scholarly journals Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters

2014 ◽  
Vol 16 (21) ◽  
pp. 9760-9775 ◽  
Author(s):  
R. B. Gerber ◽  
D. Shemesh ◽  
M. E. Varner ◽  
J. Kalinowski ◽  
B. Hirshberg
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Chemical Reactions ◽  
Recent Progress ◽  
Electronic Structure Methods ◽  
Dynamics Simulations ◽  
Semi Empirical ◽  
Trajectory Simulations

Recent progress in “on-the-fly” trajectory simulations of molecular reactions, using different electronic structure methods is discussed, with analysis of the insights that such calculations can provide and of the strengths and limitations of the algorithms available.

The effect of the environment on the methyl transfer reaction mechanism between trimethylsulfonium and phenolate

2016 ◽  
Vol 18 (34) ◽  
pp. 24033-24042 ◽  
Author(s):  
David Adrian Saez ◽  
Stefan Vogt-Geisse ◽  
Ricardo Inostroza-Rivera ◽  
Tomáš Kubař ◽  
Marcus Elstner ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Reaction Mechanism ◽  
Molecular Dynamics Simulations ◽  
Transfer Reaction ◽  
Methyl Transfer ◽  
Electronic Structure Methods ◽  
Dynamics Simulations

The methyl transfer reaction mechanism in different molecular environments were studied by electronic structure methods and QM/MM molecular dynamics simulations.

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