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Updated: Mar 3, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Parametrization of Non-covalent Interactions for Transition State Interrogation Applied to Asymmetric Catalysis
Manuel Orlandi1, Jaime A S Coelho2, Margaret J Hilton1
1Department of Chemistry, University of Utah , 315 South 1400 East, Salt Lake City, Utah 84112, United States.
Abstract:
The use of computed interaction energies and distances as parameters in multivariate correlations is introduced for postulating non-covalent interactions. This new class of descriptors affords multivariate correlations for two diverse catalytic systems with unique non-covalent interactions at the heart of each process. The presented methodology is validated by directly connecting the non-covalent interactions defined through empirical data set analyses to the computationally derived transition states.
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