scholarly journals Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

2015 ◽  
Vol 142 (3) ◽  
pp. 034501 ◽  
Author(s):  
Giacomo Miceli ◽  
Stefano de Gironcoli ◽  
Alfredo Pasquarello
Keyword(s):  
Molecular Dynamics ◽  
Liquid Water ◽  
First Principles ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
First Principles Molecular Dynamics

High exothermic dissociation in van der Waals like hexagonal two dimensional nitrogene from first–principles molecular dynamics

2020 ◽  
Vol 529 ◽  
pp. 146552 ◽  
Author(s):  
Arnab Majumdar ◽  
Xiaoyong Yang ◽  
Wei Luo ◽  
Suman Chowdhury ◽  
Sudip Chakraborty ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Van Der Waals ◽  
Two Dimensional ◽  
First Principles Molecular Dynamics

scholarly journals Interstitial Voids and Resultant Density of Liquid Water: A First-Principles Molecular Dynamics Study

ACS Omega ◽  
2018 ◽  
Vol 3 (2) ◽  
pp. 2010-2017 ◽  
Author(s):  
Sohag Biswas ◽  
Debashree Chakraborty ◽  
Bhabani S. Mallik
Keyword(s):  
Molecular Dynamics ◽  
Liquid Water ◽  
First Principles ◽  
First Principles Molecular Dynamics

Temperature dependence of the ultrafast vibrational echo spectroscopy of OD modes in liquid water from first principles simulations

2019 ◽  
Vol 21 (12) ◽  
pp. 6485-6498 ◽  
Author(s):  
Deepak Ojha ◽  
Amalendu Chandra
Keyword(s):  
Molecular Dynamics ◽  
Temperature Dependence ◽  
Liquid Water ◽  
First Principles ◽  
Spectral Diffusion ◽  
Vibrational Echo ◽  
First Principles Molecular Dynamics

The temperature dependence of the vibrational spectral diffusion of OD modes in liquid water is investigated through calculations of vibrational echo spectral observables from first principles molecular dynamics.

Model first principles molecular dynamics study on the fate of vibrationally excited states in liquid water

2006 ◽  
Vol 104 (13-14) ◽  
pp. 2093-2100
Author(s):  
E. Broclawik ◽  
A. R. Shaikh ◽  
Q. Pei ◽  
K. Chiba ◽  
Y. Sasaki ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Excited States ◽  
Liquid Water ◽  
First Principles ◽  
Vibrationally Excited ◽  
First Principles Molecular Dynamics
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