scholarly journals A systematic study on Pt based, subnanometer-sized alloy cluster catalysts for alkane dehydrogenation: effects of intermetallic interaction

2016 ◽  
Vol 18 (16) ◽  
pp. 10906-10917 ◽  
Author(s):  
Andreas W. Hauser ◽  
Paul R. Horn ◽  
Martin Head-Gordon ◽  
Alexis T. Bell
Keyword(s):  
Density Functional Theory ◽  
Systematic Study ◽  
Density Functional ◽  
Bimetallic Nanoparticles ◽  
Cluster Models ◽  
Functional Theory ◽  
Alkane Dehydrogenation ◽  
Alloy Cluster

The dehydrogenation of propane over platinum-based bimetallic nanoparticles is analyzed by the application of density functional theory to a series of tetrahedral Pt3X cluster models.

scholarly journals A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory

2015 ◽  
Vol 113 (17-18) ◽  
pp. 2842-2854 ◽  
Author(s):  
Arindam Bankura ◽  
Biswajit Santra ◽  
Robert A. DiStasio ◽  
Charles W. Swartz ◽  
Michael L. Klein ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Systematic Study ◽  
Density Functional ◽  
Van Der Waals ◽  
Chloride Ion ◽  
Ion Solvation ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Hybrid Density Functional

scholarly journals Optical and Magnetic Excitations of Metal-Encapsulating Si Cages: A Systematic Study by Time-Dependent Density Functional Theory

2014 ◽  
Vol 118 (21) ◽  
pp. 11377-11384 ◽  
Author(s):  
Micael J. T. Oliveira ◽  
Paulo V. C. Medeiros ◽  
José R. F. Sousa ◽  
Fernando Nogueira ◽  
Gueorgui K. Gueorguiev
Keyword(s):  
Density Functional Theory ◽  
Systematic Study ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Magnetic Excitations ◽  
Dependent Density
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