Comptes Rendus
no. 6
Ab initio theory and calculations of X-ray spectra
[Théorie et calculs ab initio des spectres de rayons X]
John J. Rehr1  ; Joshua J. Kas1 ; Micah P. Prange1 ; Adam P. Sorini1 ; Yoshinari Takimoto1 ; Fernando Vila1
1 Department of Physics, University of Washington, Seattle, WA 98195-1560, USA
Comptes Rendus. Physique, Theoretical spectroscopy, Volume 10 (2009) no. 6, pp. 548-559.

Ces dernières année ont vu des progrès spectaculaires tant dans le calcul que dans l'interprétation des différentes spectroscopies de rayons X. Cependant, pour tenir compte des effets à N corps, les calculs théoriques actuels utilisent souvent un certain nombre de modèles simplifiés, plutôt que les principes fondamentaux. Pour tenter de surmonter ces limitations, nous décrivons dans cet article plusieurs avancées récentes dans le domaine de la théorie et des codes informatiques, qui ouvrent la perspective de calculs sans paramètres incluant les effets dominants à N corps. Ces avances sont basées sur des calculs ab initio de la réponse diélectrique et vibrationelle d'un système. Des calculs de la fonction diélectrique sur une large gamme d'énergie fournissent, en fonction du système, les self-énergies et les libres parcours moyens, ainsi que les pertes intrinsèques dues aux excitations à plusieurs électrons. Des calculs de la matrice dynamique donnent l'amortissement vibrationel en fonction des facteurs de Debye–Waller à diffusion multiple. Nos méthodes ab initio pour la détermination des effets à N corps ont conduit à de nouveaux codes, améliorés et largement applicables, pour la spectroscopie des rayons X et des électrons.

There has been dramatic progress in recent years both in the calculation and interpretation of various x-ray spectroscopies. However, current theoretical calculations often use a number of simplified models to account for many-body effects, in lieu of first principles calculations. In an effort to overcome these limitations we describe in this article a number of recent advances in theory and in theoretical codes which offer the prospect of parameter free calculations that include the dominant many-body effects. These advances are based on ab initio calculations of the dielectric and vibrational response of a system. Calculations of the dielectric function over a broad spectrum yield system dependent self-energies and mean-free paths, as well as intrinsic losses due to multi-electron excitations. Calculations of the dynamical matrix yield vibrational damping in terms of multiple-scattering Debye–Waller factors. Our ab initio methods for determining these many-body effects have led to new, improved, and broadly applicable x-ray and electron spectroscopy codes.

Publié le :
DOI : 10.1016/j.crhy.2008.08.004
Mots-clés : 78.70.Dm, 78.20.Ls, 75.50.Cc, XAS, EXAFS, BSE, TDDFT

John J. Rehr 1 ; Joshua J. Kas 1 ; Micah P. Prange 1 ; Adam P. Sorini 1 ; Yoshinari Takimoto 1 ; Fernando Vila 1

1 Department of Physics, University of Washington, Seattle, WA 98195-1560, USA 
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John J. Rehr; Joshua J. Kas; Micah P. Prange; Adam P. Sorini; Yoshinari Takimoto; Fernando Vila. Ab initio theory and calculations of X-ray spectra. Comptes Rendus. Physique, Theoretical spectroscopy, Volume 10 (2009) no. 6, pp. 548-559. doi : 10.1016/j.crhy.2008.08.004. https://comptes-rendus.academie-sciences.fr/physique/articles/10.1016/j.crhy.2008.08.004/

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  • Takahiro Wada; Upendar Kashaboina; Yuta Nishikawa; Yuki Wakisaka; Deling Bao; Satoru Takakusagi; Yuta Inami; Fumiya Kuriyama; Arnoldus Lambertus Dipu; Hitoshi Ogihara; Shoji Iguchi; Ichiro Yamanaka; Daiki Kido; Masao Kimura; Motohiro Uo; Kiyotaka Asakura The Effect of Structural Change during the Activation Process on the Catalysis of In/SiO2 Nonoxidative Coupling of Methane: An Operando XAFS Study, The Journal of Physical Chemistry C, Volume 127 (2023) no. 50, p. 24211 | DOI:10.1021/acs.jpcc.3c04539
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  • Praphatsorn Plerdsranoy; Yingyot Poo-arporn; Narong Chanlek; Pinit Kidkhunthod; Nuntaporn Kamonsutthipaijit; Suwit Suthirakun; Ittipon Fongkaew; Patcharaporn Khajondetchairit; Autchara Pangon; Rapee Utke Cycling stability and adsorption mechanism at room temperature of the upscaled Ni-doped hierarchical carbon scaffold, International Journal of Hydrogen Energy, Volume 47 (2022) no. 42, p. 18412 | DOI:10.1016/j.ijhydene.2022.04.053
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  • Yizhen Chen; Rachita Rana; Zhennan Huang; Fernando D. Vila; Tyler Sours; Jorge E. Perez-Aguilar; Xiao Zhao; Jiyun Hong; Adam S. Hoffman; Xu Li; Chunyan Shang; Thomas Blum; Jie Zeng; Miaofang Chi; Miquel Salmeron; Coleman X. Kronawitter; Simon R. Bare; Ambarish R. Kulkarni; Bruce C. Gates Atomically Dispersed Platinum in Surface and Subsurface Sites on MgO Have Contrasting Catalytic Properties for CO Oxidation, The Journal of Physical Chemistry Letters, Volume 13 (2022) no. 17, p. 3896 | DOI:10.1021/acs.jpclett.2c00667
