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Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals
Physical Chemistry Chemical Physics
◽
10.1039/b912718f
◽
2009
◽
Vol 11
(44)
◽
pp. 10350
◽
Cited By ~ 115
Author(s):
Nicholas A. Besley
◽
Michael J. G. Peach
◽
David J. Tozer
Keyword(s):
Density Functional Theory
◽
Fine Structure
◽
Short Range
◽
Density Functional
◽
Density Functional Theory Calculations
◽
Time Dependent
◽
Functional Theory
◽
X Ray
◽
X Ray Absorption
◽
Dependent Density
Download Full-text
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Accurate time-dependent density functional theory calculations of the near edge X-ray absorption fine structure of large systems
Theoretical Chemistry Accounts
◽
10.1007/s00214-012-1267-y
◽
2012
◽
Vol 131
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◽
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Author(s):
Stephen T. Skowron
◽
Nicholas A. Besley
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◽
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◽
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◽
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◽
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◽
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◽
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Time dependent density functional theory study of the near-edge x-ray absorption fine structure of benzene in gas phase and on metal surfaces
The Journal of Chemical Physics
◽
10.1063/1.2967190
◽
2008
◽
Vol 129
(6)
◽
pp. 064705
◽
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Author(s):
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◽
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◽
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◽
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◽
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◽
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◽
Density Functional Theory Study
◽
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◽
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◽
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Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra
Physical Review A
◽
10.1103/physreva.76.022506
◽
2007
◽
Vol 76
(2)
◽
Cited By ~ 41
Author(s):
Guangde Tu
◽
Zilvinas Rinkevicius
◽
Olav Vahtras
◽
Hans Ågren
◽
Ulf Ekström
◽
...
Keyword(s):
Density Functional Theory
◽
Absorption Spectra
◽
Density Functional
◽
Density Functional Theory Calculations
◽
Time Dependent
◽
Functional Theory
◽
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◽
X Ray Absorption
◽
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Time-dependent density functional theory calculations of X-ray absorption
International Journal of Quantum Chemistry
◽
10.1002/qua.10703
◽
2003
◽
Vol 95
(4-5)
◽
pp. 487-492
◽
Cited By ~ 4
Author(s):
J. J. Rehr
◽
A. L. Ankudinov
Keyword(s):
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Density Functional Theory Calculations
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Time Dependent
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Fast Time-Dependent Density Functional Theory Calculations of the X-ray Absorption Spectroscopy of Large Systems
Journal of Chemical Theory and Computation
◽
10.1021/acs.jctc.6b00656
◽
2016
◽
Vol 12
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◽
pp. 5018-5025
◽
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Author(s):
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Keyword(s):
Density Functional Theory
◽
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Density Functional Theory Calculations
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◽
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◽
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Time-Dependent Density Functional Theory Calculations of Ligand K Edge and Metal L Edge X-ray Absorption of a Series of Oxomolybdenum Complexes
The Journal of Physical Chemistry A
◽
10.1021/jp047953u
◽
2004
◽
Vol 108
(40)
◽
pp. 8467-8477
◽
Cited By ~ 16
Author(s):
G. Fronzoni
◽
M. Stener
◽
A. Reduce
◽
P. Decleva
Keyword(s):
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◽
Density Functional
◽
Density Functional Theory Calculations
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Combined Bethe-Saltpeter equations and time-dependent density-functional theory approach for x-ray absorption calculations
Physical Review B
◽
10.1103/physrevb.71.165110
◽
2005
◽
Vol 71
(16)
◽
Cited By ~ 34
Author(s):
A. L. Ankudinov
◽
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◽
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Keyword(s):
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◽
Density Functional
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Time Dependent
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Theory Approach
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X Ray Absorption
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Modeling L2,3-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory
Journal of Chemical Theory and Computation
◽
10.1021/acs.jctc.7b01279
◽
2018
◽
Vol 14
(4)
◽
pp. 1998-2006
◽
Cited By ~ 16
Author(s):
Joseph M. Kasper
◽
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◽
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◽
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Keyword(s):
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Real Time
◽
Density Functional
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Time Dependent
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Functional Theory
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◽
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◽
Two Component
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Modeling L2,3-edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory
The Journal of Chemical Physics
◽
10.1063/1.5091807
◽
2019
◽
Vol 150
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Cited By ~ 9
Author(s):
Torin F. Stetina
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Two dinuclear copper (II) and nickel (II) complexes based on 4‐(diethylamino)salicylaldehyde: X‐ray structures, spectroscopic, electrochemical, antibacterial, Hirshfeld surfaces analyses, and time‐dependent density functional theory calculations
Applied Organometallic Chemistry
◽
10.1002/aoc.6068
◽
2020
◽
Vol 35
(1)
◽
Author(s):
Lan‐Qin Chai
◽
Li‐Yan Xu
◽
Xiao‐Fang Zhang
◽
Yao‐Xin Li
Keyword(s):
Density Functional Theory
◽
Density Functional
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Density Functional Theory Calculations
◽
Time Dependent
◽
Functional Theory
◽
Dinuclear Copper
◽
X Ray
◽
Hirshfeld Surfaces
◽
Dependent Density
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