Molecular dynamics simulation of methyl group relaxation in water

1991 ◽  
Vol 94 (5) ◽  
pp. 4097-4098 ◽  
Author(s):  
Göran Widmalm ◽  
Richard W. Pastor ◽  
T. E. Bull
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Methyl Group

Ab Initio Molecular Dynamics Simulations of Molecular Crystals

1995 ◽  
Vol 408 ◽  
Author(s):  
Mark E. Tuckerman ◽  
Tycho von Rosenvinge ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Molecular Crystals ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Methyl Group ◽  
Chloride Dihydrate ◽  
Dynamics Simulations

Molecular crystals are studied using the Car-Parrinello ab initio molecular dynamics simulation technique. In particular, the motion of protons in a variety of systems is considered. Results are presented on the rotation of the methyl group in solid nitromethane and proton transfer through a hydrogen bond in hydrogen chloride dihydrate crystal.

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