73 citations · 281 across the 13 of their papers we have counts for
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physics.chem-ph2022★ 12 cited
Long-range Corrected Fragment Molecular Orbital Density-Functional Tight-binding Method for Excited States in Large Molecular Systems
Richard Einsele, Joscha Hoche, Roland Mitric
Herein, we present a new method to efficiently calculate electronically excited states in large molecular assemblies, consisting of hundreds of molecules. For this purpose, we comb…
physics.chem-ph2022★ 4 cited
Quantum-classical Dynamics of Vibration-Induced Autoionization in Molecules
Kevin Issler, Roland Mitric, Jens Petersen
We present a novel method for the simulation of the vibration-induced autoionization dynamics in molecular anions in the framework of the quantum-classical surface hopping approach…
physics.chem-ph2022★ 13 cited
Internal Conversion Rates from the Extended Thawed Gaussian Approximation: Theory and Validation
Michael Wenzel, Roland Mitric
The theoretical prediction of the rates of nonradiative processes in molecules is fundamental to assess their emissive properties. In this context, global harmonic models have been…