Generalized Temporal Acceleration Scheme for Kinetic Monte Carlo

Feb 14, 2017 - ABSTRACT: A novel algorithm is presented that achieves temporal acceleration during kinetic Monte Carlo (KMC) simulations of surface ...
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Article

Generalized Temporal Acceleration Scheme for Kinetic Monte Carlo Simulations of Surface Catalytic Processes by Scaling the Rates of Fast Reactions Eric Christopher Dybeck, Craig Patrick Plaisance, and Matthew Neurock J. Chem. Theory Comput., Just Accepted Manuscript • DOI: 10.1021/acs.jctc.6b00859 • Publication Date (Web): 14 Feb 2017 Downloaded from http://pubs.acs.org on March 2, 2017

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Journal of Chemical Theory and Computation is published by the American Chemical Society. 1155 Sixteenth Street N.W., Washington, DC 20036 Published by American Chemical Society. Copyright © American Chemical Society. However, no copyright claim is made to original U.S. Government works, or works produced by employees of any Commonwealth realm Crown government in the course of their duties.

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