Jarrold, “Exploring anomalous photoelectron angular distributions in the photoelectron spectra of Gd3O3– : Study of Gd3O2– and Gd3O3– using photoelectron spectroscopy and density functional theory calculations”, J. Phys. Chem. A 129, 11607–11623 (2025).
Read paper (publication 74)2025 · Publication 73
A. V. Marenich, E. N. Brothers, H. P. Hratchian, M. J. Frisch, “Generalized internal coordinates for creative exploration of interatomic geometries”, J. Chem. Theory Comput. 21, 10930–10944 (2025).
Read paper (publication 73)2025 · Publication 72
V. Rishi, A. Abou Taka, H. P. Hratchian, L. M. McCaslin, “Quantifying design principles for light-emitting materials with inverted singlet-triplet energy gaps”, J. Phys. Chem. Lett. 16, 5213–5220 (2025).
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