scholarly journals The Influence of Functionals on Density Functional Theory Calculations of the Properties of Reducible Transition Metal Oxide Catalysts

2013 ◽  
Vol 117 (48) ◽  
pp. 25562-25578 ◽  
Author(s):  
Andrew “Bean” Getsoian ◽  
Alexis T. Bell
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Metal Oxide ◽  
Density Functional ◽  
Transition Metal Oxide ◽  
Density Functional Theory Calculations ◽  
Oxide Catalysts ◽  
Metal Oxide Catalysts ◽  
Functional Theory

scholarly journals Detection of adsorbed transition-metal porphyrins by spin-dependent conductance of graphene nanoribbon

RSC Advances ◽  
2017 ◽  
Vol 7 (46) ◽  
pp. 29112-29121 ◽  
Author(s):  
Peter Kratzer ◽  
Sherif Abdulkader Tawfik ◽  
Xiang Yuan Cui ◽  
Catherine Stampfl
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electronic Transport ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Graphene Nanoribbon ◽  
Functional Theory ◽  
Metal Porphyrins

Electronic transport in a zig-zag-edge graphene nanoribbon (GNR) and its modification by adsorbed transition metal porphyrins is studied by means of density functional theory calculations.

scholarly journals The Oxyhydration of Olefin over Transition Metal Oxide Catalysts

1971 ◽  
Vol 44 (1) ◽  
pp. 293-293 ◽  
Author(s):  
Yoshihiko Moro-oka ◽  
Yusaku Takita ◽  
Atsumu Ozaki
Keyword(s):  
Transition Metal ◽  
Metal Oxide ◽  
Transition Metal Oxide ◽  
Oxide Catalysts ◽  
Metal Oxide Catalysts
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