典型文献
Reaction Coordinates by Nonlinear Dimensionality Reduction
文献摘要：
Deriving reaction coordinates for the character-ization of chemical reactions has long been a de-manding task.In our previous work[ACS Cent.Sci.3,407(2017)],the reaction coordinate of a(retro-)Claisen rearrangement in aqueous so-lution optimized through a Bayesian measure,a linear combination of bond lengths formation.and breakage,was judged to be optimal among all trails.Here,considering the nonlinearity of the transition state,we use isometric mapping and locally linear embedding to obtain one reac-tion coordinate which is composed of a few col-lective variables.With these methods,we find a more reasonable and powerful one-dimensional reaction coordinate,which can well describe the reaction progression.To explore the reaction mechanism,we analyze the contribution of intrinsic molecular properties and the solvent-solute interactions to the nonlinear reaction coordinate.Furthermore,another coordinate is identified to characterize the heterogeneity of reaction mechanisms.
文献关键词：
中图分类号：
作者姓名：
Zhen Zhang;Yao Kun Lei;Jun Zhang;Yi Qin Gao
作者机构：
Tangshan Key Laboratory of Optoelectronic Materials,School of Physics and Technology,Tang Shan Normal University,Tangshan 063000,China;Institute of Theoretical and Computational Chemistry,College of Chemistry and Molecular Engineer-ing,Peking University,Beijing 100871,China;Biodynamic Optical Imaging Center,Peking University,Beijing 100871,China
文献出处：
引用格式：
[1]Zhen Zhang;Yao Kun Lei;Jun Zhang;Yi Qin Gao-.Reaction Coordinates by Nonlinear Dimensionality Reduction)[J].化学物理学报（英文版）,2022(06):927-934
A类：
Coordinates,Deriving,Cent
B类：
Reaction,by,Nonlinear,Dimensionality,Reduction,coordinates,ization,chemical,reactions,has,long,been,manding,task,In,our,previous,work,ACS,Sci,retro,Claisen,rearrangement,aqueous,lution,optimized,through,Bayesian,measure,combination,bond,lengths,formation,breakage,was,judged,optimal,among,trails,Here,considering,nonlinearity,transition,state,use,isometric,mapping,locally,embedding,obtain,one,which,composed,few,col,lective,variables,With,these,methods,find,reasonable,powerful,dimensional,can,well,describe,progression,To,explore,analyze,contribution,intrinsic,molecular,properties,solvent,solute,interactions,Furthermore,another,identified,characterize,heterogeneity,mechanisms
AB值：
0.662704
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