Efficient simulation of near-edge x-ray absorption fine structure (NEXAFS) in density-functional theory: Comparison of core-level constraining approaches

Georg S. Michelitsch; Karsten Reuter

doi:10.1063/1.5083618

Efficient simulation of near-edge x-ray absorption fine structure (NEXAFS) in density-functional theory: Comparison of core-level constraining approaches

The Journal of Chemical Physics ◽

10.1063/1.5083618 ◽

2019 ◽

Vol 150 (7) ◽

pp. 074104 ◽

Cited By ~ 12

Author(s):

Georg S. Michelitsch ◽

Karsten Reuter

Keyword(s):

Density Functional Theory ◽

Fine Structure ◽

Density Functional ◽

Core Level ◽

Functional Theory ◽

X Ray ◽

Efficient Simulation ◽

Absorption Fine ◽

Theory Comparison ◽

X Ray Absorption

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Predictions of Pre-edge Features in Time-Resolved Near-Edge X-ray Absorption Fine Structure Spectroscopy from Hole–Hole Tamm–Dancoff-Approximated Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00478 ◽

2021 ◽

Author(s):

Edward G. Hohenstein ◽

Jimmy K. Yu ◽

Christoph Bannwarth ◽

Nanna Holmgaard List ◽

Alexander C. Paul ◽

...

Keyword(s):

Density Functional Theory ◽

Fine Structure ◽

Density Functional ◽

Functional Theory ◽

Time Resolved ◽

X Ray ◽

Absorption Fine ◽

Edge Features ◽

X Ray Absorption

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The near-edge X-ray-absorption fine-structure of O2 chemisorbed on Ag(110) surface studied by density functional theory

Surface Science ◽

10.1016/j.susc.2013.06.013 ◽

2013 ◽

Vol 616 ◽

pp. 178-185 ◽

Cited By ~ 3

Author(s):

Oscar Baseggio ◽

Michele Romeo ◽

Giovanna Fronzoni ◽

Mauro Stener

Keyword(s):

Density Functional Theory ◽

Fine Structure ◽

Density Functional ◽

Functional Theory ◽

X Ray ◽

Absorption Fine ◽

X Ray Absorption

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Preferential Location of Coinage Metal Dopants (M = Ag or Cu) in [Au25–xMx(SC2H4Ph)18]−(x∼ 1) As Determined by Extended X-ray Absorption Fine Structure and Density Functional Theory Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp5085372 ◽

2014 ◽

Vol 118 (43) ◽

pp. 25284-25290 ◽

Cited By ~ 69

Author(s):

Seiji Yamazoe ◽

Wataru Kurashige ◽

Katsuyuki Nobusada ◽

Yuichi Negishi ◽

Tatsuya Tsukuda

Keyword(s):

Density Functional Theory ◽

Fine Structure ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Coinage Metal ◽

X Ray ◽

Absorption Fine ◽

Preferential Location ◽

X Ray Absorption

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Facet and Phase-dependent Electroanalysis Performance of Nanocrystals in PTS Monitoring: Demonstrated by Density Functional Theory X-ray Absorption Fine Structure Spectroscopy

Persistent Toxic Substances Monitoring ◽

10.1002/9783527344109.ch6 ◽

2018 ◽

pp. 195-261

Author(s):

Wen-Yi Zhou ◽

Xing-Jiu Huang

Keyword(s):

Density Functional Theory ◽

Fine Structure ◽

Density Functional ◽

Functional Theory ◽

X Ray ◽

Absorption Fine ◽

X Ray Absorption ◽

Theory X

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Dopant activation mechanism of Bi wire-δ-doping into Si crystal, investigated with wavelength dispersive fluorescence x-ray absorption fine structure and density functional theory

Journal of Physics Condensed Matter ◽

10.1088/1361-648x/aa6180 ◽

2017 ◽

Vol 29 (15) ◽

pp. 155001 ◽

Cited By ~ 2

Author(s):

Koichi Murata ◽

Christopher Kirkham ◽

Masaru Shimomura ◽

Kiyofumi Nitta ◽

Tomoya Uruga ◽

...

