Hydrogen bond dynamics and vibrational spectral diffusion in aqueous solution of formaldehyde: a first principles molecular dynamics study

2018 ◽  
Vol 137 (10) ◽  
Author(s):  
Vivek Kumar Yadav
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Hydrogen Bond ◽  
First Principles ◽  
Spectral Diffusion ◽  
Hydrogen Bond Dynamics ◽  
First Principles Molecular Dynamics

Hydrogen Bond Dynamics of Histamine Monocation in Aqueous Solution: Car–Parrinello Molecular Dynamics and Vibrational Spectroscopy Study

2011 ◽  
Vol 115 (19) ◽  
pp. 5999-6010 ◽  
Author(s):  
Jernej Stare ◽  
Janez Mavri ◽  
Jože Grdadolnik ◽  
Jernej Zidar ◽  
Zvonimir B. Maksić ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Hydrogen Bond ◽  
Vibrational Spectroscopy ◽  
Spectroscopy Study ◽  
Hydrogen Bond Dynamics

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

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.

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