IrO2 Surface and Nanostructure Stability from First Principles and Variable Charge Force Field Calculations

2015 ◽  
Keyword(s):  
Force Field ◽  
First Principles ◽  
Force Field Calculations ◽  
Variable Charge

Towards accurate prediction of catalytic activity in IrO2 nanoclusters via first principles-based variable charge force field

2015 ◽  
Vol 3 (37) ◽  
pp. 18970-18982 ◽  
Author(s):  
F. G. Sen ◽  
A. Kinaci ◽  
B. Narayanan ◽  
S. K. Gray ◽  
M. J. Davis ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Charge Transfer ◽  
Oxygen Reduction Reaction ◽  
Force Field ◽  
Oxygen Reduction ◽  
First Principles ◽  
Catalytic Properties ◽  
Reduction Reaction ◽  
Accurate Prediction ◽  
Variable Charge

DFT-based variable-charge force field (MS-Q) developed to accurately predicted bulk and nanoscale properties of IrO2. Catalytic properties pertaining to oxygen reduction reaction found to depend on the coordination and charge transfer at the IrO2 nanocluster surface.

Empirical force field calculations on sandalwood odor molecules

1987 ◽  
Vol 22 (5) ◽  
pp. 479-480 ◽  
Author(s):  
Anton Beyer ◽  
Peter Wolschann ◽  
Armin Becker ◽  
Gerhard Buchbauer ◽  
Karin Mraz
Keyword(s):  
Force Field ◽  
Force Field Calculations ◽  
Empirical Force Field ◽  
Empirical Force Field Calculations

A Simple Way to Predict the Products of Topochemical Photoreactions on the Basis of Force Field Calculations

1991 ◽  
Vol 30 (10) ◽  
pp. 1354-1356 ◽  
Author(s):  
Klaus Angermund ◽  
Carl Krüger ◽  
Matthias Nolte ◽  
Ingo Klopp
Keyword(s):  
Force Field ◽  
Force Field Calculations
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