First-Principles Molecular Dynamics Simulations of H2O on α-Al2O3(0001)

2000 ◽  
Vol 104 (23) ◽  
pp. 5527-5540 ◽  
Author(s):  
K. C. Hass ◽  
W. F. Schneider ◽  
A. Curioni ◽  
W. Andreoni
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Α Al2o3 ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics

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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