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  • Georgijs Bakradze; Aleksandr Kalinko; Alexei Kuzmin Evidence of nickel ions dimerization in NiWO4 and NiWO4-ZnWO4 solid solutions probed by EXAFS spectroscopy and reverse Monte Carlo simulations, Acta Materialia, Volume 217 (2021), p. 117171 | DOI:10.1016/j.actamat.2021.117171
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  • Zhantao Chen; Nina Andrejevic; Nathan C. Drucker; Thanh Nguyen; R. Patrick Xian; Tess Smidt; Yao Wang; Ralph Ernstorfer; D. Alan Tennant; Maria Chan; Mingda Li Machine learning on neutron and x-ray scattering and spectroscopies, Chemical Physics Reviews, Volume 2 (2021) no. 3 | DOI:10.1063/5.0049111
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  • Feipeng Yang; Xuefei Feng; Y.‐Sheng Liu; Li Cheng Kao; P.‐A. Glans; Wanli Yang; Jinghua Guo In Situ/Operando (Soft) X‐ray Spectroscopy Study of Beyond Lithium‐ion Batteries, ENERGY ENVIRONMENTAL MATERIALS, Volume 4 (2021) no. 2, p. 139 | DOI:10.1002/eem2.12172
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  • Ning Zhang; Shan He; Yongli Li; Qiuju Zhou; Dewen Zeng; Zhongwei Zhao; Jun Yan; Jianrong Zeng; Glenn Hefter Spectroscopic Study of the Behavior of Mo(VI) and W(VI) Polyanions in Sulfuric–Phosphoric Acid Mixtures, Inorganic Chemistry, Volume 60 (2021) no. 23, p. 17565 | DOI:10.1021/acs.inorgchem.1c02133
  • Martin M. Maiwald; Katharina Müller; Karsten Heim; Jörg Rothe; Kathy Dardenne; André Rossberg; Carsten Koke; Michael Trumm; Andrej Skerencak-Frech; Petra J. Panak Complexation of Np(V) with the Dicarboxylates, Malonate, and Succinate: Complex Stoichiometry, Thermodynamic Data, and Structural Information, Inorganic Chemistry, Volume 60 (2021) no. 24, p. 18674 | DOI:10.1021/acs.inorgchem.1c01966
  • Richard C. Shiery; John L. Fulton; Mahalingam Balasubramanian; Manh-Thuong Nguyen; Jun-Bo Lu; Jun Li; Roger Rousseau; Vassiliki-Alexandra Glezakou; David C. Cantu Coordination Sphere of Lanthanide Aqua Ions Resolved with Ab Initio Molecular Dynamics and X-ray Absorption Spectroscopy, Inorganic Chemistry, Volume 60 (2021) no. 5, p. 3117 | DOI:10.1021/acs.inorgchem.0c03438
  • Praphatsorn Plerdsranoy; Natthaporn Thaweelap; Yingyot Poo-arporn; Patcharaporn Khajondetchairit; Suwit Suthirakun; Ittipon Fongkaew; Narong Chanlek; Oliver Utke; Autchara Pangon; Rapee Utke Hydrogen adsorption of O/N-rich hierarchical carbon scaffold decorated with Ni nanoparticles: Experimental and computational studies, International Journal of Hydrogen Energy, Volume 46 (2021) no. 7, p. 5427 | DOI:10.1016/j.ijhydene.2020.11.042
  • Morgane Desmau; Marco A. Alsina; Jean-François Gaillard XAS study of Sn speciation in toothpaste, Journal of Analytical Atomic Spectrometry, Volume 36 (2021) no. 2, p. 407 | DOI:10.1039/d0ja00392a
  • Dmitri A. Bulushev; Alina D. Nishchakova; Svetlana V. Trubina; Olga A. Stonkus; Igor P. Asanov; Alexander V. Okotrub; Lyubov G. Bulusheva Ni-N4 sites in a single-atom Ni catalyst on N-doped carbon for hydrogen production from formic acid, Journal of Catalysis, Volume 402 (2021), p. 264 | DOI:10.1016/j.jcat.2021.08.044
  • J.G. Tobin; S.W. Yu; D. Sokaras The X-ray emission of cerium oxide, Journal of Electron Spectroscopy and Related Phenomena, Volume 246 (2021), p. 147007 | DOI:10.1016/j.elspec.2020.147007
  • Jamie W. Gittins; Chloe J. Balhatchet; Yuan Chen; Cheng Liu; David G. Madden; Sylvia Britto; Matthias J. Golomb; Aron Walsh; David Fairen-Jimenez; Siân E. Dutton; Alexander C. Forse Insights into the electric double-layer capacitance of two-dimensional electrically conductive metal–organic frameworks, Journal of Materials Chemistry A, Volume 9 (2021) no. 29, p. 16006 | DOI:10.1039/d1ta04026j
  • Soumyadeep Ghosh; Rukshana Pervin; Haranath Ghosh; M. K. Tiwari; Parasharam M. Shirage Near edge absorption studies of pure and impure NbSe2; theory and experiment, Journal of Materials Science, Volume 56 (2021) no. 30, p. 17062 | DOI:10.1007/s10853-021-06375-2
  • Rebecca J Nicholls Advances in modelling electron energy loss spectra from first principles, Journal of Physics: Materials, Volume 4 (2021) no. 2, p. 024008 | DOI:10.1088/2515-7639/abebd2
  • A. A. Deshmukh; A. P. Srivastava; J. P. Singh; Manish Kumar; K. H. Chae; K. Asokan; U. A. Palikundwar Local structure investigation of Co–Fe–Si–B ribbons by extended X-ray absorption fine-structure spectroscopy, Journal of Synchrotron Radiation, Volume 28 (2021) no. 1, p. 240 | DOI:10.1107/s1600577520015131
  • J. J. Kas; F. D. Vila; C. D. Pemmaraju; T. S. Tan; J. J. Rehr Advanced calculations of X-ray spectroscopies with FEFF10 and Corvus, Journal of Synchrotron Radiation, Volume 28 (2021) no. 6, p. 1801 | DOI:10.1107/s1600577521008614
