Structure and Dynamics of the Uranyl Tricarbonate Complex in Aqueous Solution: Insights from Quantum Mechanical Charge Field Molecular Dynamics

2014 ◽  
Vol 118 (45) ◽  
pp. 12938-12951 ◽  
Author(s):  
Andreas O. Tirler ◽  
Thomas S. Hofer
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Quantum Mechanical ◽  
Structure And Dynamics ◽  
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

Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study

2010 ◽  
Vol 32 (5) ◽  
pp. 886-892 ◽  
Author(s):  
Syed Tarique Moin ◽  
Thomas S. Hofer ◽  
Bernhard R. Randolf ◽  
Bernd M. Rode
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanical ◽  
Structure And Dynamics ◽  
Charge Field ◽  
Mechanical Charge

Structural and Dynamical Properties of Hydrogen Fluoride in Aqueous Solution: An ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation

2008 ◽  
Vol 112 (38) ◽  
pp. 12032-12037 ◽  
Author(s):  
Chinapong Kritayakornupong ◽  
Viwat Vchirawongkwin ◽  
Thomas S. Hofer ◽  
Bernd M. Rode
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Hydrogen Fluoride ◽  
Dynamics Simulation ◽  
Quantum Mechanical ◽  
Charge Field ◽  
Dynamical Properties ◽  
Mechanical Charge

Hydrogen bond formation of formamide and N-methylformamide in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCF-MD)

2011 ◽  
Vol 13 (26) ◽  
pp. 12173 ◽  
Author(s):  
Alexander K. H. Weiss ◽  
Thomas S. Hofer ◽  
Bernhard R. Randolf ◽  
Anirban Bhattacharjee ◽  
Bernd M. Rode
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Hydrogen Bond ◽  
Bond Formation ◽  
Quantum Mechanical ◽  
Hydrogen Bond Formation ◽  
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

Sulfur Dioxide in Water: Structure and Dynamics Studied by an Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation

2011 ◽  
Vol 50 (8) ◽  
pp. 3379-3386 ◽  
Author(s):  
Syed Tarique Moin ◽  
Len Herald V. Lim ◽  
Thomas S. Hofer ◽  
Bernhard R. Randolf ◽  
Bernd M. Rode
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Sulfur Dioxide ◽  
Ab Initio ◽  
Water Structure ◽  
Dynamics Simulation ◽  
Quantum Mechanical ◽  
Structure And Dynamics ◽  
Charge Field ◽  
Mechanical Charge

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

2013 ◽  
Vol 9 (7) ◽  
pp. 1864 ◽  
Author(s):  
Alexander K. H. Weiss ◽  
Thomas S. Hofer
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Quantum Mechanical ◽  
Charge Field ◽  
Mechanical Charge

Co3+ and Ir3+ in pure liquid ammonia: Structure and dynamics from ab initio quantum mechanical charge field molecular dynamics

2020 ◽  
Vol 306 ◽  
pp. 112205
Author(s):  
Wahyu Dita Saputri ◽  
Salsabila Syani Sulaiman ◽  
Fauzi Ristika Sari ◽  
Sri Sudiono ◽  
Harno Dwi Pranowo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Liquid Ammonia ◽  
Quantum Mechanical ◽  
Pure Liquid ◽  
Structure And Dynamics ◽  
Charge Field ◽  
Mechanical Charge

Quantum mechanical charge field molecular dynamics simulation of the TiO2+ ion in aqueous solution

2007 ◽  
Vol 28 (10) ◽  
pp. 1704-1710 ◽  
Author(s):  
M. Qaiser Fatmi ◽  
Thomas S. Hofer ◽  
Bernhard R. Randolf ◽  
Bernd M. Rode
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Quantum Mechanical ◽  
Charge Field ◽  
Mechanical Charge
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