General interests of the group are understanding the electronic structure of materials using density functional theory. The group works on software development, theory, and applications. Current interests include charge transfer excitations in donor acceptor complexes (organic photovolatics), linear and non linear polarizabilities of molecules.
JPCA Supplementary Cover: Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants
General interests of the group are understanding the electronic structure of materials using density functional theory. The group works on software development, theory, and applications. Current interests include charge transfer excitations in donor acceptor complexes (organic photovolatics), linear and non linear polarizabilities of molecules.
Study of water polarizability (article published on J. Chem. Phys.)
General interests of the group are understanding the electronic structure of materials using density functional theory. The group works on software development, theory, and applications. Current interests include charge transfer excitations in donor acceptor complexes (organic photovolatics), linear and non linear polarizabilities of molecules.
Our LSIC project is on the US Dept. of Energy science highlights
General interests of the group are understanding the electronic structure of materials using density functional theory. The group works on software development, theory, and applications. Current interests include charge transfer excitations in donor acceptor complexes (organic photovolatics), linear and non linear polarizabilities of molecules.
Electronic structure research group team
General interests of the group are understanding the electronic structure of materials using density functional theory. The group works on software development, theory, and applications. Current interests include charge transfer excitations in donor acceptor complexes (organic photovolatics), linear and non linear polarizabilities of molecules.
Electronic structure research team (2020)
General interests of the group are understanding the electronic structure of materials using density functional theory. The group works on software development, theory, and applications. Current interests include charge transfer excitations in donor acceptor complexes (organic photovolatics), linear and non linear polarizabilities of molecules.
Water cluster anions: assessing the effect of self-interaction errors in negatively charged water molecules. Journal cover.
General interests of the group are understanding the electronic structure of materials using density functional theory. The group works on software development, theory, and applications. Current interests include charge transfer excitations in donor acceptor complexes (organic photovolatics), linear and non linear polarizabilities of molecules.
Multi-chromophoric organic heptad antenna
General interests of the group are understanding the electronic structure of materials using density functional theory. The group works on software development, theory, and applications. Current interests include charge transfer excitations in donor acceptor complexes (organic photovolatics), linear and non linear polarizabilities of molecules.
Fermi-Löwdin orbital self-interaction correction (FLOSIC) center. One of several Computational Chemical Sciences Centers funded by the US Department of Energy.
General interests of the group are understanding the electronic structure of materials using density functional theory. The group works on software development, theory, and applications. Current interests include charge transfer excitations in donor acceptor complexes (organic photovolatics), linear and non linear polarizabilities of molecules.
Local self-interaction correction: the modification to PZSIC to improve the performance of SIC calculations. JCP Editors’ Choice 2019.
https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c10354