L2,3 edge photoabsorption spectra of bulk V2O5: A two components relativistic time dependent density functional theory description with finite cluster model

Giovanna Fronzoni; Renato De Francesco; Mauro Stener

doi:10.1063/1.4769789

L2,3 edge photoabsorption spectra of bulk V2O5: A two components relativistic time dependent density functional theory description with finite cluster model

The Journal of Chemical Physics ◽

10.1063/1.4769789 ◽

2012 ◽

Vol 137 (22) ◽

pp. 224308 ◽

Cited By ~ 10

Author(s):

Giovanna Fronzoni ◽

Renato De Francesco ◽

Mauro Stener

Keyword(s):

Density Functional Theory ◽

Cluster Model ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Relativistic Time ◽

Dependent Density

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Charge-Transfer Excitations in Uranyl Tetrachloride ([UO2Cl4]2–): How Reliable are Electronic Spectra from Relativistic Time-Dependent Density Functional Theory?

The Journal of Physical Chemistry A ◽

10.1021/jp3011266 ◽

2012 ◽

Vol 116 (27) ◽

pp. 7397-7404 ◽

Cited By ~ 33

Author(s):

Paweł Tecmer ◽

Radovan Bast ◽

Kenneth Ruud ◽

Lucas Visscher

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Electronic Spectra ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Relativistic Time ◽

Dependent Density

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Modeling L2,3-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b01279 ◽

2018 ◽

Vol 14 (4) ◽

pp. 1998-2006 ◽

Cited By ~ 16

Author(s):

Joseph M. Kasper ◽

Patrick J. Lestrange ◽

Torin F. Stetina ◽

Xiaosong Li

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

Relativistic Time ◽

Two Component ◽

X Ray Absorption ◽

Dependent Density

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Modeling L2,3-edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.5091807 ◽

2019 ◽

Vol 150 (23) ◽

pp. 234103 ◽

Cited By ~ 9

Author(s):

Torin F. Stetina ◽

Joseph M. Kasper ◽

Xiaosong Li

Keyword(s):

Density Functional Theory ◽

Linear Response ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

Relativistic Time ◽

Two Component ◽

X Ray Absorption ◽

Dependent Density

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Four-component relativistic time-dependent density-functional theory using a stable noncollinear DFT ansatz applicable to both closed- and open-shell systems

The Journal of Chemical Physics ◽

10.1063/1.5121713 ◽

2019 ◽

Vol 151 (18) ◽

pp. 184111 ◽

Cited By ~ 9

Author(s):

Stanislav Komorovsky ◽

Peter J. Cherry ◽

Michal Repisky

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Open Shell ◽

Time Dependent ◽

Functional Theory ◽

Relativistic Time ◽

Dependent Density

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Photoionization of mercury: A relativistic time-dependent density-functional-theory approach

Physical Review A ◽

10.1103/physreva.66.012501 ◽

2002 ◽

Vol 66 (1) ◽

Cited By ~ 16

Author(s):

D. Toffoli ◽

M. Stener ◽

P. Decleva

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Theory Approach ◽

Functional Theory ◽

Relativistic Time ◽

Dependent Density

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A simplified relativistic time-dependent density-functional theory formalism for the calculations of excitation energies including spin-orbit coupling effect

The Journal of Chemical Physics ◽

10.1063/1.2061187 ◽

2005 ◽

Vol 123 (15) ◽

pp. 154102 ◽

Cited By ~ 148

Author(s):

Fan Wang ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Coupling Effect ◽

Time Dependent ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Excitation Energies ◽

Functional Theory ◽

Relativistic Time ◽

Dependent Density

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Theoretical study of the electronic spectra of square-planar platinum (II) complexes based on the two-component relativistic time-dependent density-functional theory

The Journal of Chemical Physics ◽

10.1063/1.2104427 ◽

2005 ◽

Vol 123 (19) ◽

pp. 194102 ◽

Cited By ~ 36

Author(s):

Fan Wang ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Electronic Spectra ◽

Density Functional ◽

Theoretical Study ◽

Time Dependent ◽

Functional Theory ◽

Relativistic Time ◽

Square Planar ◽

Two Component ◽

Dependent Density

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Two-component relativistic time-dependent density functional theory study on spin-forbidden transitions for metal polypyridyl complexes

Chemical Physics Letters ◽

10.1016/j.cplett.2015.06.057 ◽

2015 ◽

Vol 635 ◽

pp. 152-156 ◽

Cited By ~ 8

Author(s):

Yutaka Imamura ◽

Muneaki Kamiya ◽

Takahito Nakajima

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Polypyridyl Complexes ◽

Relativistic Time ◽

Two Component ◽

Forbidden Transitions ◽

Dependent Density

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Effects of Fluorination on Iridium(III) Complex Phosphorescence: Magnetic Circular Dichroism and Relativistic Time-Dependent Density Functional Theory

Inorganic Chemistry ◽

10.1021/ic201899z ◽

2012 ◽

Vol 51 (5) ◽

pp. 2821-2831 ◽

Cited By ~ 40

Author(s):

A. R. G. Smith ◽

M. J. Riley ◽

P. L. Burn ◽

I. R. Gentle ◽

S.-C. Lo ◽

...

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Density Functional ◽

Magnetic Circular Dichroism ◽

Time Dependent ◽

Functional Theory ◽

Relativistic Time ◽

Circular Dichroïsm ◽

Dependent Density

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Theoretical study on spin-forbidden transitions of osmium complexes by two-component relativistic time-dependent density functional theory

Chemical Physics Letters ◽

10.1016/j.cplett.2016.01.018 ◽

2016 ◽

Vol 648 ◽

pp. 60-65 ◽

Cited By ~ 7

Author(s):

Yutaka Imamura ◽

Muneaki Kamiya ◽

Takahito Nakajima

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Theoretical Study ◽

Time Dependent ◽

Functional Theory ◽

Relativistic Time ◽

Two Component ◽

Forbidden Transitions ◽

Osmium Complexes ◽

Dependent Density

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