Calibration of Scalar Relativistic Density Functional Theory for the Calculation of Sulfur K-Edge X-ray Absorption Spectra

2010 ◽  
Vol 49 (4) ◽  
pp. 1849-1853 ◽  
Author(s):  
Serena DeBeer George ◽  
Frank Neese
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Operando XANES from first-principles and its application to iridium oxide

2020 ◽  
Vol 22 (19) ◽  
pp. 10807-10818 ◽  
Author(s):  
Francesco Nattino ◽  
Nicola Marzari
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Applied Potential ◽  
Functional Theory ◽  
X Ray ◽  
Continuum Description ◽  
X Ray Absorption

Density-functional theory calculations augmented with a continuum description of the electrochemical environment are implemented to simulated X-ray absorption spectra as a function of the applied potential.

scholarly journals Simulation of X-ray absorption spectra with orthogonality constrained density functional theory

2015 ◽  
Vol 17 (22) ◽  
pp. 14360-14374 ◽  
Author(s):  
Wallace D. Derricotte ◽  
Francesco A. Evangelista
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectrum ◽  
Absorption Spectra ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Absorption

Orthogonality constrained density functional theory is used to predict the near-edge X-ray absorption spectrum of adenine and thymine.

scholarly journals Gauging aromatic conjugation and charge delocalization in the aryl silanes PhnSiH4−n (n = 0–4), with silicon K-edge XAS and TDDFT

2020 ◽  
Vol 49 (37) ◽  
pp. 13176-13184
Author(s):  
Nicholas A. Phillips ◽  
Patrick W. Smith ◽  
T. Don Tilley ◽  
Stefan G. Minasian
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Absorption Spectra ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Charge Delocalization ◽  
X Ray ◽  
X Ray Absorption ◽  
Dependent Density

Si K-edge X-ray absorption spectra (XAS) have been measured experimentally and calculated using time-dependent density functional theory (TDDFT) to investigate electronic structure in aryl silanes, PhnSiH4−n (n = 0–4).

scholarly journals Non-empirical calculation of X-ray magnetic circular dichroism in lanthanide compounds

2019 ◽  
Vol 55 (20) ◽  
pp. 2988-2991 ◽  
Author(s):  
Harry Ramanantoanina ◽  
Michał Studniarek ◽  
Niéli Daffé ◽  
Jan Dreiser
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Density Functional ◽  
Magnetic Circular Dichroism ◽  
Ligand Field ◽  
Functional Theory ◽  
X Ray ◽  
Field Density ◽  
Linearly Polarized ◽  
X Ray Absorption

Ligand-field density functional theory is shown to perform well for the calculation of circularly and linearly polarized X-ray absorption spectra.

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