Ultrafast Vibrational Echo Spectroscopy of Liquid Water from First-Principles Simulations

2015 ◽  
Vol 119 (34) ◽  
pp. 11215-11228 ◽  
Author(s):  
Deepak Ojha ◽  
Amalendu Chandra
Keyword(s):  
Liquid Water ◽  
First Principles ◽  
Vibrational Echo

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.

scholarly journals Network equilibration and first-principles liquid water

2004 ◽  
Vol 121 (22) ◽  
pp. 11136 ◽  
Author(s):  
M. V. Fernández-Serra ◽  
Emilio Artacho
Keyword(s):  
Liquid Water ◽  
First Principles

scholarly journals Structure and chemistry of graphene oxide in liquid water from first principles

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Félix Mouhat ◽  
François-Xavier Coudert ◽  
Marie-Laure Bocquet
Keyword(s):  
Graphene Oxide ◽  
Liquid Water ◽  
First Principles

scholarly journals Reactivity and energy level of a localized hole in liquid water

2018 ◽  
Vol 20 (48) ◽  
pp. 30281-30289 ◽  
Author(s):  
Francesco Ambrosio ◽  
Alfredo Pasquarello
Keyword(s):  
Energy Level ◽  
Liquid Water ◽  
First Principles ◽  
Hole Capture ◽  
Redox Level

Reaction and redox level of hole capture in liquid water from first principles.

First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals

2011 ◽  
Vol 7 (5) ◽  
pp. 1443-1449 ◽  
Author(s):  
Cui Zhang ◽  
Davide Donadio ◽  
François Gygi ◽  
Giulia Galli
Keyword(s):  
Infrared Spectrum ◽  
Liquid Water ◽  
First Principles ◽  
Density Functionals

scholarly journals Two exchange-correlation functionals compared for first-principles liquid water

2005 ◽  
Vol 31 (5) ◽  
pp. 361-366 ◽  
Author(s):  
M. V. Fernández-Serra ◽  
G. Ferlat ◽  
E. Artacho
Keyword(s):  
Liquid Water ◽  
First Principles ◽  
Exchange Correlation

Structural, electronic, and bonding properties of liquid water from first principles

1999 ◽  
Vol 111 (8) ◽  
pp. 3572-3580 ◽  
Author(s):  
Pier Luigi Silvestrelli ◽  
Michele Parrinello
Keyword(s):  
Liquid Water ◽  
First Principles ◽  
Bonding Properties
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