Sulfur K-edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory of Dithiophosphinate Extractants: Minor Actinide Selectivity and Electronic Structure Correlations

2012 ◽  
Vol 134 (35) ◽  
pp. 14408-14422 ◽  
Author(s):  
Scott R. Daly ◽  
Jason M. Keith ◽  
Enrique R. Batista ◽  
Kevin S. Boland ◽  
David L. Clark ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Time Dependent ◽  
Minor Actinide ◽  
Functional Theory ◽  
X Ray ◽  
Structure Correlations ◽  
X Ray Absorption ◽  
Dependent Density

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).

High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory

2013 ◽  
Vol 15 (48) ◽  
pp. 20911 ◽  
Author(s):  
Frederico A. Lima ◽  
Ragnar Bjornsson ◽  
Thomas Weyhermüller ◽  
Perumalreddy Chandrasekaran ◽  
Pieter Glatzel ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Resolution ◽  
Absorption Spectroscopy ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Absorption ◽  
Dependent Density

Covalency Trends in Group IV Metallocene Dichlorides. Chlorine K-Edge X-Ray Absorption Spectroscopy and Time Dependent-Density Functional Theory

2008 ◽  
Vol 47 (12) ◽  
pp. 5365-5371 ◽  
Author(s):  
Stosh A. Kozimor ◽  
Ping Yang ◽  
Enrique R. Batista ◽  
Kevin S. Boland ◽  
Carol J. Burns ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectroscopy ◽  
Density Functional ◽  
Group Iv ◽  
Time Dependent ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Absorption ◽  
Dependent Density
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