Chemically Accurate Vibrational Free Energies of Adsorption from Density Functional Theory Molecular Dynamics: Alkanes in Zeolites
Author:
Affiliation:
1. Institut für Chemie, Humboldt-Universität, Unter den Linden 6, 10117 Berlin, Germany
2. Institute for Molecules and Materials, Radboud University, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands
Funder
Deutsche Forschungsgemeinschaft
Verband der Chemischen Industrie
Alexander von Humboldt-Stiftung
Gauss Centre for Supercomputing
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00519
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5. Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods
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