Combined QM/MM Molecular Dynamics Study on a Condensed-Phase SN2 Reaction at Nitrogen:  The Effect of Explicitly Including Solvent Polarization

2007 ◽  
Vol 3 (4) ◽  
pp. 1499-1509 ◽  
Author(s):  
Daan P. Geerke ◽  
Stephan Thiel ◽  
Walter Thiel ◽  
Wilfred F. van Gunsteren
Keyword(s):  
Molecular Dynamics ◽  
Condensed Phase ◽  
Sn2 Reaction ◽  
Solvent Polarization

Car–Parrinello molecular dynamics on the SN2 reaction Cl−+CH3Br in water

2003 ◽  
Vol 630 (1-3) ◽  
pp. 141-149 ◽  
Author(s):  
Marco Pagliai ◽  
Simone Raugei ◽  
Gianni Cardini ◽  
Vincenzo Schettino
Keyword(s):  
Molecular Dynamics ◽  
Sn2 Reaction

Molecular Dynamics with a Quantum-Chemical Potential: Solvent Effects on an SN2 Reaction at Nitrogen

1996 ◽  
Vol 2 (2) ◽  
pp. 191-195 ◽  
Author(s):  
Haiyan Liu ◽  
Florian Müller-Plathe ◽  
Wilfred F. van Gunsteren
Keyword(s):  
Molecular Dynamics ◽  
Solvent Effects ◽  
Quantum Chemical ◽  
Chemical Potential ◽  
Sn2 Reaction

Initial Decomposition of the Condensed-Phase β-HMX under Shock Waves: Molecular Dynamics Simulations

2012 ◽  
Vol 116 (46) ◽  
pp. 13696-13704 ◽  
Author(s):  
Ni-Na Ge ◽  
Yong-Kai Wei ◽  
Guang-Fu Ji ◽  
Xiang-Rong Chen ◽  
Feng Zhao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Shock Waves ◽  
Molecular Dynamics Simulations ◽  
Condensed Phase ◽  
Dynamics Simulations
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