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

High Resolution ◽

Absorption Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

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):

Absorption Spectroscopy ◽

Density Functional ◽

Group Iv ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

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):

Absorption Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

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):

Absorption Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

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):

Absorption Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

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):

Absorption Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Time-Dependent Density Functional Theory Study of the X-ray Absorption Spectroscopy of Acetylene, Ethylene, and Benzene on Si(100)

The Journal of Physical Chemistry C ◽

10.1021/jp065160x ◽

2007 ◽

Vol 111 (8) ◽

pp. 3333-3340 ◽

Cited By ~ 61

Author(s):

Nicholas A. Besley ◽

Adam Noble

Keyword(s):

Absorption Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Carbon K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory Examination of Metal–Carbon Bonding in Metallocene Dichlorides

Journal of the American Chemical Society ◽

10.1021/ja405844j ◽

2013 ◽

Vol 135 (39) ◽

pp. 14731-14740 ◽

Cited By ~ 31

Author(s):

Stefan G. Minasian ◽

Jason M. Keith ◽

Enrique R. Batista ◽

Kevin S. Boland ◽

Stosh A. Kozimor ◽

...

Keyword(s):

Absorption Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density ◽

Carbon Bonding

Trends in Covalency for d- and f-Element Metallocene Dichlorides Identified Using Chlorine K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory

Journal of the American Chemical Society ◽

10.1021/ja9015759 ◽

2009 ◽

Vol 131 (34) ◽

pp. 12125-12136 ◽

Cited By ~ 132

Author(s):

Stosh A. Kozimor ◽

Ping Yang ◽

Enrique R. Batista ◽

Kevin S. Boland ◽

Carol J. Burns ◽

...

Keyword(s):

Absorption Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Measuring the Kernel of Time-Dependent Density Functional Theory with X-Ray Absorption Spectroscopy of3dTransition Metals

Physical Review Letters ◽

10.1103/physrevlett.95.253006 ◽

2005 ◽

Vol 95 (25) ◽

Cited By ~ 15

Author(s):

A. Scherz ◽

E. K. U. Gross ◽

H. Appel ◽

C. Sorg ◽

K. Baberschke ◽

...

Keyword(s):

Absorption Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

X-ray Absorption Spectroscopy Combined with Time-Dependent Density Functional Theory Elucidates Differential Substitution Pathways of Au(I) and Au(III) with Zinc Fingers

Inorganic Chemistry ◽

10.1021/acs.inorgchem.7b02406 ◽

2017 ◽

Vol 57 (1) ◽

pp. 218-230 ◽

Cited By ~ 13

Author(s):

Camilla Abbehausen ◽

Raphael Enoque Ferraz de Paiva ◽

Ragnar Bjornsson ◽

Saulo Quintana Gomes ◽

Zhifeng Du ◽

...

Keyword(s):

Absorption Spectroscopy ◽

Density Functional ◽

Zinc Fingers ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

Differential Substitution ◽

X Ray Absorption ◽