50 citations · 167 across the 7 of their papers we have counts for
7 papers
Long Lived Electronic Coherences in Molecular Wave Packets Probed with Pulse Shape Spectroscopy
Brian Kaufman, Philipp Marquetand, Tamas Rozgonyi +1
We explore long lived electronic coherences in molecules using shaped ultrafast laser pulses to launch and probe entangled nuclear-electronic wave packets. We find that under certa…
Transferability of atomic energies from alchemical decomposition
Michael J. Sahre, Guido Falk von Rudorff, Philipp Marquetand +1
We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways thro…
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…
BuRNN: Buffer Region Neural Network Approach for Polarizable-Embedding Neural Network / Molecular Mechanics Simulations
Bettina Lier, Peter Poliak, Philipp Marquetand +2
Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have advanced the field of computational chemistry tremendously. However, they require the partitioning of a system…
Strong Field Molecular Ionization in the Impulsive Limit: Freezing Vibrations with Short Pulses
Péter Sándor, Vincent Tagliamonti, Arthur Zhao +4
We study strong-field molecular ionization as a function of pulse duration. Experimental measurements of the photoelectron yield for a number of molecules reveal competition betwee…
Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods
Sebastian Mai, Thomas Müller, Felix Plasser +3
An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the CO…