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  • Oliver Quinn Carvalho; Ethan J. Crumlin; Kelsey A. Stoerzinger X-ray and electron spectroscopy of (photo)electrocatalysts: Understanding activity through electronic structure and adsorbate coverage, Journal of Vacuum Science Technology A: Vacuum, Surfaces, and Films, Volume 39 (2021) no. 4 | DOI:10.1116/6.0001091
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  • Yizhen Chen; Rachita Rana; Tyler Sours; Fernando D. Vila; Shaohong Cao; Thomas Blum; Jiyun Hong; Adam S. Hoffman; Chia-Yu Fang; Zhennan Huang; Chunyan Shang; Chuanhao Wang; Jie Zeng; Miaofang Chi; Coleman X. Kronawitter; Simon R. Bare; Bruce C. Gates; Ambarish R. Kulkarni A Theory-Guided X-ray Absorption Spectroscopy Approach for Identifying Active Sites in Atomically Dispersed Transition-Metal Catalysts, Journal of the American Chemical Society, Volume 143 (2021) no. 48, p. 20144 | DOI:10.1021/jacs.1c07116
  • J. G. Tobin; S. Nowak; R. Alonso-Mori; T. Kroll; D. Nordlund; T.-C. Weng; D. Sokaras U M subshell X-ray emission spectroscopy of uranium dioxide: the effect of excitation energy, MRS Advances, Volume 6 (2021) no. 7, p. 209 | DOI:10.1557/s43580-021-00052-x
  • Alexander Tkach; Abilio Almeida; Igor Levin; Joseph C. Woicik; Paula M. Vilarinho Dielectric Relaxation, Local Structure and Lattice Dynamics in Mn-Doped Potassium Tantalate Ceramics, Materials, Volume 14 (2021) no. 16, p. 4632 | DOI:10.3390/ma14164632
  • Nicholas D. Owen; Nigel J. Cook; Rahul Ram; Barbara Etschmann; Kathy Ehrig; Danielle S. Schmandt; Mark Rollog; Paul Guagliardo; Joël Brugger The dynamic uptake of lead and its radionuclides by natural and synthetic aluminium-phosphate-sulfates, Minerals Engineering, Volume 160 (2021), p. 106659 | DOI:10.1016/j.mineng.2020.106659
  • Ning Zhang; Jianfeng Tang; Yuntian Ma; Minghui Liang; Dewen Zeng; Glenn Hefter A spectroscopic study of solvent effects on the formation of Cu(ii)–chloride complexes in aqueous solution, Physical Chemistry Chemical Physics, Volume 23 (2021) no. 11, p. 6807 | DOI:10.1039/d0cp05243d
  • Jingming Shi; Emiliano Fonda; Silvana Botti; Miguel A. L. Marques; Toru Shinmei; Tetsuo Irifune; Anne-Marie Flank; Pierre Lagarde; Alain Polian; Jean-Paul Itié; Alfonso San-Miguel Halogen molecular modifications at high pressure: the case of iodine, Physical Chemistry Chemical Physics, Volume 23 (2021) no. 5, p. 3321 | DOI:10.1039/d0cp05942k
  • R. Nevgi; Simone Pollastri; Giuliana Aquilanti; K. R. Priolkar Structural defects responsible for the strain glassy transition in Ni50+xTi50−x, Physical Review B, Volume 103 (2021) no. 6 | DOI:10.1103/physrevb.103.064108
  • A. de la Torre; B. Zager; F. Bahrami; M. DiScala; J. R. Chamorro; M. H. Upton; G. Fabbris; D. Haskel; D. Casa; T. M. McQueen; F. Tafti; K. W. Plumb Enhanced hybridization in the electronic ground state of the intercalated honeycomb iridate Ag3LiIr2O6, Physical Review B, Volume 104 (2021) no. 10 | DOI:10.1103/physrevb.104.l100416
  • G. Alexander Smith; Daniel Schacher; Jasmine K. Hinton; Daniel Sneed; Changyong Park; Sylvain Petitgirard; Keith V. Lawler; Ashkan Salamat Prevalence of pretransition disordering in the rutile-to- CaCl2 phase transition of GeO2, Physical Review B, Volume 104 (2021) no. 13 | DOI:10.1103/physrevb.104.134107
  • David C. Cantu Predicting lanthanide coordination structures in solution with molecular simulation, Rare-Earth Element Biochemistry: Characterization and Applications of Lanthanide-Binding Biomolecules, Volume 651 (2021), p. 193 | DOI:10.1016/bs.mie.2021.02.002
  • Gang Wan; John W. Freeland; Jan Kloppenburg; Guido Petretto; Jocienne N. Nelson; Ding-Yuan Kuo; Cheng-Jun Sun; Jianguo Wen; J. Trey Diulus; Gregory S. Herman; Yongqi Dong; Ronghui Kou; Jingying Sun; Shuo Chen; Kyle M. Shen; Darrell G. Schlom; Gian-Marco Rignanese; Geoffroy Hautier; Dillon D. Fong; Zhenxing Feng; Hua Zhou; Jin Suntivich Amorphization mechanism of SrIrO 3 electrocatalyst: How oxygen redox initiates ionic diffusion and structural reorganization, Science Advances, Volume 7 (2021) no. 2 | DOI:10.1126/sciadv.abc7323
  • Alessandro Caruso; Francesco Paesani Data-driven many-body models enable a quantitative description of chloride hydration from clusters to bulk, The Journal of Chemical Physics, Volume 155 (2021) no. 6 | DOI:10.1063/5.0059445
  • Zhifeng Zhang; Andrew G. Walsh; Peng Zhang Dynamic Structure of Metal Nanoclusters from Synchrotron X-ray Spectroscopy, The Journal of Physical Chemistry C, Volume 125 (2021) no. 11, p. 5982 | DOI:10.1021/acs.jpcc.0c11298
  • Melike Babucci; Adam S. Hoffman; Simon R. Bare; Bruce C. Gates Characterization of a Metal–Organic Framework Zr6O8 Node-Supported Atomically Dispersed Iridium Catalyst for Ethylene Hydrogenation by X-ray Absorption Near-Edge Structure and Infrared Spectroscopies, The Journal of Physical Chemistry C, Volume 125 (2021) no. 31, p. 16995 | DOI:10.1021/acs.jpcc.1c03563
  • Kyle Groden; Fernando D. Vila; Li Li; Simon R. Bare; Susannah L. Scott; Jean-Sabin McEwen First-Principles Approach to Extracting Chemical Information from X-ray Absorption Near-Edge Spectra of Ga-Containing Materials, The Journal of Physical Chemistry C, Volume 125 (2021) no. 51, p. 27901 | DOI:10.1021/acs.jpcc.1c07728
