Symmetry Breaking and Hydration Structure of Carbonate and Nitrate in Aqueous Solutions: A Study by Ab Initio Quantum Mechanical Charge Field Molecular Dynamics

2011 ◽  
Vol 115 (43) ◽  
pp. 12527-12536 ◽  
Author(s):  
Viwat Vchirawongkwin ◽  
Chinapong Kritayakornupong ◽  
Anan Tongraar ◽  
Bernd M. Rode
Keyword(s):  
Molecular Dynamics ◽  
Symmetry Breaking ◽  
Aqueous Solutions ◽  
Ab Initio ◽  
Quantum Mechanical ◽  
Hydration Structure ◽  
Charge Field ◽  
Mechanical Charge

The Hydration Structure of Sn(II): An ab initio Quantum Mechanical Charge Field Molecular Dynamics Study

2009 ◽  
Vol 113 (13) ◽  
pp. 4372-4378 ◽  
Author(s):  
Len Herald V. Lim ◽  
Thomas S. Hofer ◽  
Andreas B. Pribil ◽  
Bernd M. Rode
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Quantum Mechanical ◽  
Hydration Structure ◽  
Charge Field ◽  
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.

Al(III) Hydration Revisited. An ab Initio Quantum Mechanical Charge Field Molecular Dynamics Study

2008 ◽  
Vol 112 (37) ◽  
pp. 11726-11733 ◽  
Author(s):  
Thomas S. Hofer ◽  
Bernhard R. Randolf ◽  
Bernd M. Rode
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Quantum Mechanical ◽  
Charge Field ◽  
Mechanical Charge
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