Urea in Water: Structure, Dynamics, and Vibrational Echo Spectroscopy from First-Principles Simulations

2019 ◽  
Vol 123 (15) ◽  
pp. 3325-3336 ◽  
Author(s):  
Deepak Ojha ◽  
Amalendu Chandra
Keyword(s):  
First Principles ◽  
Water Structure ◽  
Structure Dynamics ◽  
Vibrational Echo

scholarly journals A hydrated ion model of [UO2]2+ in water: Structure, dynamics, and spectroscopy from classical molecular dynamics

2016 ◽  
Vol 145 (22) ◽  
pp. 224502 ◽  
Author(s):  
Sergio Pérez-Conesa ◽  
Francisco Torrico ◽  
José M. Martínez ◽  
Rafael R. Pappalardo ◽  
Enrique Sánchez Marcos
Keyword(s):  
Molecular Dynamics ◽  
Water Structure ◽  
Structure Dynamics ◽  
Classical Molecular Dynamics ◽  
Hydrated Ion

scholarly journals Cation and Water Structure, Dynamics, and Energetics in Smectite Clays: A Molecular Dynamics Study of Ca–Hectorite

2016 ◽  
Vol 120 (23) ◽  
pp. 12429-12439 ◽  
Author(s):  
Narasimhan Loganathan ◽  
A. Ozgur Yazaydin ◽  
Geoffrey M. Bowers ◽  
Andrey G. Kalinichev ◽  
R. James Kirkpatrick
Keyword(s):  
Molecular Dynamics ◽  
Water Structure ◽  
Structure Dynamics ◽  
Smectite Clays

Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics

2014 ◽  
Vol 118 (50) ◽  
pp. 29401-29411 ◽  
Author(s):  
Arindam Bankura ◽  
Anwesa Karmakar ◽  
Vincenzo Carnevale ◽  
Amalendu Chandra ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Spectral Diffusion ◽  
Structure Dynamics ◽  
First Principles Molecular Dynamics

Confined Water: Structure, Dynamics, and Thermodynamics

2017 ◽  
Vol 50 (9) ◽  
pp. 2139-2146 ◽  
Author(s):  
Sudip Chakraborty ◽  
Hemant Kumar ◽  
Chandan Dasgupta ◽  
Prabal K. Maiti
Keyword(s):  
Water Structure ◽  
Confined Water ◽  
Structure Dynamics
Sign in / Sign up

Export Citation Format

Share Document