scholarly journals Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations

2015 ◽  
Vol 119 (31) ◽  
pp. 10079-10086 ◽  
Author(s):  
Jan Kessler ◽  
Hossam Elgabarty ◽  
Thomas Spura ◽  
Kristof Karhan ◽  
Pouya Partovi-Azar ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Water Vapor ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Path Integral ◽  
Ab Initio Molecular Dynamics ◽  
Vapor Interface ◽  
Structure And Dynamics ◽  
Dynamics Simulations

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.

Sign in / Sign up

Export Citation Format

Share Document