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 recent publications:

• Are exact exchange-correlation potentials continuous at atomic nuclei in molecules? C. C. Moore and V. N. Staroverov, J. Chem. Theory Comput. 2024, 20, published online.

• Analytic construction of one-electron reduced density matrices from electron densities within finite basis sets, G. N. Sizov and V. N. Staroverov, J. Chem. Theory Comput. 2024, 20, 5157.

• Exchange energies and density functionals for systems of fermions of arbitrary spin, I. P. Bosko and V. N. Staroverov, Phys. Rev. A 2023, 108, 052803.

• Noninteracting v-representable subspaces of orbitals in the Kohn–Sham method, V. N. Staroverov, J. Phys. Chem. Lett. 2022, 13, 6839.

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:

• Using density functional theory for testing the robustness of mobile-proton molecular dynamics simulations on electrosprayed ions: Structural implications for gaseous proteins, C. C. Moore, V. N. Staroverov, and L. Konermann, J. Phys. Chem. B 2023, 127, 4061.

• 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.