Structure and dynamics of the [Zn(NH3)(H2O)5]2+ complex in aqueous solution obtained by an ab initio QM/MM molecular dynamics study

2006 ◽  
Vol 8 (14) ◽  
pp. 1675 ◽  
Author(s):  
M. Qaiser Fatmi ◽  
Thomas S. Hofer ◽  
Bernhard R. Randolf ◽  
Bernd M. Rode
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Ab Initio ◽  
Structure And Dynamics

Structure and Dynamics of the U4+Ion in Aqueous Solution: An ab Initio Quantum Mechanical Charge Field Molecular Dynamics Study

2009 ◽  
Vol 48 (9) ◽  
pp. 3993-4002 ◽  
Author(s):  
Robert J. Frick ◽  
Andreas B. Pribil ◽  
Thomas S. Hofer ◽  
Bernhard R. Randolf ◽  
Anirban Bhattacharjee ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Ab Initio ◽  
Quantum Mechanical ◽  
Structure And Dynamics ◽  
Charge Field ◽  
Mechanical Charge

Structure and Dynamics of the [Zn(NH3)(H2O)5]2+ Complex in Aqueous Solution Obtained by an ab initio QM/MM Molecular Dynamics Study.

ChemInform ◽  
2006 ◽  
Vol 37 (29) ◽  
Author(s):  
M. Qaiser Fatmi ◽  
Thomas S. Hofer ◽  
Bernhard R. Randolf ◽  
Bernd M. Rode
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Ab Initio ◽  
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
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