A Multiple Filter Based Neural Network Approach to the Extrapolation of Adsorption Energies on Metal Surfaces for Catalysis Applications-Reference-Cited by-同舟云学术

A Multiple Filter Based Neural Network Approach to the Extrapolation of Adsorption Energies on Metal Surfaces for Catalysis Applications

Published:2020-01-21 Issue:2 Volume:16 Page:1105-1114
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Chowdhury Asif J.,Yang Wenqiang,Abdelfatah Kareem E.,Zare Mehdi,Heyden Andreas^ORCID,Terejanu Gabriel A.¹

Affiliation:

1. Department of Computer Science, University of North Carolina at Charlotte, Charlotte, North Carolina 28223, United States

Funder

Basic Energy Sciences

Office of Integrative Activities

Division of Chemical, Bioengineering, Environmental, and Transport Systems

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00986

Reference38 articles.

1. Nørskov, J. K.; Studt, F.; Abild-Pedersen, F.; Bligaard, T. Fundamental Concepts in Heterogeneous Catalysis; John Wiley and Sons: Hoboken, NJ, 2014; Chapter 2, pp 17–19.

2. The role of computational results databases in accelerating the discovery of catalysts

3. Density functional theory in surface chemistry and catalysis

4. Linear scaling relationships and volcano plots in homogeneous catalysis – revisiting the Suzuki reaction

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