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Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials.
Xu, Jiayan; Cao, Xiao-Ming; Hu, P.
Affiliation
  • Xu J; School of Chemistry and Chemical Engineering, Queen's University Belfast, Belfast BT9 5AG, U.K.
  • Cao XM; 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.
  • Hu P; School of Chemistry and Chemical Engineering, Queen's University Belfast, Belfast BT9 5AG, U.K.
J Chem Theory Comput ; 17(7): 4465-4476, 2021 Jul 13.
Article in En | MEDLINE | ID: mdl-34100605
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Full text: 1 Collection: 01-internacional Database: MEDLINE Type of study: Prognostic_studies Language: En Journal: J Chem Theory Comput Year: 2021 Document type: Article Affiliation country: Country of publication:
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Full text: 1 Collection: 01-internacional Database: MEDLINE Type of study: Prognostic_studies Language: En Journal: J Chem Theory Comput Year: 2021 Document type: Article Affiliation country: Country of publication: