Quantum Chemical Prediction of Reaction Pathways and Rate Constants for Dissociative Adsorption of COx and NOx on the Graphite (0001) Surface
Author:
Affiliation:
1. Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp0642037
Reference56 articles.
1. Water Clusters on Graphite: Methodology for Quantum Chemical A Priori Prediction of Reaction Rate Constants
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3. IMOMM: A new integratedab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states
4. Experimental and Theoretical Studies of the Unimolecular Decomposition of Nitrosobenzene: High-Pressure Rate Constants and the C−N Bond Strength
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