Improving the predictive quality of time‐dependent density functional theory calculations of the X‐ray emission spectroscopy of organic molecules

Journal of Computational Chemistry ◽

10.1002/jcc.26153 ◽

2020 ◽

Vol 41 (11) ◽

pp. 1081-1090 ◽

Author(s):

Adam A. E. Fouda ◽

Nicholas A. Besley

Keyword(s):

Emission Spectroscopy ◽

Density Functional ◽

Organic Molecules ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

Predictive Quality ◽

Dependent Density

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The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes

The Journal of Chemical Physics ◽

10.1063/1.4943862 ◽

2016 ◽

Vol 144 (11) ◽

pp. 114104 ◽

Author(s):

Ian P. E. Roper ◽

Nicholas A. Besley

Keyword(s):

Transition Metal Complexes ◽

Emission Spectroscopy ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Basis Set ◽

Functional Theory ◽

X Ray ◽

Exchange Correlation ◽

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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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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Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00763 ◽

2015 ◽

Vol 11 (12) ◽

pp. 5804-5809 ◽

Author(s):

Yu Zhang ◽

Shaul Mukamel ◽

Munira Khalil ◽

Niranjan Govind

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Emission Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

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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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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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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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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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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Double core hole valence-to-core x-ray emission spectroscopy: A theoretical exploration using time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.5111141 ◽

2019 ◽

Vol 151 (14) ◽

pp. 144114 ◽

Author(s):

Yu Zhang ◽

Uwe Bergmann ◽

Robert Schoenlein ◽

Munira Khalil ◽

Niranjan Govind

Keyword(s):

Density Functional Theory ◽

Emission Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Core Hole ◽

Functional Theory ◽

X Ray ◽

Dependent Density

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