Density functional theory study of the near edge X-ray absorption fine structure and infrared spectroscopy of acetylene and benzene on group IV semiconductor surfaces

Fine Structure ◽

Infrared Spectroscopy ◽

Density Functional ◽

Group Iv ◽

Functional Theory ◽

X Ray ◽

Group Iv Semiconductor ◽

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 ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

Near-edge X-ray absorption fine structure of solid oxygen under high pressure: A density functional theory study

Solid State Communications ◽

10.1016/j.ssc.2008.04.041 ◽

2008 ◽

Vol 147 (3-4) ◽

pp. 126-129 ◽

Cited By ~ 4

Author(s):

Yanhui Liu ◽

Fubo Tian ◽

Xilian Jin ◽

Defang Duan ◽

Dawei Zhou ◽

...

Keyword(s):

High Pressure ◽

Fine Structure ◽

Density Functional ◽

Functional Theory ◽

X Ray ◽

Absorption Fine ◽

Solid Oxygen ◽

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 ◽

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):

Fine Structure ◽

Density Functional ◽

Functional Theory ◽

X Ray ◽

Absorption Fine ◽

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

Inorganic Chemistry ◽

10.1021/ic8004932 ◽

2008 ◽

Vol 47 (12) ◽

pp. 5365-5371 ◽

Cited By ~ 39

Author(s):

Stosh A. Kozimor ◽

Ping Yang ◽

Enrique R. Batista ◽

Kevin S. Boland ◽

Carol J. Burns ◽

...

Keyword(s):

Absorption Spectroscopy ◽

Density Functional ◽

Group Iv ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

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 ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Coinage Metal ◽

X Ray ◽

Absorption Fine ◽

Preferential Location ◽

Electronic Control of the “Bailar Twist” in Formally d0-d2Molybdenum Tris(dithiolene) Complexes: A Sulfur K-edge X-ray Absorption Spectroscopy and Density Functional Theory Study

Inorganic Chemistry ◽

10.1021/ic800494h ◽

2008 ◽

Vol 47 (14) ◽

pp. 6382-6392 ◽

Cited By ~ 38

Author(s):

Adam L. Tenderholt ◽

Robert K. Szilagyi ◽

Richard H. Holm ◽

Keith O. Hodgson ◽

Britt Hedman ◽

...

Keyword(s):

Absorption Spectroscopy ◽

Density Functional ◽

Electronic Control ◽

Functional Theory ◽

X Ray ◽

Bailar Twist ◽

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):

Fine Structure ◽

Density Functional ◽

Functional Theory ◽

X Ray ◽

Absorption Fine ◽

X Ray Absorption ◽

Theory X

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 ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

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):

Fine Structure ◽

Density Functional ◽

Activation Mechanism ◽

Functional Theory ◽

Dopant Activation ◽

X Ray ◽

Absorption Fine ◽