Keyword(s):

Density Functional Theory ◽

Fine Structure ◽

Density Functional ◽

Activation Mechanism ◽

Functional Theory ◽

Dopant Activation ◽

X Ray ◽

Absorption Fine ◽

X Ray Absorption

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C–C bond unsaturation degree in monosubstituted ferrocenes for molecular electronics investigated by a combined near-edge x-ray absorption fine structure, x-ray photoemission spectroscopy, and density functional theory approach

The Journal of Chemical Physics ◽

10.1063/1.3698283 ◽

2012 ◽

Vol 136 (13) ◽

pp. 134308 ◽

Cited By ~ 5

Author(s):

A. Boccia ◽

V. Lanzilotto ◽

A. G. Marrani ◽

S. Stranges ◽

R. Zanoni ◽

...

Keyword(s):

Density Functional Theory ◽

Fine Structure ◽

Molecular Electronics ◽

Density Functional ◽

Photoemission Spectroscopy ◽

Theory Approach ◽

Functional Theory ◽

X Ray ◽

Absorption Fine ◽

X Ray Absorption

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Interaction of Isophorone with Pd(111): A Combination of Infrared Reflection–Absorption Spectroscopy, Near-Edge X-ray Absorption Fine Structure, and Density Functional Theory Studies

The Journal of Physical Chemistry C ◽

10.1021/jp506637v ◽

2014 ◽

Vol 118 (48) ◽

pp. 27833-27842 ◽

Cited By ~ 9

Author(s):

Karl-Heinz Dostert ◽

Casey P. O’Brien ◽

Wiebke Riedel ◽

Aditya Savara ◽

Wei Liu ◽

...

Keyword(s):

Density Functional Theory ◽

Fine Structure ◽

Absorption Spectroscopy ◽

Density Functional ◽

Functional Theory ◽

X Ray ◽

Infrared Reflection Absorption Spectroscopy ◽

Absorption Fine ◽

Infrared Reflection ◽

X Ray Absorption

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Scanning-Tunneling Microscopy, Near-Edge X-ray-Absorption Fine Structure, and Density-Functional Theory Studies of N2O Orientation on Pd(110)

Japanese Journal of Applied Physics ◽

10.1143/jjap.45.2290 ◽

2006 ◽

Vol 45 (3B) ◽

pp. 2290-2294 ◽

Cited By ~ 16

Author(s):

Kazuo Watanabe ◽

Anton Kokalj ◽

Hideyuki Horino ◽

Izabela I. Rzeznicka ◽

Kazutoshi Takahashi ◽

...

Keyword(s):

Density Functional Theory ◽

Fine Structure ◽

Scanning Tunneling Microscopy ◽

Density Functional ◽

Scanning Tunneling ◽

Tunneling Microscopy ◽

Functional Theory ◽

X Ray ◽

Absorption Fine ◽

X Ray Absorption

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Extended X-ray Absorption Fine Structure and Density Functional Theory Studies on the Complexation Mechanism of Amidoximate Ligand to Uranyl Carbonate

Industrial & Engineering Chemistry Research ◽

10.1021/acs.iecr.5b03217 ◽

2015 ◽

Vol 55 (15) ◽

pp. 4224-4230 ◽

Cited By ~ 22

Author(s):

Linjuan Zhang ◽

Jing Su ◽

Shitong Yang ◽

Xiaojing Guo ◽

Yunpeng Jia ◽

...

Keyword(s):

Density Functional Theory ◽

Fine Structure ◽

Density Functional ◽

Functional Theory ◽

X Ray ◽

Absorption Fine ◽

Uranyl Carbonate ◽

X Ray Absorption ◽

Complexation Mechanism

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Solubilities, Structures, and Speciations of Bimetallic Composite Ionic Liquids: X-ray Absorption Fine Structure and Density Functional Theory Calculations

Industrial & Engineering Chemistry Research ◽

10.1021/acs.iecr.0c06196 ◽

2021 ◽

Author(s):

Yaning Zhang ◽

Rui Zhang ◽

Luo Wu ◽

Haiyan Liu ◽

Zhichang Liu ◽

...

Keyword(s):

Density Functional Theory ◽

Ionic Liquids ◽

Fine Structure ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

X Ray ◽

Absorption Fine ◽

Bimetallic Composite ◽

X Ray Absorption

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