  • Hideshi Uematsu; Nozomu Ishiguro; Masaki Abe; Shuntaro Takazawa; Jungmin Kang; Eiji Hosono; Nguyen Duong Nguyen; Hieu Chi Dam; Masashi Okubo; Yukio Takahashi Visualization of Structural Heterogeneities in Particles of Lithium Nickel Manganese Oxide Cathode Materials by Ptychographic X-ray Absorption Fine Structure, The Journal of Physical Chemistry Letters, Volume 12 (2021) no. 24, p. 5781 | DOI:10.1021/acs.jpclett.1c01445
  • Li Jiao; Ershuai Liu; Sanjeev Mukerjee; Qingying Jia In Situ Identification of Non-Specific Adsorption of Alkali Metal Cations on Pt Surfaces and Their Catalytic Roles in Alkaline Solutions, ACS Catalysis, Volume 10 (2020) no. 19, p. 11099 | DOI:10.1021/acscatal.0c02762
  • Igor Levin; Fan Yang; Russell Maier; William J. Laws; Dean S. Keeble; Giannantonio Cibin; Derek C. Sinclair Displacive Order–Disorder Behavior and Intrinsic Clustering of Lattice Distortions in Bi‐Substituted NaNbO3, Advanced Functional Materials, Volume 30 (2020) no. 30 | DOI:10.1002/adfm.202001840
  • Sebastien N. Kerisit; Micah P. Prange Ab initio molecular dynamics simulation of Nd3+ incorporation in calcite, Chemical Geology, Volume 534 (2020), p. 119460 | DOI:10.1016/j.chemgeo.2019.119460
  • Russell A. Maier; Eric Cockayne; Matthew Donohue; Giannantonio Cibin; Igor Levin Substitutional Mechanisms and Structural Relaxations for Manganese in SrTiO3: Bridging the Concentration Gap for Point-Defect Metrology, Chemistry of Materials, Volume 32 (2020) no. 11, p. 4651 | DOI:10.1021/acs.chemmater.0c01082
  • A. Martini; S.A. Guda; A.A. Guda; G. Smolentsev; A. Algasov; O. Usoltsev; M.A. Soldatov; A. Bugaev; Yu. Rusalev; C. Lamberti; A.V. Soldatov PyFitit: The software for quantitative analysis of XANES spectra using machine-learning algorithms, Computer Physics Communications, Volume 250 (2020), p. 107064 | DOI:10.1016/j.cpc.2019.107064
  • M. M. Maiwald; M. Trumm; K. Dardenne; J. Rothe; A. Skerencak-Frech; P. J. Panak Speciation, thermodynamics and structure of Np(v) oxalate complexes in aqueous solution, Dalton Transactions, Volume 49 (2020) no. 38, p. 13359 | DOI:10.1039/d0dt02379e
  • Sarah A. Saslow; Sebastien N. Kerisit; Tamas Varga; Sebastian T. Mergelsberg; Claire L. Corkhill; Michelle M. V. Snyder; Nancy M. Avalos; Antonia S. Yorkshire; Daniel J. Bailey; Jarrod Crum; R. Matthew Asmussen Immobilizing Pertechnetate in Ettringite via Sulfate Substitution, Environmental Science Technology, Volume 54 (2020) no. 21, p. 13610 | DOI:10.1021/acs.est.0c03119
  • Cyril Micheau; Matthieu Virot; Sandrine Dourdain; Thomas Dumas; Denis Menut; Pier Lorenzo Solari; Laurent Venault; Olivier Diat; Philippe Moisy; Sergey I. Nikitenko Relevance of formation conditions to the size, morphology and local structure of intrinsic plutonium colloids, Environmental Science: Nano, Volume 7 (2020) no. 8, p. 2252 | DOI:10.1039/d0en00457j
  • Qiushi Guan; Yuan Mei; Barbara Etschmann; Denis Testemale; Marion Louvel; Joël Brugger Yttrium complexation and hydration in chloride-rich hydrothermal fluids: A combined ab initio molecular dynamics and in situ X-ray absorption spectroscopy study, Geochimica et Cosmochimica Acta, Volume 281 (2020), p. 168 | DOI:10.1016/j.gca.2020.04.015
  • Weihua Liu; Barbara Etschmann; Yuan Mei; Qiushi Guan; Denis Testemale; Joël Brugger The role of sulfur in molybdenum transport in hydrothermal fluids: Insight from in situ synchrotron XAS experiments and molecular dynamics simulations, Geochimica et Cosmochimica Acta, Volume 290 (2020), p. 162 | DOI:10.1016/j.gca.2020.08.003
  • Kosuke Sato; Ken-ichi Yamanaka; Shunsuke Nozawa; Hironobu Fukuzawa; Tetsuo Katayama; Takeshi Morikawa; Takamasa Nonaka; Kazuhiko Dohmae; Kiyoshi Ueda; Makina Yabashi; Ryoji Asahi Charge Trapping Process in Photoexcited Nitrogen-Doped Titanium Oxides, Inorganic Chemistry, Volume 59 (2020) no. 15, p. 10439 | DOI:10.1021/acs.inorgchem.0c00696
  • Kelly L. Summers; Elaheh Khozeimeh Sarbisheh; Amanda Zimmerling; Julien J. H. Cotelesage; Ingrid J. Pickering; Graham N. George; Eric W. Price Structural Characterization of the Solution Chemistry of Zirconium(IV) Desferrioxamine: A Coordination Sphere Completed by Hydroxides, Inorganic Chemistry, Volume 59 (2020) no. 23, p. 17443 | DOI:10.1021/acs.inorgchem.0c02725
  • Ingrid J. Pickering; Qing Cheng; Emérita Mendoza Rengifo; Susan Nehzati; Natalia V. Dolgova; Thomas Kroll; Dimosthenis Sokaras; Graham N. George; Elias S. J. Arnér Direct Observation of Methylmercury and Auranofin Binding to Selenocysteine in Thioredoxin Reductase, Inorganic Chemistry, Volume 59 (2020) no. 5, p. 2711 | DOI:10.1021/acs.inorgchem.9b03072
  • Martin M. Maiwald; Kathy Dardenne; Jörg Rothe; Andrej Skerencak-Frech; Petra J. Panak Thermodynamics and Structure of Neptunium(V) Complexes with Formate. Spectroscopic and Theoretical Study, Inorganic Chemistry, Volume 59 (2020) no. 9, p. 6067 | DOI:10.1021/acs.inorgchem.0c00054
