scholarly journals Photocatalytic Water Splitting Cycle in a Dye-Catalyst Supramolecular Complex: Ab Initio Molecular Dynamics Simulations

2019 ◽  
Vol 123 (35) ◽  
pp. 21403-21414 ◽  
Author(s):  
Yang Shao ◽  
Jessica M. de Ruiter ◽  
Huub J. M. de Groot ◽  
Francesco Buda
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Water Splitting ◽  
Supramolecular Complex ◽  
Ab Initio Molecular Dynamics ◽  
Photocatalytic Water Splitting ◽  
Dynamics Simulations

Reaction probability and kinetics of water splitting on the penta-NiAs2 monolayer from an ab initio molecular dynamics investigation

2020 ◽  
Vol 22 (32) ◽  
pp. 18149-18154
Author(s):  
Thi H. Ho ◽  
Hieu C. Dong ◽  
Viet Q Bui ◽  
Yoshiyuki Kawazoe ◽  
Hung M. Le
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Water Splitting ◽  
Ab Initio Molecular Dynamics ◽  
Reaction Probability ◽  
Dynamics Simulations ◽  
Kinetics Of ◽  
Splitting Process

The reaction probability and kinetics of the water splitting process on the penta-NiAs2 monolayer are studied using ab initio molecular dynamics simulations.

Ab Initio Molecular Dynamics Simulations of an Excited State of X-(H2O)3(X = Cl, I) Complex

2005 ◽  
Vol 109 (42) ◽  
pp. 9419-9423 ◽  
Author(s):  
M. Kołaski ◽  
Han Myoung Lee ◽  
Chaeho Pak ◽  
M. Dupuis ◽  
Kwang S. Kim
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
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