84 citations · 100 across the 5 of their papers we have counts for
5 papers
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…
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…
Tuning Range-Separated Density Functional Theory for Photocatalytic Water Splitting Systems
Olga S. Bokareva, Gilbert Grell, Sergey I. Bokarev +1
We discuss the system-specific optimization of long-range separated density functional theory (DFT) for the prediction of electronic properties relevant for a photocatalytic cycle…
Quantum chemical study of the electronic properties of an Iridium-based photosensitizer bound to medium-sized silver clusters
Olga S. Bokareva, Oliver Kühn
The equilibrium structures and electronic excitation spectra of the Ir(III) photosensitizer Ir(ppy)(bpy)] bound to medium-sized silver clusters Ag (19, 20) are inve…
DFT-D Investigation of the Interaction Between Ir(III) Based Photosensitizers and Small Silver Clusters Ag (=2-20, 92)
Olga S. Bokareva, Oliver Kühn
A dispersion-corrected density functional theory study of the photosensitizer [Ir(ppy)(bpy)] and its derivatives bound to silver clusters Ag (=2-20, 92) is performed…