Finite-temperature phonon dispersion and vibrational dynamics of BaTiO3 from first-principles molecular dynamics

2022 ◽  
Vol 105 (1) ◽  
Author(s):  
Xiaohan Zhang ◽  
Chunyi Zhang ◽  
Cui Zhang ◽  
Ping Zhang ◽  
Wei Kang
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Finite Temperature ◽  
Phonon Dispersion ◽  
Vibrational 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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