  • Cheng-Hung Lin; Mehmet Topsakal; Ke Sun; Jianming Bai; Chonghang Zhao; Eric Dooryhee; Paul Northrup; Hong Gan; Deyu Lu; Eli Stavitski; Yu-chen Karen Chen-Wiegart Operandostructural and chemical evolutions of TiS2in Na-ion batteries, Journal of Materials Chemistry A, Volume 8 (2020) no. 25, p. 12339 | DOI:10.1039/d0ta00226g
  • Evan P. Jahrman; William M. Holden; Niranjan Govind; Joshua J. Kas; Jatinkumar Rana; Louis F. J. Piper; Carrie Siu; M. Stanley Whittingham; Timothy T. Fister; Gerald T. Seidler Valence-to-core X-ray emission spectroscopy of vanadium oxide and lithiated vanadyl phosphate materials, Journal of Materials Chemistry A, Volume 8 (2020) no. 32, p. 16332 | DOI:10.1039/d0ta03620j
  • S. Finkeldei; M. C. Stennett; P. M. Kowalski; Y. Ji; E. de Visser-Týnová; N. C. Hyatt; D. Bosbach; F. Brandt Insights into the fabrication and structure of plutonium pyrochlores, Journal of Materials Chemistry A, Volume 8 (2020) no. 5, p. 2387 | DOI:10.1039/c9ta05795a
  • J G Tobin; S Nowak; S-W Yu; R Alonso-Mori; T Kroll; D Nordlund; T-C Weng; D Sokaras Observation of 5f intermediate coupling in uranium x-ray emission spectroscopy, Journal of Physics Communications, Volume 4 (2020) no. 1, p. 015013 | DOI:10.1088/2399-6528/ab6940
  • A. N. Kravtsova Synchrotron-Based X-Ray Absorption Spectroscopy for the Study of Geological Materials, Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques, Volume 14 (2020) no. 1, p. 135 | DOI:10.1134/s1027451020020111
  • Anna Wach; Jacinto Sá; Jakub Szlachetko Comparative study of the around-Fermi electronic structure of 5d metals and metal-oxides by means of high-resolution X-ray emission and absorption spectroscopies, Journal of Synchrotron Radiation, Volume 27 (2020) no. 3, p. 689 | DOI:10.1107/s1600577520003690
  • J. G. Tobin; D. Sokaras Application of FEFF analyses to actinide 5f systems, Journal of Vacuum Science Technology A: Vacuum, Surfaces, and Films, Volume 38 (2020) no. 3 | DOI:10.1116/6.0000215
  • James G. Tobin; Sung-Woo Yu; David K. Shuh; Dimosthenis Sokaras Probing U 5f Covalency in Uranium Compounds through Oxidant 2p Bonding, Journal of the Physical Society of Japan, Volume 89 (2020) no. 2, p. 024711 | DOI:10.7566/jpsj.89.024711
  • Hidekazu Ikeno; Masato Urasaki Reduced-Shifted Conjugate-Gradient Method with Seed Switching for Calculating X-ray Absorption Spectra, MATERIALS TRANSACTIONS, Volume 61 (2020) no. 8, p. 1462 | DOI:10.2320/matertrans.mt-mn2019044
  • J.G. Tobin; D. Sokaras Quantifying the Application of FEFF to f-derived Spectral Structure, MRS Advances, Volume 5 (2020) no. 51, p. 2631 | DOI:10.1557/adv.2020.280
  • Ying Liu; Lei Tan; Giannantonio Cibin; Diego Gianolio; Shuo Han; Kui Yu; Martin T. Dove; Andrei V. Sapelkin Analysis of the atomic structure of CdS magic-size clusters by X-ray absorption spectroscopy, Nanoscale, Volume 12 (2020) no. 37, p. 19325 | DOI:10.1039/d0nr05186a
  • Laura Bonato; Matthieu Virot; Thomas Dumas; Adel Mesbah; Elodie Dalodière; Oliver Dieste Blanco; Thierry Wiss; Xavier Le Goff; Michael Odorico; Damien Prieur; André Rossberg; Laurent Venault; Nicolas Dacheux; Philippe Moisy; Sergey I. Nikitenko Probing the local structure of nanoscale actinide oxides: a comparison between PuO2 and ThO2 nanoparticles rules out PuO2+x hypothesis, Nanoscale Advances, Volume 2 (2020) no. 1, p. 214 | DOI:10.1039/c9na00662a
  • Donald M. Evans; Theodor S. Holstad; Aleksander B. Mosberg; Didrik R. Småbråten; Per Erik Vullum; Anup L. Dadlani; Konstantin Shapovalov; Zewu Yan; Edith Bourret; David Gao; Jaakko Akola; Jan Torgersen; Antonius T. J. van Helvoort; Sverre M. Selbach; Dennis Meier Conductivity control via minimally invasive anti-Frenkel defects in a functional oxide, Nature Materials, Volume 19 (2020) no. 11, p. 1195 | DOI:10.1038/s41563-020-0765-x
  • M. M. Maiwald; K. Müller; K. Heim; M. Trumm; N. L. Banik; J. Rothe; K. Dardenne; A. Skerencak-Frech; P. J. Panak Determination of thermodynamic functions and structural parameters of NpO2+lactate complexes, New Journal of Chemistry, Volume 44 (2020) no. 39, p. 17033 | DOI:10.1039/d0nj04291a
  • C D Pemmaraju Simulation of attosecond transient soft x-ray absorption in solids using generalized Kohn–Sham real-time time-dependent density functional theory, New Journal of Physics, Volume 22 (2020) no. 8, p. 083063 | DOI:10.1088/1367-2630/aba76c
  • M Braß; M W Haverkort Ab initio calculation of the electron capture spectrum of 163Ho: Auger–Meitner decay into continuum states, New Journal of Physics, Volume 22 (2020) no. 9, p. 093018 | DOI:10.1088/1367-2630/abac72
  • Andrea Martini; Matteo Signorile; Chiara Negri; Karoline Kvande; Kirill A. Lomachenko; Stian Svelle; Pablo Beato; Gloria Berlier; Elisa Borfecchia; Silvia Bordiga EXAFS wavelet transform analysis of Cu-MOR zeolites for the direct methane to methanol conversion, Physical Chemistry Chemical Physics, Volume 22 (2020) no. 34, p. 18950 | DOI:10.1039/d0cp01257b
