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

Kallol Ray; Serena DeBeer George; Edward I. Solomon; Karl Wieghardt; Frank Neese

doi:10.1002/chem.200601425

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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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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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):

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 description of giant resonances in transition metal complexes: The photoionization dynamics of Cr(CO)6

Chemical Physics ◽

10.1016/j.chemphys.2009.05.006 ◽

2009 ◽

Vol 361 (1-2) ◽

pp. 49-60 ◽

Cited By ~ 5

Author(s):

M. Stener ◽

G. Fronzoni ◽

P. Decleva

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Time Dependent ◽

Giant Resonances ◽

Functional Theory ◽

Dependent Density

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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):

Density Functional Theory ◽

Transition Metal ◽

Transition Metal Complexes ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Scattering ◽

Theory Framework ◽

Dependent Density

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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 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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Time-dependent density functional theory applied to ligand-field excitations and their circular dichroism in some transition metal complexes

Chemical Physics ◽

10.1016/j.chemphys.2011.03.022 ◽

2011 ◽

Vol 391 (1) ◽

pp. 92-100 ◽

Cited By ~ 20

Author(s):

Mark Rudolph ◽

Tom Ziegler ◽

Jochen Autschbach

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Time Dependent ◽

Ligand Field ◽

Functional Theory ◽

Circular Dichroïsm ◽

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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Predictions of Optical Excitations in Transition-Metal Complexes with Time Dependent-Density Functional Theory: Influence of Basis Sets

Journal of Chemical Theory and Computation ◽

10.1021/ct0500500 ◽

2005 ◽

Vol 1 (5) ◽

pp. 953-962 ◽

Cited By ~ 58

Author(s):

Laurence Petit ◽

Pascale Maldivi ◽

Carlo Adamo

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Time Dependent ◽

Basis Sets ◽

Functional Theory ◽

Optical Excitations ◽

Dependent Density

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Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

Indian Journal Of Applied Research ◽

10.15373/2249555x/nov2012/52 ◽

2011 ◽

Vol 2 (2) ◽

pp. 139-141

Author(s):

Vinita Prajapati ◽

◽

P.L.Verma P.L.Verma ◽

Dhirendra Prajapati ◽

B.K.Gupta B.K.Gupta

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional Calculations ◽

Density Functional

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