Structure and dynamics of high-spin Ru2+ in aqueous solution: Ab initio QM/MM molecular dynamics simulation

2007 ◽  
Vol 332 (1) ◽  
pp. 95-101 ◽  
Author(s):  
Chinapong Kritayakornupong ◽  
Supot Hannongbua
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
High Spin ◽  
Dynamics Simulation ◽  
Structure And Dynamics

Protonation-modulated localization of excess electrons in histidine aqueous solutions revealed by ab initio molecular dynamics simulations: anion-centered versus cation-centered localization

2017 ◽  
Vol 19 (21) ◽  
pp. 13807-13818
Author(s):  
Liang Gao ◽  
Yuxiang Bu
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Ab Initio ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Excess Electrons ◽  
Dynamics Simulations

In this work, we present an ab initio molecular dynamics simulation study on the interaction of an excess electron (EE) with histidine in its aqueous solution.

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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