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 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 the hydrated palladium(II) ion in aqueous solution A QMCF MD simulation and EXAFS spectroscopic study

2007 ◽  
Vol 445 (4-6) ◽  
pp. 193-197 ◽  
Author(s):  
Thomas S. Hofer ◽  
Bernhard R. Randolf ◽  
S. Adnan Ali Shah ◽  
Bernd M. Rode ◽  
Ingmar Persson
Keyword(s):  
Aqueous Solution ◽  
Spectroscopic Study ◽  
Md Simulation ◽  
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 an aqueous solution containing poly-(acrylic acid) and non-ionic surfactant octaethylene glycol n-decyl ether (C10E8) aggregates and their complexes investigated by molecular dynamics simulations

Soft Matter ◽  
2021 ◽  
Author(s):  
Lakshmikumar Kunche ◽  
Upendra Natarajan
Keyword(s):  
Aqueous Solution ◽  
Acrylic Acid ◽  
Self Assembly ◽  
Md Simulation ◽  
Ionic Surfactant ◽  
Structure And Dynamics ◽  
Assembly Structure ◽  
Dynamics Simulations ◽  
Polar Polymer ◽  
Poly Acrylic Acid

A detailed MD simulation study of the self-assembly structure and thermodynamics of an aqueous solution containing non-ionic surfactant octa ethylene glycol n-decyl ether (C10E8) and non-ionic polar polymer poly(acrylic acid) PAA is presented.

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