Prediction of high-valent iron K-edge absorption spectra by time-dependent Density Functional Theory

P. Chandrasekaran; S. Chantal E. Stieber; Terrence J. Collins; Lawrence Que, Jr.; Frank Neese; Serena DeBeer

doi:10.1039/c1dt11331c

Prediction of high-valent iron K-edge absorption spectra by time-dependent Density Functional Theory

Dalton Transactions ◽

10.1039/c1dt11331c ◽

2011 ◽

Vol 40 (42) ◽

pp. 11070 ◽

Cited By ~ 73

Author(s):

P. Chandrasekaran ◽

S. Chantal E. Stieber ◽

Terrence J. Collins ◽

Lawrence Que, Jr. ◽

Frank Neese ◽

...

Keyword(s):

Density Functional Theory ◽

Absorption Spectra ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Edge Absorption ◽

High Valent ◽

Dependent Density

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Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory†

The Journal of Physical Chemistry A ◽

10.1021/jp803174m ◽

2008 ◽

Vol 112 (50) ◽

pp. 12936-12943 ◽

Cited By ~ 191

Author(s):

Serena DeBeer George ◽

Taras Petrenko ◽

Frank Neese

Keyword(s):

Density Functional Theory ◽

Absorption Spectra ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Edge 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) ◽

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 ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

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Absorption spectra of tri-s-triazines: time dependent density functional theory calculations

New Journal of Chemistry ◽

10.1039/b516353f ◽

2006 ◽

Vol 30 (9) ◽

pp. 1307 ◽

Cited By ~ 4

Author(s):

Wenxu Zheng ◽

Ning-Bew Wong ◽

Wai-Kee Li ◽

Anmin Tian

Keyword(s):

Density Functional Theory ◽

Absorption Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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Efficient electron dynamics with the planewave-based real-time time-dependent density functional theory: Absorption spectra, vibronic electronic spectra, and coupled electron-nucleus dynamics

The Journal of Chemical Physics ◽

10.1063/1.3671952 ◽

2011 ◽

Vol 135 (24) ◽

pp. 244112 ◽

Cited By ~ 5

Author(s):

Seung Kyu Min ◽

Yeonchoo Cho ◽

Kwang S. Kim

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Absorption Spectra ◽

Electronic Spectra ◽

Density Functional ◽

Time Dependent ◽

Electron Dynamics ◽

Functional Theory ◽

Dependent Density

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Optical absorption spectra of boron clusters Bn (n = 2–5) for application in nano scintillator – a time dependent density functional theory study

The European Physical Journal B ◽

10.1140/epjb/e2016-70341-x ◽

2016 ◽

Vol 89 (9) ◽

Cited By ~ 4

Author(s):

Rajendra K. Shivade ◽

Brahmananda Chakraborty

Keyword(s):

Density Functional Theory ◽

Optical Absorption ◽

Absorption Spectra ◽

Density Functional ◽

Time Dependent ◽

Optical Absorption Spectra ◽

Density Functional Theory Study ◽

Functional Theory ◽

Boron Clusters ◽

Dependent Density

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Absorption Spectra of Blue-Light-Emitting Oligoquinolines from Time-Dependent Density Functional Theory

The Journal of Physical Chemistry B ◽

10.1021/jp804687j ◽

2008 ◽

Vol 112 (44) ◽

pp. 13701-13710 ◽

Cited By ~ 9

Author(s):

Jianmin Tao ◽

Sergei Tretiak ◽

Jian-Xin Zhu

Keyword(s):

Density Functional Theory ◽

Absorption Spectra ◽

Blue Light ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Light Emitting ◽

Dependent Density

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Absorption Spectra and Photoreactivity of p-Aminobenzophenone by Time-dependent Density Functional Theory

Chinese Journal of Chemical Physics ◽

10.1088/1674-0068/20/03/273-278 ◽

2007 ◽

Vol 20 (3) ◽

pp. 273-278 ◽

Cited By ~ 2

Author(s):

Xue-mei Cheng ◽

Yao Huang ◽

Jian-yi Ma ◽

Xiang-yuan Li

Keyword(s):

Density Functional Theory ◽

Absorption Spectra ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory

Inorganic Chemistry ◽

10.1021/acs.inorgchem.1c02412 ◽

2021 ◽

Author(s):

Lukas Konecny ◽

Jan Vicha ◽

Stanislav Komorovsky ◽

Kenneth Ruud ◽

Michal Repisky

Keyword(s):

Density Functional Theory ◽

Response Time ◽

Absorption Spectra ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

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Investigation of the UV/Visible Absorption Spectra of Merocyanine Dyes Using Time-Dependent Density Functional Theory

The Journal of Physical Chemistry A ◽

10.1021/jp064059p ◽

2006 ◽

Vol 110 (48) ◽

pp. 13007-13013 ◽

Cited By ~ 53

Author(s):

Maxime Guillaume ◽

Benoît Champagne ◽

Freddy Zutterman

Keyword(s):

Density Functional Theory ◽

Absorption Spectra ◽

Density Functional ◽

Time Dependent ◽

Visible Absorption ◽

Functional Theory ◽

Uv Visible ◽

Merocyanine Dyes ◽

Dependent Density

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Photo-absorption spectra of small hydrogenated silicon clusters using the time-dependent density functional theory

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2011.06.011 ◽

2011 ◽

Vol 72 (9) ◽

pp. 1096-1100 ◽

Cited By ~ 9

Author(s):

Juzar Thingna ◽

R. Prasad ◽

S. Auluck

Keyword(s):

Density Functional Theory ◽

Absorption Spectra ◽

Density Functional ◽

Time Dependent ◽

Silicon Clusters ◽

Functional Theory ◽

Hydrogenated Silicon ◽

Dependent Density

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