Ab Initio Path Integral Molecular Dynamics Simulation of Hydrogen in Silicon

2006 ◽  
Author(s):  
M. I. J. Probert
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Path Integral ◽  
Dynamics Simulation

Geometric Isotope Effect on the N2H7+ Cation and N2H5− Anion by Ab Initio Path Integral Molecular Dynamics Simulation

ChemPhysChem ◽  
2008 ◽  
Vol 9 (3) ◽  
pp. 383-387 ◽  
Author(s):  
Hiroaki Ishibashi ◽  
Aiko Hayashi ◽  
Motoyuki Shiga ◽  
Masanori Tachikawa
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Isotope Effect ◽  
Path Integral ◽  
Dynamics Simulation
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