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kinetic monte carlo

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3 results in Keywords: kinetic monte carlo

Migration of Zeolite-Encapsulated Pt and Au Under Reducing Atmospheres

Dianwei Hou, Christopher Heard

Version 2 posted 09 August 2021

669

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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

366

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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

703

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