Molecular Dynamics Simulations of Chemical Reactions for Use in Education

2006 ◽  
Vol 83 (1) ◽  
pp. 77 ◽  
Author(s):  
Qian Xie ◽  
Robert Tinker
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chemical Reactions ◽  
Dynamics Simulations

scholarly journals Modeling chemical reactions in classical molecular dynamics simulations

Polymer ◽  
2017 ◽  
Vol 128 ◽  
pp. 211-217 ◽  
Author(s):  
Jacob R. Gissinger ◽  
Benjamin D. Jensen ◽  
Kristopher E. Wise
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chemical Reactions ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

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.

Strategies for modeling diverse chemical reactions in molecular dynamics simulations of cluster bombardment

2010 ◽  
Vol 43 (1-2) ◽  
pp. 126-128 ◽  
Author(s):  
Paul E. Kennedy ◽  
Barbara J. Garrison ◽  
Michael F. Russo ◽  
Adri C. T. van Duin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chemical Reactions ◽  
Cluster Bombardment ◽  
Dynamics Simulations
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