scholarly journals Requirements of first-principles calculations of X-ray absorption spectra of liquid water

2016 ◽  
Vol 18 (1) ◽  
pp. 566-583 ◽  
Author(s):  
Thomas Fransson ◽  
Iurii Zhovtobriukh ◽  
Sonia Coriani ◽  
Kjartan T. Wikfeldt ◽  
Patrick Norman ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Liquid Water ◽  
First Principles ◽  
Density Functional ◽  
Time Dependent ◽  
First Principles Calculations ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Absorption ◽  
Dependent Density

Transition-potential and time-dependent density functional theory XAS calculations are presented for water and ice, showing excellent agreement between TDDFT results and experimental spectra.

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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