Search

3 results in Keywords: kinetic monte carlo

Hydrogen diffusion on Ni(100): A Combined Machine-Learning, Ring Polymer Molecular Dynamics, and Kinetic Monte Carlo Study

Julien Steffen, Amin Alibakhshi

Version 2 posted 20 September 2024

594

Downloads

Migration of Zeolite-Encapsulated Pt and Au Under Reducing Atmospheres

Dianwei Hou, Christopher Heard

Version 2 posted 09 August 2021

580

Downloads

Theoretical and Computational Chemistry

Temperature Extrapolation of Molecular Dynamics Simulations of Complex Chemistry to Microsecond Timescales using Kinetic Models: Applications to Hydrocarbon Pyrolysis

Vincent Dufour-Decieux, Brandi Ransom, Rodrigo Freitas, Jose Blanchet, Evan Reed

Version 1 posted 15 March 2022

317

Downloads