Structure and Dynamics of Au+Ion in Aqueous Solution: Ab Initio QM/MM MD Simulations

2004 ◽  
Vol 126 (8) ◽  
pp. 2582-2587 ◽  
Author(s):  
Ria Armunanto ◽  
Christian F. Schwenk ◽  
Hung T. Tran ◽  
Bernd M. Rode
Keyword(s):  
Aqueous Solution ◽  
Ab Initio ◽  
Md Simulations ◽  
Structure And Dynamics

Structure and dynamics of the UO+2 ion in aqueous solution: an ab initio QMCF-MD study

2010 ◽  
Vol 12 (37) ◽  
pp. 11736 ◽  
Author(s):  
Robert J. Frick ◽  
Thomas S. Hofer ◽  
Andreas B. Pribil ◽  
Bernhard R. Randolf ◽  
Bernd M. Rode
Keyword(s):  
Aqueous Solution ◽  
Ab Initio ◽  
Structure And Dynamics

Structure and dynamics of La(III) in aqueous solution – An ab initio QM/MM MD approach

2006 ◽  
Vol 327 (1) ◽  
pp. 31-42 ◽  
Author(s):  
Thomas S. Hofer ◽  
Harald Scharnagl ◽  
Bernhard R. Randolf ◽  
Bernd M. Rode
Keyword(s):  
Aqueous Solution ◽  
Ab Initio ◽  
Structure And Dynamics

Force field development and simulations of senior dialkyl sulfoxides

2016 ◽  
Vol 18 (15) ◽  
pp. 10507-10515 ◽  
Author(s):  
Vitaly V. Chaban
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Ab Initio ◽  
Md Simulations ◽  
Field Development ◽  
Force Field Development ◽  
Structure And Dynamics ◽  
Ethyl Methyl ◽  
Methyl Sulfoxide ◽  
Diethyl Sulfoxide

Thermodynamics, structure, and dynamics of diethyl sulfoxide (DESO) and ethyl methyl sulfoxide (EMSO) were investigated using ab initio calculations and non-polarizable potential based molecular dynamics (MD) simulations.

Structure and Dynamics of the Chromate Ion in Aqueous Solution. An ab Initio QMCF-MD Simulation

2010 ◽  
Vol 49 (17) ◽  
pp. 7964-7968 ◽  
Author(s):  
Ernst Hinteregger ◽  
Andreas B. Pribil ◽  
Thomas S. Hofer ◽  
Bernhard R. Randolf ◽  
Alexander K. H. Weiss ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Ab Initio ◽  
Md Simulation ◽  
Structure And Dynamics ◽  
Chromate Ion

An extended ab initio QM/MM MD approach to structure and dynamics of Zn(II) in aqueous solution

2005 ◽  
Vol 123 (5) ◽  
pp. 054514 ◽  
Author(s):  
M. Qaiser Fatmi ◽  
Thomas S. Hofer ◽  
Bernhard R. Randolf ◽  
Bernd M. Rode
Keyword(s):  
Aqueous Solution ◽  
Ab Initio ◽  
Structure And Dynamics
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