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

Hydration of iron–porphyrins: ab initio quantum mechanical charge field molecular dynamics simulation study

2017 ◽  
Vol 19 (45) ◽  
pp. 30822-30833 ◽  
Author(s):  
Syed Tarique Moin ◽  
Thomas S. Hofer
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Md Simulation ◽  
Dynamics Simulation ◽  
Quantum Mechanical ◽  
Simulation Approach ◽  
Iron Porphyrins ◽  
Charge Field ◽  
Mechanical Charge

The ab initio quantum mechanical charge field molecular dynamics (QMCF-MD) simulation approach was successfully applied to Fe2+–P and Fe3+–P in water to evaluate their structural, dynamical and energetic properties.

Structural and Dynamical Aspects of the Unsymmetric Hydration of Sb(III): An ab initio Quantum Mechanical Charge Field Molecular Dynamics Simulation

2010 ◽  
Vol 49 (5) ◽  
pp. 2132-2140 ◽  
Author(s):  
Len Herald V. Lim ◽  
Anirban Bhattacharjee ◽  
S. Sikander Asam ◽  
Thomas S. Hofer ◽  
Bernhard R. Randolf ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Dynamics Simulation ◽  
Quantum Mechanical ◽  
Charge Field ◽  
Mechanical Charge

Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation (QMCF-MD) of Bi3+ in Water

2012 ◽  
Vol 116 (30) ◽  
pp. 8008-8014 ◽  
Author(s):  
Ajmal Khan ◽  
Alexander K. H. Weiss ◽  
Reaz Uddin ◽  
Bernhard R. Randolf ◽  
Bernd Michael Rode ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Dynamics Simulation ◽  
Quantum Mechanical ◽  
Charge Field ◽  
Mechanical Charge
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