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Updated: May 5, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Chemical kinetics and mechanisms of complex systems: a perspective on recent theoretical advances
Stephen J Klippenstein1, Vijay S Pande, Donald G Truhlar
1Chemical Sciences and Engineering Division, Argonne National Laboratory , Argonne, Illinois 60439, United States.
Abstract:
This Perspective presents a personal overview of the current status of the theory of chemical kinetics and mechanisms for complex processes. We attempt to assess the status of the field for reactions in the gas phase, at gas-solid interfaces, in liquid solutions, in enzymes, and for protein folding. Some unifying concepts such as potential energy surfaces, free energy, master equations, and reaction coordinates occur in more than one area. We hope this Perspective will be useful for highlighting recent advances and for identifying important areas for future research.
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