292 citations · 1.1k across the 20 of their papers we have counts for
17 papers · 1 filter
The Entropic Barrier around the Conical Intersection Seam
Johannes C. B. Dietschreit, Sebastian Mai, Leticia González
Conical intersections (CIs) are seen as the main mediators of nonadiabatic transitions; yet, mixed quantum-classical (MQC) simulations that treat nuclei as classical point particle…
Nonadiabatic forward flux sampling for excited-state rare events
Madlen Maria Reiner, Brigitta Bachmair, Maximilian Xaver Tiefenbacher +4
We present a rare event sampling scheme applicable to coupled electronic excited states. In particular, we extend the forward flux sampling (FFS) method for rare event sampling to…
A singlet and triplet excited-state dynamics study of the keto and enol tautomers of cytosine
Sebastian Mai, Philipp Marquetand, Martin Richter +2
The photoinduced excited-state dynamics of the keto and enol forms of cytosine is investigated using ab initio surface hopping in order to understand the outcome of molecular beam…
Surface Hopping Dynamics Including Intersystem Crossing using the Algebraic Diagrammatic Construction Method
Sebastian Mai, Felix Plasser, Mathias Pabst +3
We report an implementation for employing the algebraic diagrammatic construction to second order [ADC(2)] ab initio electronic structure level of theory in nonadiabatic dynamics s…
Internal conversion and intersystem crossing pathways in UV excited, isolated uracils and their implications in prebiotic chemistry
Hui Yu, Jose A. Sanchez-Rodriguez, Marvin Pollum +5
The photodynamic properties of molecules determine their ability to survive in harsh radiation environments. As such, the photostability of heterocyclic aromatic compounds to elect…
Ab Initio Molecular Dynamics Relaxation and Intersystem Crossing Mechanisms of 5-Azacytosine
Antonio Carlos Borin, Sebastian Mai, Philipp Marquetand +1
The gas phase relaxation dynamics of photoexcited 5-azacytosine has been investigated by means of SHARC (surface-hopping including arbitrary couplings) molecular dynamics, based on…