A Comparative Quantum Mechanical Charge Field Study of Uranyl Mono- and Dicarbonate Species in Aqueous Solution

2013 ◽  
Vol 117 (50) ◽  
pp. 16174-16187 ◽  
Author(s):  
Andreas O. Tirler ◽  
Alexander K. H. Weiss ◽  
Thomas S. Hofer
Keyword(s):  
Aqueous Solution ◽  
Field Study ◽  
Quantum Mechanical ◽  
Charge Field ◽  
Mechanical Charge

Guanidinium in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCF-MD)

2012 ◽  
Vol 14 (19) ◽  
pp. 7012 ◽  
Author(s):  
Alexander K. H. Weiss ◽  
Thomas S. Hofer ◽  
Bernhard R. Randolf ◽  
Bernd M. Rode
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Quantum Mechanical ◽  
Charge Field ◽  
Mechanical Charge

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
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