Interaction of Alkylamines with Cu Surfaces: A Metal–Organic Many-Body Force Field

2017 ◽  
Vol 121 (40) ◽  
pp. 22531-22541 ◽  
Author(s):  
Shih-Hsien Liu ◽  
Kristen A. Fichthorn
Keyword(s):  
Force Field ◽  
Body Force ◽  
Many Body ◽  
Metal Organic

scholarly journals Extension of the Universal Force Field for Metal–Organic Frameworks

2016 ◽  
Vol 12 (10) ◽  
pp. 5215-5225 ◽  
Author(s):  
Damien E. Coupry ◽  
Matthew A. Addicoat ◽  
Thomas Heine
Keyword(s):  
Force Field ◽  
Metal Organic Frameworks ◽  
Universal Force Field ◽  
Metal Organic

scholarly journals Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal–organic frameworks and in acidic zeolites

2020 ◽  
Vol 22 (14) ◽  
pp. 7577-7585 ◽  
Author(s):  
Florian R. Rehak ◽  
GiovanniMaria Piccini ◽  
Maristella Alessio ◽  
Joachim Sauer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Metal Organic Frameworks ◽  
Many Body ◽  
Functional Theory ◽  
Metal Organic ◽  
The Many ◽  
Acidic Zeolites ◽  
Better Than

Contrary to common believe, for eight adsorption cases, neither D3 or TS are an improvement compared to D2 nor van der Waals functionals or dDsC. Only the many body approaches are slightly better than D2(Ne) which uses Ne parameters for Mg2+ ions.

Stacking-Fault Energy and Many-Body Force Effects in Solid Argon

1966 ◽  
Vol 17 (5) ◽  
pp. 249-250 ◽  
Author(s):  
R. Bullough ◽  
H. R. Glyde ◽  
J. A. Venables
Keyword(s):  
Body Force ◽  
Stacking Fault ◽  
Stacking Fault Energy ◽  
Many Body ◽  
Solid Argon
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