Insight into the Solvation Structure of Tetraglyme-Based Electrolytes via First-Principles Molecular Dynamics Simulation

2018 ◽  
Vol 122 (43) ◽  
pp. 10014-10022 ◽  
Author(s):  
Yang Sun ◽  
Ikutaro Hamada
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
First Principles ◽  
Dynamics Simulation ◽  
Solvation Structure ◽  
Insight Into ◽  
First Principles Molecular Dynamics

scholarly journals First‐principles molecular‐dynamics simulation of liquid CsPb

1995 ◽  
Vol 103 (12) ◽  
pp. 5031-5040 ◽  
Author(s):  
G. A. de Wijs ◽  
G. Pastore ◽  
A. Selloni ◽  
W. van der Lugt
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
First Principles ◽  
Dynamics Simulation ◽  
First Principles Molecular Dynamics

scholarly journals First-principles molecular dynamics simulation of the Ca2UO2(CO3)3 complex in water

2016 ◽  
Vol 45 (24) ◽  
pp. 9812-9819 ◽  
Author(s):  
Chad Priest ◽  
Ziqi Tian ◽  
De-en Jiang
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulation ◽  
First Principles ◽  
Dynamics Simulation ◽  
Ca Ions ◽  
Hydrogen Bonding Network ◽  
First Principles Molecular Dynamics

First principles molecular dynamics simulation reveals the structure and solvation of the Ca2UO2(CO3)3 complex in water and the hydrogen bonding network that differentiates the two Ca ions.

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