First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches

Natural Orbital ◽

Coupled Cluster Theory ◽

X Ray ◽

Local Pair ◽

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

Korean Journal of Metals and Materials ◽

10.3365/kjmm.2014.52.12.1025 ◽

2014 ◽

Vol 52 (12) ◽

pp. 1025-1029

Author(s):

Min-Wook Oh ◽

Tae-Gu Kang ◽

Byungki Ryu ◽

Ji Eun Lee ◽

Sung-Jae Joo ◽

...

Keyword(s):

Electronic Structure ◽

Absorption Spectra ◽

First Principles ◽

Rutile Tio2 ◽

X Ray ◽

New Insights on the Reversible Lithiation Mechanism of TiO2(B) by Operando X-ray Absorption Spectroscopy and X-ray Diffraction Assisted by First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp507574e ◽

2014 ◽

Vol 118 (47) ◽

pp. 27210-27218 ◽

Cited By ~ 17

Author(s):

Marcus Fehse ◽

Mouna Ben Yahia ◽

Laure Monconduit ◽

Frédéric Lemoigno ◽

Marie-Liesse Doublet ◽

...

Keyword(s):

Absorption Spectroscopy ◽

First Principles ◽

X Ray Diffraction ◽

X Ray ◽

Iodate in calcite and vaterite: Insights from synchrotron X-ray absorption spectroscopy and first-principles calculations

Geochimica et Cosmochimica Acta ◽

10.1016/j.gca.2016.11.032 ◽

2017 ◽

Vol 198 ◽

pp. 218-228 ◽

Cited By ~ 28

Author(s):

J. Podder ◽

J. Lin ◽

W. Sun ◽

S.M. Botis ◽

J. Tse ◽

...

Keyword(s):

Absorption Spectroscopy ◽

First Principles ◽

X Ray ◽

Local Environment Analysis of Na Ions in β-Tricalcium Phosphate by X-ray Absorption Near-Edge Structure Measurements and First-Principles Calculations

MATERIALS TRANSACTIONS ◽

10.2320/matertrans.ma201578 ◽

2015 ◽

Vol 56 (9) ◽

pp. 1457-1460

Author(s):

Kazuhiko Kawabata ◽

Tomoyuki Yamamoto ◽

Akihiko Kitada

Keyword(s):

Tricalcium Phosphate ◽

First Principles ◽

Local Environment ◽

Environment Analysis ◽

Edge Structure ◽

X Ray ◽

Beta Tricalcium Phosphate ◽

Na Ions ◽

Structural relaxations around Ti, Cr and Fe impurities in α-Al2O3probed by x-ray absorption near-edge structure combined with first-principles calculations

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/17/36/003 ◽

2005 ◽

Vol 17 (36) ◽

pp. 5467-5480 ◽

Cited By ~ 33

Author(s):

Emilie Gaudry ◽

Delphine Cabaret ◽

Philippe Sainctavit ◽

Christian Brouder ◽

Francesco Mauri ◽

...

Keyword(s):

First Principles ◽

Edge Structure ◽

X Ray ◽

X Ray Absorption ◽

Fe Impurities

Determining Atomic-Scale Structure and Composition of Organo-Lead Halide Perovskites by Combining High-Resolution X-ray Absorption Spectroscopy and First-Principles Calculations

ACS Energy Letters ◽

10.1021/acsenergylett.7b00182 ◽

2017 ◽

Vol 2 (5) ◽

pp. 1183-1189 ◽

Cited By ~ 11

Author(s):

Walter S. Drisdell ◽

Linn Leppert ◽

Carolin M. Sutter-Fella ◽

Yufeng Liang ◽

Yanbo Li ◽

...

Keyword(s):

High Resolution ◽

Absorption Spectroscopy ◽

First Principles ◽

Scale Structure ◽

Atomic Scale ◽

X Ray ◽

Halide Perovskites ◽

X Ray Absorption ◽

Lead Halide

Characterization of Polysulfide Radicals Present in an Ether-Based Electrolyte of a Lithium-Sulfur Battery During Initial Discharge Using In Situ X-Ray Absorption Spectroscopy Experiments and First-Principles Calculations

Advanced Energy Materials ◽

10.1002/aenm.201500285 ◽

2015 ◽

Vol 5 (16) ◽

pp. 1500285 ◽

Cited By ~ 70

Author(s):

Kevin H. Wujcik ◽

Tod A. Pascal ◽

C. D. Pemmaraju ◽

Didier Devaux ◽

Wayne C. Stolte ◽

...

Keyword(s):

Absorption Spectroscopy ◽

First Principles ◽

X Ray ◽

Initial Discharge ◽

Sulfur Battery ◽

X Ray Absorption ◽

Lithium Sulfur

f-forigin of the insulating state in uranium dioxide: X-ray absorption experiments and first-principles calculations

Physical Review B ◽

10.1103/physrevb.83.165102 ◽

2011 ◽

Vol 83 (16) ◽

Cited By ~ 63

Author(s):

S.-W. Yu ◽

J. G. Tobin ◽

J. C. Crowhurst ◽

S. Sharma ◽

J. K. Dewhurst ◽

...

Keyword(s):

Uranium Dioxide ◽

First Principles ◽

X Ray ◽

Ferroelectric distortion inSrTiO3thin films onSi(001)by x-ray absorption fine structure spectroscopy: Experiment and first-principles calculations

Physical Review B ◽

10.1103/physrevb.75.140103 ◽

2007 ◽

Vol 75 (14) ◽

Cited By ~ 51

Author(s):

J. C. Woicik ◽

E. L. Shirley ◽

C. S. Hellberg ◽

K. E. Andersen ◽

S. Sambasivan ◽

...

Keyword(s):

Fine Structure ◽

First Principles ◽

X Ray ◽

Absorption Fine ◽

Spectroscopy Experiment ◽

A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy

The Journal of Chemical Physics ◽

10.1063/1.4804607 ◽

2013 ◽

Vol 138 (20) ◽

pp. 204101 ◽

Cited By ~ 145

Author(s):

Michael Roemelt ◽

Dimitrios Maganas ◽

Serena DeBeer ◽

Frank Neese

Keyword(s):

Transition Metal ◽

Absorption Spectroscopy ◽

Configuration Interaction ◽

Open Shell ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Interaction Method ◽

Configuration Interaction Method ◽

X Ray ◽