Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials-Reference-Cited by-同舟云学术

Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials

Published:2021-06-08 Issue:7 Volume:17 Page:4465-4476
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Xu Jiayan¹,Cao Xiao-Ming²^ORCID,Hu P.¹^ORCID

Affiliation:

1. School of Chemistry and Chemical Engineering, Queen’s University Belfast, Belfast BT9 5AG, U.K.

2. Key Laboratory for Advanced Materials, Centre for Computational Chemistry and Research Institute of Industrial Catalysis, School of Chemistry and Molecular Engineering, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, P. R. China

Funder

China Scholarship Council

Queen's University Belfast

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00261

Reference80 articles.

1. Active learning across intermetallics to guide discovery of electrocatalysts for CO2 reduction and H2 evolution

2. Accelerated discovery of CO2 electrocatalysts using active machine learning