2 papers
physics.chem-ph2023
Quantum Dynamics of Photoactive Transition Metal Complexes. A Case Study of Model Reduction
Olga Bokareva, Oliver Kühn
Transition metal complexes for photochemical applications often feature a high density of electron-vibrational states characterized by nonadiabatic and spin-orbit couplings. Overal…
physics.chem-ph2016
Optimized long-range corrected density functionals for electronic and optical properties of bare and ligated CdSe quantum dots
O. S. Bokareva, M. F. Shibl, M. J. Al-Marri +2
The reliable prediction of optical and fundamental gaps of finite size systems using density functional theory requires to account for the potential self-interaction error, which i…