Bifurcated Hydrogen Bond in Lithium Nitrate Trihydrate Probed by ab Initio Molecular Dynamics

2012 ◽  
Vol 116 (9) ◽  
pp. 2147-2153 ◽  
Author(s):  
Francesco Muniz-Miranda ◽  
Marco Pagliai ◽  
Gianni Cardini ◽  
Roberto Righini
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Lithium Nitrate ◽  
Nitrate Trihydrate ◽  
Bifurcated Hydrogen Bond

Zero-point fluctuation of hydrogen bond in water dimer from ab initio molecular dynamics

2020 ◽  
Vol 29 (10) ◽  
pp. 103101
Author(s):  
Wan-Run Jiang ◽  
Rui Wang ◽  
Xue-Guang Ren ◽  
Zhi-Yuan Zhang ◽  
Dan-Hui Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Ab Initio ◽  
Zero Point ◽  
Water Dimer ◽  
Ab Initio Molecular Dynamics

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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