Ab Initio Molecular Dynamics Study of Aqueous Solutions of Magnesium and Calcium Nitrates: Hydration Shell Structure, Dynamics and Vibrational Echo Spectroscopy

2022 ◽  
Author(s):  
Banshi Das ◽  
Amalendu Chandra
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solutions ◽  
Ab Initio ◽  
Shell Structure ◽  
Hydration Shell ◽  
Ab Initio Molecular Dynamics ◽  
Structure Dynamics ◽  
Vibrational Echo

scholarly journals Structure, Dynamics, and Reactivity of Hydrated Electrons by Ab Initio Molecular Dynamics

2011 ◽  
Vol 45 (1) ◽  
pp. 23-32 ◽  
Author(s):  
Ondrej Marsalek ◽  
Frank Uhlig ◽  
Joost VandeVondele ◽  
Pavel Jungwirth
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Structure Dynamics ◽  
Hydrated Electrons

Protonation-modulated localization of excess electrons in histidine aqueous solutions revealed by ab initio molecular dynamics simulations: anion-centered versus cation-centered localization

2017 ◽  
Vol 19 (21) ◽  
pp. 13807-13818
Author(s):  
Liang Gao ◽  
Yuxiang Bu
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Ab Initio ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Excess Electrons ◽  
Dynamics Simulations

In this work, we present an ab initio molecular dynamics simulation study on the interaction of an excess electron (EE) with histidine in its aqueous solution.

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