Dynamics in the hydration shell of Hg2+ ion: classical and ab initio QM/MM molecular dynamics simulations

2003 ◽  
Vol 371 (3-4) ◽  
pp. 438-444 ◽  
Author(s):  
Chinapong Kritayakornupong ◽  
Kristof Plankensteiner ◽  
Bernd M Rode
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Hydration Shell ◽  
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.

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