1 citations · 1 across the 4 of their papers we have counts for
7 papers
Nonadiabatic Forward-Flux Sampling of Rare Molecular Gas-Phase Ammonia Photodissociation
Madlen Maria Reiner, Johannes C. B. Dietschreit, Leticia González +1
Simulating rare events in photochemistry by brute-force surface hopping is computationally prohibitive: most propagated trajectories either remain nonreactive or follow dominant re…
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…
Reweighting free energy profiles between universal machine learning interatomic potentials for fast consensus building
Sauradeep Majumdar, Miguel Steiner, Johannes C. B. Dietschreit +4
Free energy profiles serve as a fundamental bridge between microscopic atomic fluctuations and macroscopic thermodynamic observables. Estimating the free energy profile along a rea…
NATPS: Nonadiabatic Transition Path Sampling Using Time-Reversible MASH Dynamics
Xiran Yang, Madlen Maria Reiner, Brigitta Bachmair +3
Rare nonadiabatic events play a central role in photochemistry but remain difficult to simulate because excited-state dynamics is computationally demanding and often stochastic. He…
Incorporating Long-Range Interactions via the Multipole Expansion into Ground and Excited-State Molecular Simulations
Rhyan Barrett, Johannes C. B. Dietschreit, Julia Westermayr
Simulating long-range interactions remains a significant challenge for molecular machine learning potentials due to the need to accurately capture interactions over large spatial r…
Excited-state nonadiabatic dynamics in explicit solvent using machine learned interatomic potentials
Maximilian X. Tiefenbacher, Brigitta Bachmair, Cheng Giuseppe Chen +4
Excited-state nonadiabatic simulations with quantum mechanics/molecular mechanics (QM/MM) are essential to understand photoinduced processes in explicit environments. However, the…