  • Catherine J. Davies; Alexander Mayer; Jess Gabb; Jake M. Walls; Volkan Degirmenci; Paul B. J. Thompson; Giannantonio Cibin; Stan Golunski; Simon A. Kondrat Operando potassium K-edge X-ray absorption spectroscopy: investigating potassium catalysts during soot oxidation, Physical Chemistry Chemical Physics, Volume 22 (2020) no. 34, p. 18976 | DOI:10.1039/d0cp01227k
  • Charles Paleo; Véronique Dupuis; Fabrice Wilhelm; Andrei Rogalev; Olivier Proux; Olivier Boisron; Isabelle Kieffer; Thierry Epicier; Matthieu Bugnet; Damien Le Roy Interplay between local structure and magnetic properties of graded exchange-coupled Co@FePt nanocomposite films, Physical Review B, Volume 102 (2020) no. 22 | DOI:10.1103/physrevb.102.224409
  • Matthew R. Carbone; Mehmet Topsakal; Deyu Lu; Shinjae Yoo Machine-Learning X-Ray Absorption Spectra to Quantitative Accuracy, Physical Review Letters, Volume 124 (2020) no. 15 | DOI:10.1103/physrevlett.124.156401
  • Martin Magnuson; Lars-Åke Näslund Local chemical bonding and structural properties in Ti3AlC2 MAX phase and Ti3C2Tx MXene probed by Ti 1s x-ray absorption spectroscopy, Physical Review Research, Volume 2 (2020) no. 3 | DOI:10.1103/physrevresearch.2.033516
  • J. P. H. Oudsen; B. Venderbosch; T. J. Korstanje; M. Tromp Electronic characterization of redox (non)-innocent Fe2S2reference systems: a multi K-edge X-ray spectroscopic study, RSC Advances, Volume 10 (2020) no. 2, p. 729 | DOI:10.1039/c9ra08903a
  • Alexei Kuzmin; Janis Timoshenko; Aleksandr Kalinko; Inga Jonane; Andris Anspoks Treatment of disorder effects in X-ray absorption spectra beyond the conventional approach, Radiation Physics and Chemistry, Volume 175 (2020), p. 108112 | DOI:10.1016/j.radphyschem.2018.12.032
  • A.A. Guda; S.A. Guda; A. Martini; A.L. Bugaev; M.A. Soldatov; A.V. Soldatov; C. Lamberti Machine learning approaches to XANES spectra for quantitative 3D structural determination: The case of CO2 adsorption on CPO-27-Ni MOF, Radiation Physics and Chemistry, Volume 175 (2020), p. 108430 | DOI:10.1016/j.radphyschem.2019.108430
  • J.G. Tobin; S.H. Nowak; S.-W. Yu; R. Alonso-Mori; T. Kroll; D. Nordlund; T.-C. Weng; D. Sokaras EXAFS as a probe of actinide oxide formation in the tender X-ray regime, Surface Science, Volume 698 (2020), p. 121607 | DOI:10.1016/j.susc.2020.121607
  • J. J. Rehr; F. D. Vila; J. J. Kas; N. Y. Hirshberg; K. Kowalski; B. Peng Equation of motion coupled-cluster cumulant approach for intrinsic losses in x-ray spectra, The Journal of Chemical Physics, Volume 152 (2020) no. 17 | DOI:10.1063/5.0004865
  • Giorgio Colombi; Steffen Cornelius; Alessandro Longo; Bernard Dam Structure Model for Anion-Disordered Photochromic Gadolinium Oxyhydride Thin Films, The Journal of Physical Chemistry C, Volume 124 (2020) no. 25, p. 13541 | DOI:10.1021/acs.jpcc.0c02410
  • N.A. Turner; J.A. Leicht; D. Sokaras; T. Kroll; S.L. Dexheimer Probing Charge Ordering in Fractional Mixed-Valence Charge Density Wave Systems with Oriented HERFD-XANES Spectroscopy, The Journal of Physical Chemistry C, Volume 124 (2020) no. 30, p. 16544 | DOI:10.1021/acs.jpcc.0c00685
  • Cecilia M. Gentle; Yuanheng Wang; Tyler N. Haddock; Conner P. Dykstra; Renske M. van der Veen Internal Atomic-Scale Structure Determination and Band Alignment of II–VI Quantum Dot Heterostructures, The Journal of Physical Chemistry C, Volume 124 (2020) no. 6, p. 3895 | DOI:10.1021/acs.jpcc.9b11443
  • Heena Duggal; Parasmani Rajput; Igor Alperovich; Tatyana Asanova; Devinder Mehta; S.N. Jha; Sanjeev Gautam XANES spectroscopic studies at L3 edge of 79Au in its various chemical forms, Vacuum, Volume 176 (2020), p. 109294 | DOI:10.1016/j.vacuum.2020.109294
  • Daiki Kido; Yohei Uemura; Yuki Wakisaka; Hiroko Ariga-Miwa; Satoru Takakuasgi; Kiyotaka Asakura Thorough Search Analysis of Extended X-ray Absorption Fine Structure Data for Complex Molecules and Nanomaterials Applications, e-Journal of Surface Science and Nanotechnology, Volume 18 (2020) no. 0, p. 249 | DOI:10.1380/ejssnt.2020.249
  • Steven B. Torrisi; Matthew R. Carbone; Brian A. Rohr; Joseph H. Montoya; Yang Ha; Junko Yano; Santosh K. Suram; Linda Hung Random forest machine learning models for interpretable X-ray absorption near-edge structure spectrum-property relationships, npj Computational Materials, Volume 6 (2020) no. 1 | DOI:10.1038/s41524-020-00376-6
  • Martin E. McBriarty; Vijay K. Narasimhan; Stephen L. Weeks; Ashish Pal; Huazhi Fang; Trevor A. Petach; Apurva Mehta; Ryan C. Davis; Sergey V. Barabash; Karl A. Littau Crystal Phase Distribution and Ferroelectricity in Ultrathin HfO2–ZrO2 Bilayers, physica status solidi (b), Volume 257 (2020) no. 1 | DOI:10.1002/pssb.201900285
  • Pablo David Esquinazi; Wolfram Hergert; Markus Stiller; Lukas Botsch; Hendrik Ohldag; Daniel Spemann; Martin Hoffmann; Waheed A. Adeagbo; Angelika Chassé; Sanjeev K. Nayak; Hichem Ben Hamed Defect‐Induced Magnetism in Nonmagnetic Oxides: Basic Principles, Experimental Evidence, and Possible Devices with ZnO and TiO2, physica status solidi (b), Volume 257 (2020) no. 7 | DOI:10.1002/pssb.201900623
