Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory

Yu Zhang; Shaul Mukamel; Munira Khalil; Niranjan Govind

doi:10.1021/acs.jctc.5b00763

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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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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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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A perspective on the relative merits of time-dependent and time-independent density functional theory in studies of the electron spectra due to transition metal complexes. An illustration through applications to copper tetrachloride and plastocyanin

International Journal of Quantum Chemistry ◽

10.1002/qua.24624 ◽

2014 ◽

Vol 114 (15) ◽

pp. 1019-1029 ◽

Cited By ~ 18

Author(s):

Hristina R. Zhekova ◽

Michael Seth ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electron Spectra

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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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Double core hole valence-to-core x-ray emission spectroscopy: A theoretical exploration using time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.5111141 ◽

2019 ◽

Vol 151 (14) ◽

pp. 144114 ◽

Cited By ~ 5

Author(s):

Yu Zhang ◽

Uwe Bergmann ◽

Robert Schoenlein ◽

Munira Khalil ◽

Niranjan Govind

Keyword(s):

Density Functional Theory ◽

Emission Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Core Hole ◽

Functional Theory ◽

X Ray ◽

Dependent Density

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Time-dependent density functional theory study of the X-ray emission spectroscopy of amino acids and proteins

Chemical Physics Letters ◽

10.1016/j.cplett.2020.137860 ◽

2020 ◽

Vol 757 ◽

pp. 137860

Author(s):

Aleksandra Foerster ◽

Nicholas A. Besley

Keyword(s):

Amino Acids ◽

Density Functional Theory ◽

Emission Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

X Ray ◽

Dependent Density

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The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes

The Journal of Chemical Physics ◽

10.1063/1.4943862 ◽

2016 ◽

Vol 144 (11) ◽

pp. 114104 ◽

Cited By ~ 17

Author(s):

Ian P. E. Roper ◽

Nicholas A. Besley

Keyword(s):

Transition Metal Complexes ◽

Emission Spectroscopy ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Basis Set ◽

Functional Theory ◽

X Ray ◽

Exchange Correlation ◽

Dependent Density

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Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00208 ◽

2021 ◽

Author(s):

Chen Zhou ◽

Dihua Wu ◽

Laura Gagliardi ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Zeeman Effect ◽

Functional Theory ◽

Pair Density

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