Development of open-boundary cluster model approach for electrochemical systems and its application to Ag+ adsorption on Au(111) and Ag(111) electrodes

2013 ◽  
Vol 139 (10) ◽  
pp. 104101 ◽  
Author(s):  
Kenji Iida ◽  
Tomokazu Yasuike ◽  
Katsuyuki Nobusada
Keyword(s):  
Cluster Model ◽  
Open Boundary ◽  
Electrochemical Systems ◽  
Model Approach

Ir5dstate ofCuIr2S4: A cluster-model approach

2003 ◽  
Vol 68 (19) ◽  
Author(s):  
K. Kitamoto ◽  
Y. Taguchi ◽  
K. Mimura ◽  
K. Ichikawa ◽  
O. Aita ◽  
...  
Keyword(s):  
Cluster Model ◽  
Model Approach

Cluster-model DFT simulations of the infrared spectra of triazine-based molecular crystals

2018 ◽  
Vol 20 (32) ◽  
pp. 20779-20784 ◽  
Author(s):  
Xiaohong Yuan ◽  
Kun Luo ◽  
Nan Liu ◽  
Xueqiang Ji ◽  
Chao Liu ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ir Spectra ◽  
Infrared Spectra ◽  
Cluster Model ◽  
Molecular Crystals ◽  
Dft Simulations ◽  
Independent Molecules ◽  
Model Approach

A cluster-model approach is developed to simulate the IR spectra of triazine-based molecular crystals, and the distinct hydrogen-bonding environments of the crystallographically independent molecules can be clearly revealed.

scholarly journals Multiple scattering of electrons in solids and molecules: A cluster-model approach

2001 ◽  
Vol 63 (7) ◽  
Author(s):  
F. J. García de Abajo ◽  
M. A. Van Hove ◽  
C. S. Fadley
Keyword(s):  
Multiple Scattering ◽  
Cluster Model ◽  
Model Approach
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