  • D. Hodges; Juergen Thieme; Fernando Camino; Mingxing Li; Mircea Cotlet; Nusnin Akter; J. Anibal Boscoboinik; Luis Ocampo; Aleksey Bolotnikov; Shaimum Shahriar; Clara Camarillo; Carlos Maldonado; Yves Ramirez; Victor Rodriguez; Tahmina Akter; Geoffrey Saupe; Garth Williams, 2019 IEEE 46th Photovoltaic Specialists Conference (PVSC) (2019), p. 1170 | DOI:10.1109/pvsc40753.2019.8980653
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  • Elisabetta M. Fiordaliso; Irek Sharafutdinov; Hudson W. P. Carvalho; Jan Kehres; Jan-D. Grunwaldt; Ib Chorkendorff; Christian D. Damsgaard Evolution of intermetallic GaPd2/SiO2 catalyst and optimization for methanol synthesis at ambient pressure, Science and Technology of Advanced Materials, Volume 20 (2019) no. 1, p. 521 | DOI:10.1080/14686996.2019.1603886
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  • Nguyen Van Hung; Cu Sy Thang; Nguyen Ba Duc; Dinh Quoc Vuong; Tong Sy Tien Temperature dependence of theoretical and experimental Debye-Waller factors, thermal expansion and XAFS of metallic Zinc, Physica B: Condensed Matter, Volume 521 (2017), p. 198 | DOI:10.1016/j.physb.2017.06.027
  • Christian Vorwerk; Caterina Cocchi; Claudia Draxl Addressing electron-hole correlation in core excitations of solids: An all-electron many-body approach from first principles, Physical Review B, Volume 95 (2017) no. 15 | DOI:10.1103/physrevb.95.155121
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  • Charles S. Spanjers; Pascal Guillo; T. Don Tilley; Michael J. Janik; Robert M. Rioux Identification of Second Shell Coordination in Transition Metal Species Using Theoretical XANES: Example of Ti–O–(C, Si, Ge) Complexes, The Journal of Physical Chemistry A, Volume 121 (2017) no. 1, p. 162 | DOI:10.1021/acs.jpca.6b12197
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  • Nguyen Ba Duc; Vu Quang Tho; Nguyen Van Hung; Doan Quoc Khoa; Ho Khac Hieu Anharmonic effects of gold in extended X-ray absorption fine structure, Vacuum, Volume 145 (2017), p. 272 | DOI:10.1016/j.vacuum.2017.09.009
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  • Sajid Butt; Wei Xu; Muhammad U. Farooq; Guang K. Ren; Qinghua Zhang; Yingcai Zhu; Sajid U. Khan; Lijuan Liu; Meijuan Yu; Fida Mohmed; Yuanhua Lin; Ce-Wen Nan Enhanced Thermoelectricity in High-Temperature β-Phase Copper(I) Selenides Embedded with Cu2Te Nanoclusters, ACS Applied Materials Interfaces, Volume 8 (2016) no. 24, p. 15196 | DOI:10.1021/acsami.6b02086
  • Yuanyuan Li; Olga Kraynis; Joshua Kas; Tsu-Chien Weng; Dimosthenis Sokaras; Renee Zacharowicz; Igor Lubomirsky; Anatoly I. Frenkel Geometry of electromechanically active structures in Gadolinium - doped Cerium oxides, AIP Advances, Volume 6 (2016) no. 5 | DOI:10.1063/1.4952645
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  • Barbara E. Etschmann; Weihua Liu; Allan Pring; Pascal V. Grundler; Blake Tooth; Stacey Borg; Denis Testemale; Dale Brewe; Joël Brugger The role of Te(IV) and Bi(III) chloride complexes in hydrothermal mass transfer: An X-ray absorption spectroscopic study, Chemical Geology, Volume 425 (2016), p. 37 | DOI:10.1016/j.chemgeo.2016.01.015
  • Daniel Grolimund; Paul Wersin; Jocelyne Brendlé; Joffrey Huve; Leena Kiviranta; Margit Snellman Interaction of titanium with smectite within the scope of a spent fuel repository: A spectroscopic approach, Clay Minerals, Volume 51 (2016) no. 2, p. 249 | DOI:10.1180/claymin.2016.051.2.11
  • Dugan Hayes; Ryan G. Hadt; Jonathan D. Emery; Amy A. Cordones; Alex B. F. Martinson; Megan L. Shelby; Kelly A. Fransted; Peter D. Dahlberg; Jiyun Hong; Xiaoyi Zhang; Qingyu Kong; Robert W. Schoenlein; Lin X. Chen Electronic and nuclear contributions to time-resolved optical and X-ray absorption spectra of hematite and insights into photoelectrochemical performance, Energy Environmental Science, Volume 9 (2016) no. 12, p. 3754 | DOI:10.1039/c6ee02266a
  • Teck Kwang Choo; Barbara Etschmann; Cordelia Selomulya; Lian Zhang Behavior of Fe2+/3+ Cation and Its Interference with the Precipitation of Mg2+ Cation upon Mineral Carbonation of Yallourn Fly Ash Leachate under Ambient Conditions, Energy Fuels, Volume 30 (2016) no. 4, p. 3269 | DOI:10.1021/acs.energyfuels.5b02867
  • Alexander Hoffmann; Julia Stanek; Benjamin Dicke; Laurens Peters; Benjamin Grimm‐Lebsanft; Alina Wetzel; Anton Jesser; Matthias Bauer; Manuel Gnida; Wolfram Meyer‐Klaucke; Michael Rübhausen; Sonja Herres‐Pawlis Implications of Guanidine Substitution on Copper Complexes as Entatic‐State Models, European Journal of Inorganic Chemistry, Volume 2016 (2016) no. 29, p. 4731 | DOI:10.1002/ejic.201600655
  • Francesco d’Acapito X-ray Absorption Spectroscopy Studies on Materials Obtained by the Sol-Gel Route, Handbook of Sol-Gel Science and Technology (2016), p. 1 | DOI:10.1007/978-3-319-19454-7_31-1
