Structure and Dynamics of the Hydration Shell: Spatially Decomposed Time Correlation Approach

2018 ◽  
Vol 15 (2) ◽  
pp. 803-812 ◽  
Author(s):  
Eva Pluhařová ◽  
Pavel Jungwirth ◽  
Nobuyuki Matubayasi ◽  
Ondrej Marsalek
Keyword(s):  
Hydration Shell ◽  
Time Correlation ◽  
Structure And Dynamics

Hydration Shell Structure and Dynamics of Curium(III) in Aqueous Solution: First Principles and Empirical Studies

2011 ◽  
Vol 115 (18) ◽  
pp. 4665-4677 ◽  
Author(s):  
Raymond Atta-Fynn ◽  
Eric J. Bylaska ◽  
Gregory K. Schenter ◽  
Wibe A. de Jong
Keyword(s):  
Aqueous Solution ◽  
First Principles ◽  
Shell Structure ◽  
Empirical Studies ◽  
Hydration Shell ◽  
Structure And Dynamics

Binary structure and dynamics of the hydrogen bonds in the hydration shell of ion

2021 ◽  
Author(s):  
Yonghui Zeng ◽  
Yunzhe Jia ◽  
Tianying Yan ◽  
Wei Zhuang
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Hydration Shell ◽  
Binary Structure ◽  
Structure And Dynamics ◽  
Specific Effects

Ion specific effects of cations (Li+, Na+, K+, Mg2+, Ca2+) and anions (F-, Cl-) on the hydrogen bond structure and dynamics of the coordination waters in the hydration shell have...

Structure and Dynamics ofp-Sulfonatocalix[4]arene and Its Hydration Shell. Nuclear Magnetic Relaxation Results

1997 ◽  
Vol 101 (25) ◽  
pp. 4517-4522 ◽  
Author(s):  
Jürgen H. Antony ◽  
Andreas Dölle ◽  
Thomas Fliege ◽  
Alfons Geiger
Keyword(s):  
Magnetic Relaxation ◽  
Hydration Shell ◽  
Nuclear Magnetic Relaxation ◽  
Structure And Dynamics ◽  
Nuclear Magnetic

Anisotropic structure and dynamics of the solvation shell of a benzene solute in liquid water from ab initio molecular dynamics simulations

2016 ◽  
Vol 18 (8) ◽  
pp. 6132-6145 ◽  
Author(s):  
Ashu Choudhary ◽  
Amalendu Chandra
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Hydration Shell ◽  
Solvation Shell ◽  
Ab Initio Molecular Dynamics ◽  
Anisotropic Structure ◽  
Structure And Dynamics ◽  
Dynamics Simulations

The anisotropic structure and dynamics of the hydration shell of a benzene solute in liquid water have been investigated by means of ab initio molecular dynamics simulations using the BLYP (Becke–Lee–Yang–Parr) and dispersion corrected BLYP-D functionals.

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