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

scholarly journals Similarities and differences between potassium and ammonium ions in liquid water: a first-principles study

2020 ◽  
Vol 22 (4) ◽  
pp. 2540-2548 ◽  
Author(s):  
Fikret Aydin ◽  
Cheng Zhan ◽  
Cody Ritt ◽  
Razi Epsztein ◽  
Menachem Elimelech ◽  
...  
Keyword(s):  
Liquid Water ◽  
First Principles ◽  
Emerging Technologies ◽  
Water Desalination ◽  
Ion Solvation ◽  
Ammonium Ions ◽  
First Principles Study ◽  
Similarities And Differences

Understanding ion solvation in liquid water is critical in optimizing materials for a wide variety of emerging technologies, including water desalination and purification.

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