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

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Density Functional ◽

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Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

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

Physical Chemistry Chemical Physics ◽

10.1039/c3cp53133c ◽

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Time Dependent ◽

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

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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 ◽

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Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

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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 ◽

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Author(s):

Niranjan Govind ◽

Wibe A. de Jong

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Density Functional ◽

Time Dependent ◽

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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) ◽

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Density Functional ◽

Time Dependent ◽

Functional Theory ◽

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X Ray Absorption ◽

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

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Time Dependent ◽

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X Ray ◽

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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 ◽

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pp. 14731-14740 ◽

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Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

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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 ◽

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Time Dependent ◽

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

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

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