Research Areas
Development of Electronic Structure Methods
The thrust of our activities is on developing density-functional methods and ab initio techniques for electronic structure calculations.
Representative publications:- Noninteracting v-representable subspaces of orbitals in the Kohn–Sham method, V. N. Staroverov, J. Phys. Chem. Lett. 2022, 13, 6839.
- Complete-active-space extended Koopmans theorem method, E. R. Davidson, J. V. Ortiz, and V. N. Staroverov, J. Chem. Phys. 2021, 155, 051102.
- Visualizing atomic sizes and molecular shapes with the classical turning surface of the Kohn–Sham potential, E. Ospadov, J. Tao, V. N. Staroverov, and J. P. Perdew, Proc. Natl. Acad. Sci. U.S.A. 2018, 115, E11578.
Computational Quantum Chemistry
Research topics include elucidation the mechanisms of chemical reactions, structure and properties of fluorescent compounds, astrochemistry, and chemical bonding in compounds under high pressure.
Representative publications:- Pressure-induced polymorphic transformations of ethylenediamine bisborane, R. Guan, P. Wang, Y. Song, and V. N. Staroverov, J. Phys. Chem. C 2021, 125, 18614.
- Cationic boron formazanate dyes, R. R. Maar, B. D. Katzman, P. D. Boyle, V. N. Staroverov, and J. B. Gilroy, Angew. Chem. Int. Ed. 2021, 60, 5152.
- Searching for stable fullerenes in space with computational chemistry, A. Candian, M. Gomes Rachid, H. MacIsaac, V. N. Staroverov, E. Peeters, and J. Cami, Mon. Notices Royal Astron. Soc. 2019, 485, 1137.