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

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

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 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

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

scholarly journals Hydration dynamics gives the distinctive brown color in the "brown ring" nitrate test

2021 ◽  
Author(s):  
Ambar Banerjee ◽  
Michael R. Coates ◽  
Michael Odelius
Keyword(s):  
Aqueous Solution ◽  
Ab Initio ◽  
Solution Structure ◽  
Ab Initio Molecular Dynamics ◽  
Ring Test ◽  
State Structure ◽  
Structure And Dynamics ◽  
Reference Methods ◽  
Ring Complex ◽  
Dynamics Simulations

The chemistry of the brown-ring test has been investigated for nearly a century. Though recent studies have focused on solid state structure determination and the measurement of spectra, mechanistic details and kinetics, the aspects of solution structure and dynamics remain unknown. From ab initio molecular dynamics simulations of the brown-ring complex in aqueous solution, we have identified that the classically established pseudo-octahedral [Fe(H2O)5(NO)]2+ complex is in equilibrium with a square-pyramidal [Fe(H2O)4(NO)]2+ complex through the exchange of one of the coordinated H2O molecules. We also find, using ab-initio multi-reference methods, that the mixture of these two complexes is what gives the distinctive brown coloration to the brown-ring test. We show that its UV-vis spectrum can be theoretically reproduced only by accounting these two species and not the [Fe(H2O)5(NO)]2+ complex alone. The energetics of the two complexes are also investigated with multi-reference methods.

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