Modeling the Photoelectron Spectra of MoNbO2– Accounting for Spin Contamination in Density Functional Theory

2015 ◽  
Vol 119 (32) ◽  
pp. 8744-8751 ◽  
Author(s):  
Lee M. Thompson ◽  
Hrant P. Hratchian
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Photoelectron Spectra ◽  
Functional Theory ◽  
Spin Contamination

scholarly journals Predicting Core Level Photoelectron Spectra of Amino Acids Using Density Functional Theory

2020 ◽  
Vol 11 (6) ◽  
pp. 2256-2262
Author(s):  
Jo M. Pi ◽  
Martina Stella ◽  
Nathalie K. Fernando ◽  
Aaron Y. Lam ◽  
Anna Regoutz ◽  
...  
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Density Functional ◽  
Core Level ◽  
Photoelectron Spectra ◽  
Functional Theory

XPS experimental and DFT investigations on solid solutions of Mo1−xRexS2 (0 < x < 0.20)

Nanoscale ◽  
2018 ◽  
Vol 10 (21) ◽  
pp. 10232-10240 ◽  
Author(s):  
Svetlana A. Dalmatova ◽  
Anastasiya D. Fedorenko ◽  
Lev N. Mazalov ◽  
Igor P. Asanov ◽  
Alexandra Yu. Ledneva ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid Solutions ◽  
Density Functional ◽  
Photoelectron Spectra ◽  
Functional Theory ◽  
X Ray

The synthesis, characterization, experimental X-ray photoelectron spectra (XPS) and density-functional theory (DFT) investigations on solid solutions of Mo1−xRexS2 (x = 0.05, 0.10, 0.15 and 0.20) are reported herein.

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