Hydrogen Bonding in the Liquid State of Linear Alcohols: Molecular Dynamics and Thermodynamics

2020 ◽  
Vol 124 (17) ◽  
pp. 3548-3555 ◽  
Author(s):  
Aman Jindal ◽  
Sukumaran Vasudevan
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Liquid State ◽  
Linear Alcohols

Geometry of OH⋯O interactions in the liquid state of linear alcohols from ab initio molecular dynamics simulations

2020 ◽  
Vol 22 (12) ◽  
pp. 6690-6697 ◽  
Author(s):  
Aman Jindal ◽  
Sukumaran Vasudevan
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Liquid State ◽  
Crystalline State ◽  
Md Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Linear Alcohols ◽  
Dynamics Simulations

Hydrogen bonding OH···O geometries in the liquid state of linear alcohols, derived from ab initio MD simulations, show no change from methanol to pentanol, in contrast to that observed in their crystalline state.

scholarly journals Direct Evidence for Hydrogen Bonding in Glycans: A Combined NMR and Molecular Dynamics Study

2013 ◽  
Vol 117 (17) ◽  
pp. 4860-4869 ◽  
Author(s):  
Marcos D. Battistel ◽  
Robert Pendrill ◽  
Göran Widmalm ◽  
Darón I. Freedberg
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Direct Evidence

Correlation between mobility and the hydrogen bonding network of water at an electrified-graphite electrode using molecular dynamics simulation

2020 ◽  
Vol 22 (3) ◽  
pp. 1767-1773
Author(s):  
Masaya Imai ◽  
Yasuyuki Yokota ◽  
Ichiro Tanabe ◽  
Kouji Inagaki ◽  
Yoshitada Morikawa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulation ◽  
Graphite Electrode ◽  
Dynamics Simulation ◽  
Applied Potential ◽  
Dissolved Ions ◽  
Hydrogen Bonding Network

Mobility and hydrogen bonding network of water at a graphite electrode: effects of dissolved ions and applied potential.

scholarly journals Predicting the Limit of Intramolecular Hydrogen Bonding with Classical Molecular Dynamics

2019 ◽  
Vol 131 (12) ◽  
pp. 3799-3803 ◽  
Author(s):  
Francesco Colizzi ◽  
Adam Hospital ◽  
Sanja Zivanovic ◽  
Modesto Orozco
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Intramolecular Hydrogen Bonding ◽  
Classical Molecular Dynamics ◽  
Intramolecular Hydrogen
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