44 citations · 78 across the 7 of their papers we have counts for
4 papers · 1 filter
CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response
Jan Wilhelm, Anna-Sophia Hehn, Hossam Elgabarty +39
One of the distinguishing aspects of CP2K is its seamless integration of diverse structural and transition-state optimization techniques with advanced sampling approaches including…
Impact of dynamic electrostatic disorder on hole mobility in rubrene: a nonadiabatic molecular dynamics investigation
Jan Elsner, Samuele Giannini, Jochen Blumberger
High-mobility organic molecular crystals such as rubrene are important materials for organic electronics, yet a quantitatively predictive description of their charge transport prop…
Polaron Transport in TiO from Machine Learning Molecular Dynamics
Christian S. Ahart, Denan Li, Jochen Blumberger +1
Transition metal oxides have attracted much attention as photo(electrochemical)-catalysts but practical applications are typically hampered by their low and anisotropic charge mobi…
Cavity-modified exciton-exciton annihilation in disordered molecular systems
I. Sokolovskii, B. S. Humphries, J. Blumberger +1
Recent experiments have shown contradictory effects of strong light-matter coupling on exciton-exciton annihilation (EEA) in organic molecular systems. In this work, we perform num…