scholarly journals Analysis of X-Ray Photoelectron Spectra of Silicon-Based Polymers by deMon Density-Functional Calculations Using Model Molecules

1998 ◽  
Vol 30 (2) ◽  
pp. 142-148 ◽  
Author(s):  
Shigeki Kuroki ◽  
Kazunaka Endo ◽  
Shigehiro Maeda ◽  
Delano P Chong ◽  
Patrick Duffy
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Photoelectron Spectra ◽  
X Ray ◽  
Silicon Based

Analysis of X-ray Photoelectron Spectra of Eight Polymers by deMon Density-Functional Calculations Using the Model Oligomers

1996 ◽  
Vol 100 (50) ◽  
pp. 19455-19460 ◽  
Author(s):  
Kazunaka Endo ◽  
Yasuo Kaneda ◽  
Hiroyuki Okada ◽  
Delano P. Chong ◽  
Patrick Duffy
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Photoelectron Spectra ◽  
X Ray

scholarly journals Synthesis, Structures and Co-Crystallizations of Perfluorophenyl Substituted β-Diketone and Triketone Compounds

Crystals ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 175 ◽  
Author(s):  
Takumi Kusakawa ◽  
Shunichiro Sakai ◽  
Kyosuke Nakajima ◽  
Hidetaka Yuge ◽  
Izabela Rzeznicka ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Elemental Analysis ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Perfluorinated Compounds ◽  
Molecular Conformations ◽  
X Ray

Perfluorophenyl-substituted compounds, 3-hydroxy-1,3-bis(pentafluorophenyl)-2- propen-1-one (H1) and 1,5-dihydroxy-1,5-bis(pentafluorophenyl)-1,4-pentadien-3-one (H22), were prepared in 56 and 30% yields, respectively, and only the enol forms were preferentially obtained among the keto-enol tautomerism. Molecular conformations and tautomerism of the fluorine-substituted compounds were certified based on X-ray crystallographic studies and density functional calculations. The solvent dependency of the absorption spectra was only observed for the fluorinated compounds. The compounds H1 and H22 quantitatively formed co-crystals with the corresponding non-perfluorinated compounds, dibenzoylmethane (H3) and 1,5-dihydroxy-1,5-diphenyl-1,4-pentadien-3-one (H24), respectively, through the arene–perfluoroarene interaction to give the 1:1 co-crystals H1•H3 and H22•H24, which were characterized by X-ray crystallographic and elemental analysis studies.

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.

scholarly journals Clusters binding to the graphene moiré on Ir(111): X-ray photoemission compared to density functional calculations

2012 ◽  
Vol 85 (3) ◽  
Author(s):  
Jan Knudsen ◽  
Peter J. Feibelman ◽  
Timm Gerber ◽  
Elin Grånäs ◽  
Karina Schulte ◽  
...  
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
X Ray

Structure of Ca(BD4)2β-Phase from Combined Neutron and Synchrotron X-ray Powder Diffraction Data and Density Functional Calculations

2008 ◽  
Vol 112 (27) ◽  
pp. 8042-8048 ◽  
Author(s):  
F. Buchter ◽  
Z. Łodziana ◽  
A. Remhof ◽  
O. Friedrichs ◽  
A. Borgschulte ◽  
...  
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Powder Diffraction Data ◽  
X Ray
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