Interfacial structures and acidity constants of goethite from first principles molecular dynamics simulations

2021 ◽  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Acidity Constants ◽  
Interfacial Structures ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics

scholarly journals Acidity constants of lumiflavin from first principles molecular dynamics simulations

2014 ◽  
Vol 16 (35) ◽  
pp. 18993-19000 ◽  
Author(s):  
Murat Kılıç ◽  
Bernd Ensing
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Acidity Constants ◽  
Redox States ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics

DFT-based molecular dynamics simulations predict the acidity of lumiflavin in different redox states.

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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