Assignment of near-edge x-ray absorption fine structure spectra of metalloporphyrins by means of time-dependent density-functional calculations

Norman Schmidt; Rainer Fink; Wolfgang Hieringer

doi:10.1063/1.3435349

Assignment of near-edge x-ray absorption fine structure spectra of metalloporphyrins by means of time-dependent density-functional calculations

The Journal of Chemical Physics ◽

10.1063/1.3435349 ◽

2010 ◽

Vol 133 (5) ◽

pp. 054703 ◽

Cited By ~ 44

Author(s):

Norman Schmidt ◽

Rainer Fink ◽

Wolfgang Hieringer

Keyword(s):

Fine Structure ◽

Density Functional Calculations ◽

Density Functional ◽

Time Dependent ◽

X Ray ◽

Absorption Fine ◽

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 ◽

Cited By ~ 22

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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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

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Cover Picture: Description of the Ground-State Covalencies of the Bis(dithiolato) Transition-Metal Complexes from X-ray Absorption Spectroscopy and Time-Dependent Density-Functional Calculations (Chem. Eur. J. 10/2007)

Chemistry - A European Journal ◽

10.1002/chem.200790030 ◽

2007 ◽

Vol 13 (10) ◽

pp. 2753-2753 ◽

Cited By ~ 2

Author(s):

Kallol Ray ◽

Serena DeBeer George ◽

Edward I. Solomon ◽

Karl Wieghardt ◽

Frank Neese

Keyword(s):

Transition Metal ◽

Transition Metal Complexes ◽

Ground State ◽

Density Functional Calculations ◽

Density Functional ◽

Time Dependent ◽

X Ray ◽

Picture Description ◽

X Ray Absorption ◽

Dependent Density

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Geometric and Electrostatic Study of the [4Fe-4S] Cluster of Adenosine-5′-Phosphosulfate Reductase from Broken Symmetry Density Functional Calculations and Extended X-ray Absorption Fine Structure Spectroscopy

Inorganic Chemistry ◽

10.1021/ic200446c ◽

2011 ◽

Vol 50 (14) ◽

pp. 6610-6625 ◽

Cited By ~ 17

Author(s):

Devayani P. Bhave ◽

Wen-Ge Han ◽

Samuel Pazicni ◽

James E. Penner-Hahn ◽

Kate S. Carroll ◽

...

Keyword(s):

Fine Structure ◽

Density Functional Calculations ◽

Density Functional ◽

Broken Symmetry ◽

X Ray ◽

Absorption Fine ◽

X Ray Absorption

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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) ◽

Cited By ~ 7

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 calculations of ligand K-edge X-ray absorption spectra

Inorganica Chimica Acta ◽

10.1016/j.ica.2007.05.046 ◽

2008 ◽

Vol 361 (4) ◽

pp. 965-972 ◽

Cited By ~ 155

Author(s):

Serena DeBeer George ◽

Taras Petrenko ◽

Frank Neese

Keyword(s):

Absorption Spectra ◽

Density Functional Calculations ◽

Density Functional ◽

Time Dependent ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

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Description of the Ground-State Covalencies of the Bis(dithiolato) Transition-Metal Complexes from X-ray Absorption Spectroscopy and Time-Dependent Density-Functional Calculations

Chemistry - A European Journal ◽

10.1002/chem.200601425 ◽

2007 ◽

Vol 13 (10) ◽

pp. 2783-2797 ◽

Cited By ~ 151

Author(s):

Kallol Ray ◽

Serena DeBeer George ◽

Edward I. Solomon ◽

Karl Wieghardt ◽

Frank Neese

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Ground State ◽

Density Functional Calculations ◽

Density Functional ◽

Time Dependent ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

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X-ray Absorption Spectroscopy of Titanium Oxide by Time Dependent Density Functional Calculations

The Journal of Physical Chemistry B ◽

10.1021/jp057353a ◽

2006 ◽

Vol 110 (20) ◽

pp. 9899-9907 ◽

Cited By ~ 37

Author(s):

G. Fronzoni ◽

R. De Francesco ◽

M. Stener ◽

M. Causà

Keyword(s):

Titanium Oxide ◽

Absorption Spectroscopy ◽

Density Functional Calculations ◽

Density Functional ◽

Time Dependent ◽

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) ◽

Cited By ~ 34

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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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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