Conformational dynamics of aqueous hydrogen peroxide from first principles molecular dynamics simulations

2020 ◽  
Vol 22 (48) ◽  
pp. 28286-28296
Author(s):  
Aritri Biswas ◽  
Bhabani S. Mallik
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Peroxide ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Conformational Dynamics ◽  
Aqueous Hydrogen Peroxide ◽  
Structural Alterations ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics

We performed first principles molecular dynamics simulations of a relatively dilute aqueous hydrogen peroxide (H2O2) solution to examine its structural alterations and relevant dynamics upon solvation.

scholarly journals Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations

ACS Catalysis ◽  
2020 ◽  
Vol 10 (15) ◽  
pp. 8904-8915 ◽  
Author(s):  
Stefan A. F. Nastase ◽  
Pieter Cnudde ◽  
Louis Vanduyfhuys ◽  
Kristof De Wispelaere ◽  
Veronique Van Speybroeck ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Mechanistic Insight ◽  
Dynamics Simulations ◽  
Insight Into ◽  
First Principles Molecular Dynamics
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