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Cabaret, Delphine, Bordage, Amélie, Juhin, Amélie, Arfaoui, Mounir, Gaudry, Emilie (2010) First-principles calculations of X-ray absorption spectra at the K-edge of 3d transition metals: an electronic structure analysis of the pre-edge. Physical Chemistry Chemical Physics, 12 (21). 5619pp. doi:10.1039/b926499j

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Reference TypeJournal (article/letter/editorial)
TitleFirst-principles calculations of X-ray absorption spectra at the K-edge of 3d transition metals: an electronic structure analysis of the pre-edge
JournalPhysical Chemistry Chemical Physics
AuthorsCabaret, DelphineAuthor
Bordage, AmélieAuthor
Juhin, AmélieAuthor
Arfaoui, MounirAuthor
Gaudry, EmilieAuthor
Year2010Volume12
Issue21
PublisherRoyal Society of Chemistry (RSC)
DOIdoi:10.1039/b926499jSearch in ResearchGate
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Mindat Ref. ID4013015Long-form Identifiermindat:1:5:4013015:2
GUID0
Full ReferenceCabaret, Delphine, Bordage, Amélie, Juhin, Amélie, Arfaoui, Mounir, Gaudry, Emilie (2010) First-principles calculations of X-ray absorption spectra at the K-edge of 3d transition metals: an electronic structure analysis of the pre-edge. Physical Chemistry Chemical Physics, 12 (21). 5619pp. doi:10.1039/b926499j
Plain TextCabaret, Delphine, Bordage, Amélie, Juhin, Amélie, Arfaoui, Mounir, Gaudry, Emilie (2010) First-principles calculations of X-ray absorption spectra at the K-edge of 3d transition metals: an electronic structure analysis of the pre-edge. Physical Chemistry Chemical Physics, 12 (21). 5619pp. doi:10.1039/b926499j
In(2010) Physical Chemistry Chemical Physics Vol. 12 (21) Royal Society of Chemistry (RSC)

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Chassé, Mathieu, Juhin, Amélie, Cabaret, Delphine, Delhommaye, Steven, Vantelon, Delphine, Calas, Georges (2018) Influence of crystallographic environment on scandium K-edge X-ray absorption near-edge structure spectra. Physical Chemistry Chemical Physics, 20 (37). 23903-23912 doi:10.1039/c8cp04413a
Pierre, Le Pape, Marc, Blanchard, Amélie, Juhin, Jean-Pascal, Rueff, Manoj, Ducher, Guillaume, Morin, Delphine, Cabaret (2018) Local environment of arsenic in sulfide minerals: insights from high-resolution X-ray spectroscopies, and first-principles calculations at the As K-edge. Journal of Analytical Atomic Spectrometry, 33 (12). 2070-2082 doi:10.1039/c8ja00272j
Chassé, Mathieu, Blanchard, Marc, Cabaret, Delphine, Juhin, Amélie, Vantelon, Delphine, Calas, Georges (2020) First-principles modeling of X-ray absorption spectra enlightens the processes of scandium sequestration by iron oxides. American Mineralogist, 105 (7). 1099-1103 doi:10.2138/am-2020-7308
Brouder, Christian, Cabaret, Delphine, Juhin, Amélie, Sainctavit, Philippe (2010) Effect of atomic vibrations on the x-ray absorption spectra at theKedge of Al inα-Al2O3and of Ti inTiO2rutile. Physical Review B, 81 (11) doi:10.1103/physrevb.81.115125
Cabaret, Delphine, Gaudry, Emilie, Mauri, Francesco, Arrio, Marie-Anne, Brouder, Christian, Sainctavit, Philippe, de Groot, Frank (2004) X-ray Absorption Near-edge and Pre-edge Structure: The Contributions of ab initio Plane-wave Pseudopotential Calculations and of Multiplet Theory. Microscopy and Microanalysis, 10. 90-91 doi:10.1017/s1431927604884356
Juhin, Amélie, Brouder, Christian, Arrio, Marie-Anne, Cabaret, Delphine, Sainctavit, Philippe, Balan, Etienne, Bordage, Amélie, Seitsonen, Ari P., Calas, Georges, Eeckhout, Sigrid G., Glatzel, Pieter (2008) X-ray linear dichroism in cubic compounds: The case ofCr3+inMgAl2O4. Physical Review B, 78 (19) doi:10.1103/physrevb.78.195103
Bordage, A., Brouder, C., Balan, E., Cabaret, D., Juhin, A., Arrio, M.-A., Sainctavit, P., Calas, G., Glatzel, P. (2010) Electronic structure and local environment of substitutional V3+ in grossular garnet Ca3Al2(SiO4)3: K-edge X-ray absorption spectroscopy and first-principles modeling. American Mineralogist, 95 (8) 1161-1171 doi:10.2138/am.2010.3432
Gaudry, Emilie, Cabaret, Delphine, Sainctavit, Philippe, Brouder, Christian, Mauri, Francesco, Goulon, José, Rogalev, Andrei (2005) 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, 17 (36). 5467-5480 doi:10.1088/0953-8984/17/36/003
Bouldi, Nadejda, Sainctavit, Philippe, Juhin, Amélie, Nataf, Lucie, Baudelet, François (2018) Electronic and magnetic properties of iron hydride under pressure: An experimental and computational study using x-ray absorption spectroscopy and x-ray magnetic circular dichroism at the Fe K edge. Physical Review B, 98 (6) doi:10.1103/physrevb.98.064430
Juhin, Amélie, de Groot, Frank, Vankó, György, Calandra, Matteo, Brouder, Christian (2010) Angular dependence of core hole screening inLiCoO2: ADFT+Ucalculation of the oxygen and cobaltK-edge x-ray absorption spectra. Physical Review B, 81 (11) doi:10.1103/physrevb.81.115115
Nemausat, Ruidy, Gervais, Christel, Brouder, Christian, Trcera, Nicolas, Bordage, Amélie, Coelho-Diogo, Cristina, Florian, Pierre, Rakhmatullin, Aydar, Errea, Ion, Paulatto, Lorenzo, Lazzeri, Michele, Cabaret, Delphine (2017) Temperature dependence of X-ray absorption and nuclear magnetic resonance spectra: probing quantum vibrations of light elements in oxides. Physical Chemistry Chemical Physics, 19 (8). 6246-6256 doi:10.1039/c6cp08393e
 
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