scholarly journals Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra

2018 ◽  
Vol 15 (1) ◽  
pp. 477-489 ◽  
Author(s):  
Meiyuan Guo ◽  
Erik Källman ◽  
Rahul V. Pinjari ◽  
Rafael C. Couto ◽  
Lasse Kragh Sørensen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Heme Iron ◽  
X Ray ◽  
Ab Initio Modeling ◽  
X Ray Absorption

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

Ab-initio method for X-ray absorption spectra simulation of hydride molecular ions

2017 ◽  
Author(s):  
Alessandra Puglisi ◽  
Nicolas Sisourat ◽  
Stéphane Carniato
Keyword(s):  
Ab Initio ◽  
Absorption Spectra ◽  
Molecular Ions ◽  
Ab Initio Method ◽  
X Ray ◽  
X Ray Absorption

Electronic structure of C60F36 studied by quantum-chemical modeling of experimental photoemission and x-ray absorption spectra

2009 ◽  
Vol 130 (1) ◽  
pp. 014704 ◽  
Author(s):  
L. G. Bulusheva ◽  
A. V. Okotrub ◽  
V. V. Shnitov ◽  
V. V. Bryzgalov ◽  
O. V. Boltalina ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
Quantum Chemical ◽  
Quantum Chemical Modeling ◽  
Chemical Modeling ◽  
X Ray ◽  
X Ray Absorption

Bulk and Surface Electronic Structure of GaN Measured Using Angle-Resolved Photoemission, Soft X-ray Emission and Soft X-ray Absorption

1996 ◽  
Vol 449 ◽  
Author(s):  
Kevin E. Smith ◽  
Sarnjeet S Dhesi ◽  
Laurent-C. Duda ◽  
Cristian B Stagarescu ◽  
J. H. Guo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Valence Band ◽  
Absorption Spectra ◽  
Conduction Band ◽  
Brillouin Zone ◽  
Emission Spectra ◽  
Partial Density ◽  
High Symmetry ◽  
X Ray ◽  
X Ray Absorption

ABSTRACTThe electronic structure of thin film wurtzite GaN has been studied using a combination of angle resolved photoemission, soft x-ray absorption and soft x-ray emission spectroscopies. We have measured the bulk valence and conduction band partial density of states by recording Ga L- and N K- x-ray emission and absorption spectra. We compare the x-ray spectra to a recent ab initio calculation and find good overall agreement. The x-ray emission spectra reveal that the top of the valence band is dominated by N 2p states, while the x-ray absorption spectra show the bottom of the conduction band as a mixture of Ga 4s and N 2p states, again in good agreement with theory. However, due to strong dipole selection rules we can also identify weak hybridization between Ga 4s- and N 2p-states in the valence band. Furthermore, a component to the N K-emission appears at approximately 19.5 eV below the valence band maximum and can be identified as due to hybridization between N 2p and Ga 3d states. We report preliminary results of a study of the full dispersion of the bulk valence band states along high symmetry directions of the bulk Brillouin zone as measured using angle resolved photoemission. Finally, we tentatively identify a non-dispersive state at the top of the valence band in parts of the Brillouin zone as a surface state.

Comparison of the Sn L edge X-ray absorption spectra and the corresponding electronic structure in Sn, SnO, and SnO2

2004 ◽  
Vol 135 (2-3) ◽  
pp. 155-158 ◽  
Author(s):  
Zhenlin Liu ◽  
Katsumi Handa ◽  
Kazuki Kaibuchi ◽  
Yoichi Tanaka ◽  
Jun Kawai
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
X Ray ◽  
X Ray Absorption

The K edges of the heme iron in the x-ray absorption spectra of native and carboxymethylated cytochrome c

1981 ◽  
Vol 15 (2) ◽  
pp. 179-184 ◽  
Author(s):  
Alfredo Colosimo ◽  
Maurizio Brunori ◽  
Francesco Andreasi ◽  
Settimio Mobilio
Keyword(s):  
Cytochrome C ◽  
Absorption Spectra ◽  
Heme Iron ◽  
X Ray ◽  
X Ray Absorption

Ab Initio Study of Covalency in the Ground versus Core-Excited States and X-ray Absorption Spectra of Actinide Complexes

2018 ◽  
Vol 9 (18) ◽  
pp. 5583-5591 ◽  
Author(s):  
Dumitru-Claudiu Sergentu ◽  
Thomas J. Duignan ◽  
Jochen Autschbach
Keyword(s):  
Ab Initio ◽  
Absorption Spectra ◽  
Excited States ◽  
Ab Initio Study ◽  
X Ray ◽  
X Ray Absorption
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