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

First-principles calculation of the infrared spectrum of lizardite

2002 ◽  
Vol 87 (10) ◽  
pp. 1286-1290 ◽  
Author(s):  
Etienne Balan ◽  
A. Marco Saitta ◽  
Francesco Mauri ◽  
Céline Lemaire ◽  
François Guyot
Keyword(s):  
Infrared Spectrum ◽  
First Principles ◽  
First Principles Calculation

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.

scholarly journals Nonlinear response of vibrational excitons: Simulating the two-dimensional infrared spectrum of liquid water

2009 ◽  
Vol 130 (20) ◽  
pp. 204110 ◽  
Author(s):  
A. Paarmann ◽  
T. Hayashi ◽  
S. Mukamel ◽  
R. J. D. Miller
Keyword(s):  
Infrared Spectrum ◽  
Liquid Water ◽  
Nonlinear Response ◽  
Two Dimensional

scholarly journals London dispersion forces without density distortion: a path to first principles inclusion in density functional theory

2020 ◽  
Vol 224 ◽  
pp. 145-165
Author(s):  
Derk Pieter Kooi ◽  
Paola Gori-Giorgi
Keyword(s):  
Ground State ◽  
First Principles ◽  
Density Functional ◽  
Dispersion Forces ◽  
Density Functionals ◽  
Functional Theory ◽  
Exchange Correlation ◽  
State Densities ◽  
London Dispersion ◽  
London Dispersion Forces

We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange–correlation holes of the isolated fragments.

Structural and optoelectronic properties, and infrared spectrum of cubic BaSnO3 from first principles calculations

2012 ◽  
Vol 112 (4) ◽  
pp. 043703 ◽  
Author(s):  
E. Moreira ◽  
J. M. Henriques ◽  
D. L. Azevedo ◽  
E. W. S. Caetano ◽  
V. N. Freire ◽  
...  
Keyword(s):  
Infrared Spectrum ◽  
First Principles ◽  
Optoelectronic Properties ◽  
First Principles Calculations ◽  
Structural And Optoelectronic Properties
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