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

G. Fronzoni; R. De Francesco; M. Stener; M. Causà

doi:10.1021/jp057353a

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

High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory

Physical Chemistry Chemical Physics ◽

10.1039/c3cp53133c ◽

2013 ◽

Vol 15 (48) ◽

pp. 20911 ◽

Cited By ~ 47

Author(s):

Frederico A. Lima ◽

Ragnar Bjornsson ◽

Thomas Weyhermüller ◽

Perumalreddy Chandrasekaran ◽

Pieter Glatzel ◽

...

Keyword(s):

Density Functional Theory ◽

High Resolution ◽

Absorption Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

Covalency Trends in Group IV Metallocene Dichlorides. Chlorine K-Edge X-Ray Absorption Spectroscopy and Time Dependent-Density Functional Theory

Inorganic Chemistry ◽

10.1021/ic8004932 ◽

2008 ◽

Vol 47 (12) ◽

pp. 5365-5371 ◽

Cited By ~ 39

Author(s):

Stosh A. Kozimor ◽

Ping Yang ◽

Enrique R. Batista ◽

Kevin S. Boland ◽

Carol J. Burns ◽

...

Keyword(s):

Density Functional Theory ◽

Absorption Spectroscopy ◽

Density Functional ◽

Group Iv ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

Simulating Cl K-edge X-ray absorption spectroscopy in MCl6 2− (M = U, Np, Pu) complexes and UOCl5 − using time-dependent density functional theory

Theoretical Chemistry Accounts ◽

10.1007/s00214-014-1463-z ◽

2014 ◽

Vol 133 (4) ◽

Cited By ~ 8

Author(s):

Niranjan Govind ◽

Wibe A. de Jong

Keyword(s):

Density Functional Theory ◽

Absorption Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

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

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

Time-dependent density functional theory applied to x-ray absorption spectroscopy

Physical Review B ◽

10.1103/physrevb.85.155121 ◽

2012 ◽

Vol 85 (15) ◽

Cited By ~ 31

Author(s):

Oana Bunău ◽

Yves Joly

Keyword(s):

Density Functional Theory ◽

Absorption Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

Simulating Cl K-edge X-ray absorption spectroscopy in MCl6 2- (M = U, Np, Pu) complexes and UOCl5 - using time-dependent density functional theory

Highlights in Theoretical Chemistry - Thom H. Dunning, Jr. ◽

10.1007/978-3-662-47051-0_22 ◽

2014 ◽

pp. 247-253

Author(s):

Niranjan Govind ◽

Wibe A. de Jong

Keyword(s):

Density Functional Theory ◽

Absorption Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

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

Determining Relative f and d Orbital Contributions to M–Cl Covalency in MCl62– (M = Ti, Zr, Hf, U) and UOCl5– Using Cl K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory

Journal of the American Chemical Society ◽

10.1021/ja2105015 ◽

2012 ◽

Vol 134 (12) ◽

pp. 5586-5597 ◽

Cited By ~ 131

Author(s):

Stefan G. Minasian ◽

Jason M. Keith ◽

Enrique R. Batista ◽

Kevin S. Boland ◽

David L. Clark ◽

...

Keyword(s):

Density Functional Theory ◽

Absorption Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

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