Machine Learning Force Field Parameters from Ab Initio Data

Machine learning (ML) techniques with the genetic algorithm (GA) have been applied to explore a polarizable force field parameters using only ab initio data from quantum mechanics (QM) calculations of molecular clusters at the MP2/6-31G(d,p), DFMP2(fc)/jul-cc-pVDZ, and DFMP2(fc)/jul-cc-pVTZ levels t...

Disgrifiad llawn

Wedi'i Gadw mewn:
Manylion Llyfryddiaeth
Cyhoeddwyd yn:J Chem Theory Comput
Prif Awduron: Li, Ying, Li, Hui, Pickard, Frank C, Narayanan, Badri, Sen, Fatih, Chan, Maria K. Y., Sankaranarayanan, Subramanian, Brooks, Bernard R., Roux, Benoît
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: 2017
Pynciau:
Article
Mynediad Ar-lein:https://ncbi.nlm.nih.gov/pmc/articles/PMC5931379/
https://ncbi.nlm.nih.gov/pubmed/28800233
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00521
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