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 (10) ◽

pp. 5018-5025 ◽

Author(s):

Nicholas A. Besley

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Fast Time ◽

Functional Theory ◽

X Ray ◽

Large Systems ◽

X Ray Absorption ◽

Dependent Density

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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 (9) ◽

Author(s):

Stephen T. Skowron ◽

Nicholas A. Besley

Keyword(s):

Density Functional Theory ◽

Fine Structure ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

Large Systems ◽

X Ray Absorption ◽

Dependent Density

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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) ◽

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 ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

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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 ◽

Author(s):

J. J. Rehr ◽

A. L. Ankudinov

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

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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 ◽

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

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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 ◽

Author(s):

G. Fronzoni ◽

M. Stener ◽

A. Reduce ◽

P. Decleva

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

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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) ◽

Author(s):

A. L. Ankudinov ◽

Y. Takimoto ◽

J. J. Rehr

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Theory Approach ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

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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 ◽

Author(s):

Frans A. Asmuruf ◽

Nicholas A. Besley

Keyword(s):

Density Functional Theory ◽

Fine Structure ◽

Gas Phase ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

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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 ◽

Author(s):

Joseph M. Kasper ◽

Patrick J. Lestrange ◽

Torin F. Stetina ◽

Xiaosong Li

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

Relativistic Time ◽

Two Component ◽

X Ray Absorption ◽

Dependent Density

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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 (23) ◽

pp. 234103 ◽

Author(s):

Torin F. Stetina ◽

Joseph M. Kasper ◽

Xiaosong Li

Keyword(s):

Density Functional Theory ◽

Linear Response ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

Relativistic Time ◽

Two Component ◽

X Ray Absorption ◽

Dependent Density

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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 ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Dinuclear Copper ◽

X Ray ◽

Hirshfeld Surfaces ◽

Dependent Density

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