39 citations · 39 across the 3 of their papers we have counts for
5 papers · 1 filter
Quantum Dynamical and isotopic effects for Hydrogen isotopes scattering at W(110) surface
Raúl Bombín, Oihana Galparsoro, Daniel Peláez +3
We investigate the scattering of hydrogen isotopes at the W(110) surface using both classical and quantum dynamics approaches to elucidate the role of quantum effects in this syste…
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Léon E. Cigrang, Basile F. E. Curchod, Rebecca A. Ingle +42
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a spe…
Full Quantum dynamics study for H atom scattering from graphene
Lei Shi, Markus Schröder, Hans-Dieter Meyer +6
This study deals with the understanding of hydrogen atom scattering from graphene, a process critical for exploring C-H bond formation and energy transfer during the atom surface c…
AutoMeKin2021: An open-source program for automated reaction discovery
Emilio Martínez-Núñez, George L. Barnes, David R. Glowacki +8
AutoMeKin2021 is an updated version of tsscds2018, a program for the automated discovery of reaction mechanisms (J. Comput. Chem. 2018, 39, 1922-1930). This release features a numb…
Accuracy of Potfit-based potential representations and its impact on the performance of (ML-)MCTDH
Frank Otto, Ying-Chih Chiang, Daniel Peláez
Quantum molecular dynamics simulations with MCTDH or ML-MCTDH perform best if the potential energy surface (PES) has a sum-of-products (SOP) or multi-layer operator (MLOp) structur…