Structure and Dynamics of Hydrated Ag (I): Ab Initio Quantum Mechanical-Molecular Mechanical Molecular Dynamics Simulation

2003 ◽  
Vol 107 (17) ◽  
pp. 3132-3138 ◽  
Author(s):  
Ria Armunanto ◽  
Christian F. Schwenk ◽  
Bernd M. Rode
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Dynamics Simulation ◽  
Quantum Mechanical ◽  
Structure And Dynamics

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.

Characterization of structure and dynamics of an aqueous scandium(iii) ion by an extended ab initio QM/MM molecular dynamics simulation

2012 ◽  
Vol 41 (38) ◽  
pp. 11889 ◽  
Author(s):  
Viwat Vchirawongkwin ◽  
Chinapong Kritayakornupong ◽  
Anan Tongraar ◽  
Bernd M. Rode
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Dynamics Simulation ◽  
Structure And Dynamics
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