MICROSOLVATION

作品数：5被引量：1H指数：1
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相关领域：理学更多>>
相关机构：哈尔滨工业大学更多>>
相关期刊：《Chinese Physics B》《Chinese Journal of Structural Chemistry》《Precision Chemistry》《Chinese Journal of Chemical Physics》更多>>
相关基金：国家自然科学基金Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry更多>>
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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 
Elastic electron scattering with formamide-(H_(2)O)_(n) complexes(n=1,2):Influence of microsolvation on the π^(*) and σ^(*) resonances
《Chinese Physics B》2021年第12期385-391,共7页Kedong Wang Yan Wang Jie Liu Yiwen Wang Haoxing Zhang 
Project supported by the National Natural Science Foundation of China(Grant Nos.U1504109 and 11604085);the Program for Science and Technology Innovation Talents in the Universities of Henan Province,China(Grant No.19HASTIT018)。
We report elastic cross sections for low-energy electron scattering with formamide-(H_(2)O)n complexes(n=1,2)in the energy region of 0.01-8 eV.The scattering calculations are performed using the R-matrix method in the...
关键词：electron scattering elastic cross section HYDROGEN-BONDING shape resonance 
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 
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 
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