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Cover Image, Volume 40, Issue 23
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25435
Subject(s) - cover (algebra) , computer science , citation , volume (thermodynamics) , reaxff , image (mathematics) , set (abstract data type) , information retrieval , artificial intelligence , world wide web , chemistry , computational chemistry , thermodynamics , engineering , physics , programming language , interatomic potential , molecular dynamics , mechanical engineering
On page 2000, Hiroya Nakata and Shandan Bai developed a new way to optimize the ReaxFF parameters based on the machine learning technique. The optimized ReaxFF parameter set is applied to perform the Chemical Vapor Depostion (CVD) to demonstrate the feasibility of the parameter optimization approach. (DOI: 10.1002/jcc.25841 )