A systematic study of rare gas atoms encapsulated in small fullerenes using dispersion corrected density functional theory

2014 ◽  
Vol 36 (2) ◽  
pp. 88-96 ◽  
Author(s):  
Rebecca Sure ◽  
Ralf Tonner ◽  
Peter Schwerdtfeger
Keyword(s):  
Density Functional Theory ◽  
Systematic Study ◽  
Density Functional ◽  
Rare Gas ◽  
Functional Theory ◽  
Rare Gas Atoms

scholarly journals Adsorption of rare-gas atoms on Cu(111) and Pb(111) surfaces by van der Waals corrected density functional theory

2012 ◽  
Vol 85 (16) ◽  
Author(s):  
Pier Luigi Silvestrelli ◽  
Alberto Ambrosetti ◽  
Sonja Grubisiĉ ◽  
Francesco Ancilotto
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Rare Gas ◽  
Functional Theory ◽  
Rare Gas Atoms

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
Sign in / Sign up

Export Citation Format

Share Document