Equilibrium and Nonequilibrium Solvation Structure of Hexaammineruthenium (II, III) in Aqueous Solution:  Ab Initio RISM-SCF Study†

2002 ◽  
Vol 106 (10) ◽  
pp. 2300-2304 ◽  
Author(s):  
Hirofumi Sato ◽  
Fumio Hirata
Keyword(s):  
Aqueous Solution ◽  
Ab Initio ◽  
Solvation Structure ◽  
Nonequilibrium Solvation

Solvation structure of glucosamine in aqueous solution as studied by Monte Carlo simulation using ab initio fitted potential

2004 ◽  
Vol 395 (4-6) ◽  
pp. 233-238 ◽  
Author(s):  
Krisana Siraleartmukul ◽  
Khatcharin Siriwong ◽  
Tawun Remsungnen ◽  
Nongnuj Muangsin ◽  
Werasak Udomkichdecha ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Ab Initio ◽  
Solvation Structure

Ab initio QM/MM dynamics of anion–water hydrogen bonds in aqueous solution

2005 ◽  
Vol 403 (4-6) ◽  
pp. 314-319 ◽  
Author(s):  
Anan Tongraar ◽  
Bernd Michael Rode
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Water Hydrogen
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