典型文献
Theoretical Description of Water from Single-Molecule to Condensed Phase:Recent Progress on Potential Energy Surfaces and Molecular Dynamics
文献摘要：
In this work,we review recent progress on the view of potential energy surfaces and molecular dynamics study of water and its related reactions in the last decade or so.Some important gas-phase reactions of wa-ter with radicals,chemisorbed dissociative dynamics of water on solid surfaces,and statistical mechanics and vibrational spec-trum simulations of water from clusters to the condensed phase have been intro-duced.The recently developed machine learning techniques,such as the neural networks in a combination of permutational invariant polynomials or fundamental invariants,the atomic neural networks framework,the gaussian approximation potentials with the smooth overlap of atomic position kernel,as well as the many-body expansion framework for the construc-tion of highly accurate potential energy surfaces,have also been discussed.Finally,some suggestions have been provided for further improvement of the potential energy surfaces and dynamics methods of water-related systems.
文献关键词：
中图分类号：
作者姓名：
Jun Chen;Wei Zhuang
作者机构：
State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences,Fuzhou 350002,China;Fujian Science&Technology Innovation Laboratory for Optoelectronic Information of China,Fuzhou 350108,China
文献出处：
引用格式：
[1]Jun Chen;Wei Zhuang-.Theoretical Description of Water from Single-Molecule to Condensed Phase:Recent Progress on Potential Energy Surfaces and Molecular Dynamics)[J].化学物理学报（英文版）,2022(02):227-241
A类：
Condensed,permutational
B类：
Theoretical,Description,Water,from,Single,Molecule,Phase,Recent,Progress,Potential,Energy,Surfaces,Molecular,Dynamics,In,this,review,progress,energy,surfaces,molecular,dynamics,study,water,its,related,reactions,last,decade,Some,important,gas,phase,radicals,chemisorbed,dissociative,solid,statistical,mechanics,vibrational,spec,trum,simulations,clusters,condensed,have,been,intro,duced,recently,developed,machine,learning,techniques,such,neural,networks,combination,polynomials,fundamental,invariants,atomic,framework,gaussian,approximation,potentials,smooth,overlap,position,kernel,well,many,body,expansion,construc,highly,accurate,also,discussed,Finally,some,suggestions,provided,further,improvement,methods,systems
AB值：
0.623311
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