A First-Principles Molecular Dynamics Study of the Solvation Shell Structure, Vibrational Spectra, Polarity, and Dynamics around a Nitrate Ion in Aqueous Solution

2017 ◽  
Vol 121 (38) ◽  
pp. 9032-9044 ◽  
Author(s):  
Sushma Yadav ◽  
Ashu Choudhary ◽  
Amalendu Chandra
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Vibrational Spectra ◽  
First Principles ◽  
Shell Structure ◽  
Solvation Shell ◽  
Nitrate Ion ◽  
First Principles Molecular Dynamics

scholarly journals Distinctive behavior and two-dimensional vibrational dynamics of water molecules inside glycine solvation shell

RSC Advances ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 6658-6670 ◽  
Author(s):  
Aritri Biswas ◽  
Bhabani S. Mallik
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Infrared Spectra ◽  
First Principles ◽  
Solvation Shell ◽  
Water Molecules ◽  
Two Dimensional ◽  
Vibrational Dynamics ◽  
Structure Dynamics ◽  
First Principles Molecular Dynamics

We present a first principles molecular dynamics study of a deuterated aqueous solution of a single glycine moiety to explore the structure, dynamics, and two-dimensional infrared spectra of water molecules found in the solvation shell of glycine.

scholarly journals Vibrational Spectra of Phosphate Ions in Aqueous Solution Probed by First-Principles Molecular Dynamics

2012 ◽  
Vol 116 (10) ◽  
pp. 2466-2474 ◽  
Author(s):  
Joost VandeVondele ◽  
Philipp Tröster ◽  
Paul Tavan ◽  
Gerald Mathias
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Vibrational Spectra ◽  
First Principles ◽  
Phosphate Ions ◽  
First Principles Molecular Dynamics

Uranyl Arsenate Complexes in Aqueous Solution: Insights from First-Principles Molecular Dynamics Simulations

2018 ◽  
Vol 57 (10) ◽  
pp. 5801-5809 ◽  
Author(s):  
Mengjia He ◽  
Xiandong Liu ◽  
Jun Cheng ◽  
Xiancai Lu ◽  
Chi Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics
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