Absolute coverage determination of CO on nickel crystal faces: Papers by Erley, Besocke, and Wagner [J. Chem. Phys. 66, 5269 (1977)] and by Klier, Zettlemoyer, and Leidheiser [J. Chem. Phys. 52, 589 (1970)]

1977 ◽  
Vol 67 (11) ◽  
pp. 5409-5410 ◽  
Author(s):  
K. Klier ◽  
A. C. Zettlemoyer ◽  
H. Leidheiser
Keyword(s):  
Chem Phys ◽  
Nickel Crystal

Comment on “First-principles determination of the bonding mechanism and adsorption energy for CO/MgO(001)” [Chem. Phys. Lett. 290 (1998) 255]

1999 ◽  
Vol 306 (3-4) ◽  
pp. 202-204 ◽  
Author(s):  
Francesc Illas ◽  
Gianfranco Pacchioni ◽  
Alexander Pelmenschikov ◽  
Lars G.M. Pettersson ◽  
Roberto Dovesi ◽  
...  
Keyword(s):  
Adsorption Energy ◽  
First Principles ◽  
Chem Phys ◽  
Bonding Mechanism

Erratum: Determination of the particle size required for bulk metallic properties [J. Chem. Phys. 72, 366 (1980)]

1980 ◽  
Vol 72 (12) ◽  
pp. 6820-6820 ◽  
Author(s):  
R. C. Baetzold ◽  
M. G. Mason ◽  
J. F. Hamilton
Keyword(s):  
Particle Size ◽  
Chem Phys

scholarly journals Self-consistent determination of the fictitious temperature in thermally-assisted-occupation density functional theory

RSC Advances ◽  
2017 ◽  
Vol 7 (80) ◽  
pp. 50496-50507 ◽  
Author(s):  
Chih-Ying Lin ◽  
Kerwin Hui ◽  
Jui-Hui Chung ◽  
Jeng-Da Chai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chem Phys ◽  
Functional Theory ◽  
Self Consistent

We propose a self-consistent scheme for the determination of the fictitious temperature in thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys., 2012, 136, 154104].

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