Hybrid density-functional theory calculations of near-edge x-ray absorption fine-structure spectra: Applications on benzonitrile in gas phase

Fine Structure ◽

Gas Phase ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Hybrid Density Functional

Time dependent density functional theory study of the near-edge x-ray absorption fine structure of benzene in gas phase and on metal surfaces

The Journal of Chemical Physics ◽

10.1063/1.2967190 ◽

2008 ◽

Vol 129 (6) ◽

pp. 064705 ◽

Cited By ~ 22

Author(s):

Frans A. Asmuruf ◽

Nicholas A. Besley

Keyword(s):

Fine Structure ◽

Gas Phase ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

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):

Fine Structure ◽

Density Functional ◽

Functional Theory ◽

Coinage Metal ◽

X Ray ◽

Absorption Fine ◽

Preferential Location ◽

Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals

Physical Chemistry Chemical Physics ◽

10.1039/b912718f ◽

2009 ◽

Vol 11 (44) ◽

pp. 10350 ◽

Cited By ~ 115

Author(s):

Nicholas A. Besley ◽

Michael J. G. Peach ◽

David J. Tozer

Keyword(s):

Fine Structure ◽

Short Range ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

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):

Ionic Liquids ◽

Fine Structure ◽

Density Functional ◽

Functional Theory ◽

X Ray ◽

Absorption Fine ◽

Bimetallic Composite ◽

Evidences of arsenic (III) precipitation on iron (III) oxy-hydroxides from the combination of Raman spectroscopy, density functional theory calculations, and extended X-ray absorption fine structure spectroscopy

Understanding the Geological and Medical Interface of Arsenic - As 2012 ◽

10.1201/b12522-155 ◽

2012 ◽

pp. 431-433

Keyword(s):

Raman Spectroscopy ◽

Fine Structure ◽

Density Functional ◽

Functional Theory ◽

X Ray ◽

Absorption Fine ◽

Accurate time-dependent density functional theory calculations of the near edge X-ray absorption fine structure of large systems

Theoretical Chemistry Accounts ◽

10.1007/s00214-012-1267-y ◽

2012 ◽

Vol 131 (9) ◽

Cited By ~ 7

Author(s):

Stephen T. Skowron ◽

Nicholas A. Besley

Keyword(s):

Fine Structure ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

Large Systems ◽

X Ray Absorption ◽

Enhanced Adsorption of p-Arsanilic Acid from Water by Amine-Modified UiO-67 as Examined Using Extended X-ray Absorption Fine Structure, X-ray Photoelectron Spectroscopy, and Density Functional Theory Calculations

Environmental Science & Technology ◽

10.1021/acs.est.7b05761 ◽

2018 ◽

Vol 52 (6) ◽

pp. 3466-3475 ◽

Cited By ~ 66

Author(s):

Chen Tian ◽

Jian Zhao ◽

Xinwen Ou ◽

Jieting Wan ◽

Yuepeng Cai ◽

...

Keyword(s):

Fine Structure ◽

Photoelectron Spectroscopy ◽

Density Functional ◽

Functional Theory ◽

X Ray ◽

Arsanilic Acid ◽

Enhanced Adsorption ◽

Structural Analysis of the Mn(IV)/Fe(III) Cofactor of Chlamydia trachomatis Ribonucleotide Reductase by Extended X-ray Absorption Fine Structure Spectroscopy and Density Functional Theory Calculations

Journal of the American Chemical Society ◽

10.1021/ja804365e ◽

2008 ◽

Vol 130 (45) ◽

pp. 15022-15027 ◽

Cited By ~ 45

Author(s):

Jarod M. Younker ◽

Courtney M. Krest ◽

Wei Jiang ◽

Carsten Krebs ◽

J. Martin Bollinger ◽

...

Keyword(s):

Fine Structure ◽

Structural Analysis ◽

Chlamydia Trachomatis ◽

Ribonucleotide Reductase ◽

Density Functional ◽

Functional Theory ◽

X Ray ◽

Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra

Physical Review A ◽

10.1103/physreva.76.022506 ◽

2007 ◽

Vol 76 (2) ◽

Cited By ~ 41

Author(s):

Guangde Tu ◽

Zilvinas Rinkevicius ◽

Olav Vahtras ◽

Hans Ågren ◽

Ulf Ekström ◽

...

Keyword(s):

Absorption Spectra ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

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):

Fine Structure ◽

Density Functional ◽

Functional Theory ◽

Time Resolved ◽

X Ray ◽

Absorption Fine ◽

Edge Features ◽