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

Time Dependent ◽

Basis Set ◽

Functional Theory ◽

X Ray ◽

Exchange Correlation ◽

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 ◽

Cited By ~ 26

Author(s):

Yu Zhang ◽

Shaul Mukamel ◽

Munira Khalil ◽

Niranjan Govind

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Emission Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

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 ◽

Cited By ~ 3

Author(s):

Adam A. E. Fouda ◽

Nicholas A. Besley

Keyword(s):

Emission Spectroscopy ◽

Density Functional ◽

Organic Molecules ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

Predictive Quality ◽

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):

Absorption Spectra ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

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 ◽

Time Dependent ◽

Functional Theory ◽

Dinuclear Copper ◽

X Ray ◽

Hirshfeld Surfaces ◽

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):

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

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 ◽

Cited By ~ 14

Author(s):

Nicholas A. Besley

Keyword(s):

Density Functional ◽

Time Dependent ◽

Fast Time ◽

Functional Theory ◽

X Ray ◽

Large Systems ◽

X Ray Absorption ◽

Resonant Inelastic X-ray Scattering Calculations of Transition Metal Complexes Within a Simplified Time-Dependent Density Functional Theory Framework

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00144 ◽

2021 ◽

Author(s):

Daniel R. Nascimento ◽

Elisa Biasin ◽

Benjamin I. Poulter ◽

Munira Khalil ◽

Dimosthenis Sokaras ◽

...

Keyword(s):

Transition Metal ◽

Transition Metal Complexes ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Scattering ◽

Theory Framework ◽

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):

Fine Structure ◽

Short Range ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Evaluation of exchange-correlation functionals for time-dependent density functional theory calculations on metal complexes

Journal of Computational Chemistry ◽

10.1002/jcc.21385 ◽

2009 ◽

pp. NA-NA ◽

Cited By ~ 2

Author(s):

Jason P. Holland ◽

Jennifer C. Green

Keyword(s):

Metal Complexes ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Exchange Correlation ◽

Time-dependent density functional theory calculations for core-excited states: Assessment of standard exchange-correlation functionals and development of a novel hybrid functional

The Journal of Chemical Physics ◽

10.1063/1.2173987 ◽

2006 ◽

Vol 124 (9) ◽

pp. 094105 ◽

Cited By ~ 54

Author(s):

Ayako Nakata ◽

Yutaka Imamura ◽

Takao Otsuka ◽

Hiromi Nakai

Keyword(s):

Excited States ◽

Density Functional ◽

Time Dependent ◽

Hybrid Functional ◽

Functional Theory ◽

Exchange Correlation ◽