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How Many Methanol Molecules Can Solvate a Glycine: a PBE1PBE Approach
《Chinese Journal of Structural Chemistry》2011年第11期1656-1671,共16页王红磊 邹昊 胡勇军 
supported by NNSFC (No. 20973067 and 11079020);Guangdong-NSF grants (No. 7005823);the scientific research foundation for the returned overseas Chinese scholars, State Education Ministry;the foundation for introduction of talents by the universities in Guangdong Province
Microsolvation of glycine in methanol clusters is explored by the use of DFT calculation method. The lowest energy conformations within 16.72 kJ·mol^-1 of the glycine clustering with one to six methanol molecules, wh...
关键词：DFT MICROSOLVATION gibbs free energy amino acid GLYCINE 
DFT Calculation of Glycine with Methanols Clusters被引量：1
《Chinese Journal of Chemical Physics》2009年第6期577-586,J0001,共11页Hao Zou Yong-jun Hu Da Xing 
VI. ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （（No.20973067） and Guangdong-Natural Science Foundation （No.7005823）, the Scientific Research Foundation for the Returned Overseas Chinese scholars, the State Education Ministry and the Foundation for Introduction of Talents by the Universities in Guangdong Province. Initial computation contributed by Mr. Xiting Zhang is gratefully acknowledged.
Density functional theory （DFT） calculations are reported for the structures of neutral and zwitterionic glycine-（CHaOH）n where n=1-6. Initial geometries of the clusters of neutral and zwitterionic glycine with 1-...
关键词：MICROSOLVATION Amino acid METHANOL DFT Hydrogen bond cluster 
A Trade-off between Solvation and Collision Activation in Steering Competing E2 and S_(N)2 Dynamics
《Precision Chemistry》2024年第1期40-48,共9页Hongyi Wang Xu Liu Siwei Zhao Gang Fu Wenqing Zhen Li Yang Jiaxu Zhang 
supported by the State Key Lab of Urban Water Resource and Environment of Harbin Institute of Technology(No.ES202303);the National Natural Science Foundation of China(No.22203039).
The prototypical E2 elimination and SN2 sub-stitution reactions between microsolvated fluoride and ethyl bromide show unexpected dynamic behaviors in mechanistic evolution driven by solvation and collision activation....
关键词：E2/S_(N)2 Competition Atomistic Dynamics Reaction Mechanisms MICROSOLVATION Collision Activation 
F?(H2O)+CH3I Ligand Exchange Reaction Dynamics
《Chinese Journal of Chemical Physics》2020年第2期210-216,I0003,I0039-I0040,共10页Bjorn Bastian Tim Michaelsen Milan Oncák Jennifer Meyer Roland Wester 
support by a Hertha-Firnberg fellowship of the Austrian Science Fund (T962-N34).
Single hydration of the gas phase F^-+CH3I→CH3F reaction allows to probe solvent effects on a fundamental nucleophilic substitution reaction.At the same time,the addition of a solvent molecule opens alternative produ...
关键词：Reaction dynamics Ligand exchange MICROSOLVATION Crossed beams Velocity map imaging 
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