  • Eléonor Acher; Yanis Hacene Cherkaski; Thomas Dumas; Christelle Tamain; Dominique Guillaumont; Nathalie Boubals; Guilhem Javierre; Christoph Hennig; Pier Lorenzo Solari; Marie-Christine Charbonnel Structures of Plutonium(IV) and Uranium(VI) with N,N-Dialkyl Amides from Crystallography, X-ray Absorption Spectra, and Theoretical Calculations, Inorganic Chemistry, Volume 55 (2016) no. 11, p. 5558 | DOI:10.1021/acs.inorgchem.6b00592
  • Sebastien Kerisit; Eric J. Bylaska; Michael S. Massey; Martin E. McBriarty; Eugene S. Ilton Ab Initio Molecular Dynamics of Uranium Incorporated in Goethite (α-FeOOH): Interpretation of X-ray Absorption Spectroscopy of Trace Polyvalent Metals, Inorganic Chemistry, Volume 55 (2016) no. 22, p. 11736 | DOI:10.1021/acs.inorgchem.6b01773
  • M. Luisa Fdez‐Gubieda; Ana García‐Prieto; Javier Alonso; Carlo Meneghini X‐Ray Absorption Fine Structure Spectroscopy in Fe Oxides and Oxyhydroxides, Iron Oxides (2016), p. 397 | DOI:10.1002/9783527691395.ch17
  • N. T. H. Le; T. D. Thanh; V.-T. Pham; T. L. Phan; V. D. Lam; D. H. Manh; T. X. Anh; T. K. C. Le; N. Thammajak; L. V. Hong; S. C. Yu Structure and high photocatalytic activity of (N, Ta)-doped TiO2 nanoparticles, Journal of Applied Physics, Volume 120 (2016) no. 14 | DOI:10.1063/1.4961718
  • D. T. Olive; D. L. Wang; C. H. Booth; E. D. Bauer; A. L. Pugmire; F. J. Freibert; S. K. McCall; M. A. Wall; P. G. Allen Isochronal annealing effects on local structure, crystalline fraction, and undamaged region size of radiation damage in Ga-stabilized δ-Pu, Journal of Applied Physics, Volume 120 (2016) no. 3 | DOI:10.1063/1.4958856
  • Antonina N Kravtsova; Alexander V Soldatov; Andrew M Walker; Andrew J Berry The Ti environment in natural hibonite: XANES spectroscopy and computer modelling, Journal of Physics: Conference Series, Volume 712 (2016), p. 012089 | DOI:10.1088/1742-6596/712/1/012089
  • Y Podkovyrina; I Pidchenko; T Prüßmann; S Bahl; J. Göttlicher; A Soldatov; T Vitova Probing Covalency in the UO3Polymorphs by U M4edge HR- XANES, Journal of Physics: Conference Series, Volume 712 (2016), p. 012092 | DOI:10.1088/1742-6596/712/1/012092
  • I A Kowalik; E Guziewicz; M Godlewski; D Arvanitis Soft x-ray absorption spectroscopy on Co doped ZnO: structural distortions and electronic structure, Journal of Physics: Conference Series, Volume 712 (2016), p. 012104 | DOI:10.1088/1742-6596/712/1/012104
  • A. Schoekel; J. Melke; M. Bruns; K. Wippermann; F. Kuppler; C. Roth Quantitative study of ruthenium cross-over in direct methanol fuel cells during early operation hours, Journal of Power Sources, Volume 301 (2016), p. 210 | DOI:10.1016/j.jpowsour.2015.09.119
  • Van-Thai Pham; John L. Fulton High-resolution Measurement of Contact Ion-pair Structures in Aqueous RbCl Solutions from the Simultaneous Corefinement of their Rb and Cl K-edge XAFS and XRD Spectra, Journal of Solution Chemistry, Volume 45 (2016) no. 7, p. 1061 | DOI:10.1007/s10953-016-0487-5
  • A. N. Kravtsova; S. A. Suchkova; M. B. Fayn; A. V. Soldatov In silico study of the atomic and electronic structure of quantum dots of the CdTe family doped with atoms of rare earth elements, Journal of Structural Chemistry, Volume 57 (2016) no. 3, p. 491 | DOI:10.1134/s0022476616030100
  • I. A. Pankin; A. N. Kravtsova; O. E. Polozhentsev; A. V. Soldatov Modelling of substitutional defects in the structure of Ti-bearing hibonite, Journal of Structural Chemistry, Volume 57 (2016) no. 7, p. 1369 | DOI:10.1134/s0022476616070106
  • O. E. Polozhentsev; V. K. Kochkina; V. L. Mazalova; A. V. Soldatov Molecular and electronic structure of hydrolized platinum anticancer drugs as revealed by X-ray absorption, IR, UV-Vis spectroscopies and DFT calculations, Journal of Structural Chemistry, Volume 57 (2016) no. 7, p. 1477 | DOI:10.1134/s0022476616070246
  • Jay D. Bourke; Christopher T. Chantler; Yves Joly FDMX: extended X-ray absorption fine structure calculations using the finite difference method, Journal of Synchrotron Radiation, Volume 23 (2016) no. 2, p. 551 | DOI:10.1107/s1600577516001193
  • J.J. Rehr; J. J. Kas; K. Jorissen Theory and Parameter Free Calculations of EELS and X-ray Spectra, Microscopy and Microanalysis, Volume 22 (2016) no. S3, p. 1408 | DOI:10.1017/s1431927616007881
  • Badari Narayana Rao; Luca Olivi; Vasant Sathe; Rajeev Ranjan Electric field and temperature dependence of the local structural disorder in the lead-free ferroelectricNa0.5Bi0.5TiO3: An EXAFS study, Physical Review B, Volume 93 (2016) no. 2 | DOI:10.1103/physrevb.93.024106
  • E. Klevak; F. D. Vila; J. J. Kas; J. J. Rehr; G. T. Seidler Finite-temperature calculations of the Compton profile of Be, Li, and Si, Physical Review B, Volume 94 (2016) no. 21 | DOI:10.1103/physrevb.94.214201
  • J. J. Kas; J. J. Rehr; J. B. Curtis Particle-hole cumulant approach for inelastic losses in x-ray spectra, Physical Review B, Volume 94 (2016) no. 3 | DOI:10.1103/physrevb.94.035156
  • Marco Malvestuto; Antonio Caretta; Barbara Casarin; Federico Cilento; Martina Dell'Angela; Daniele Fausti; Raffaella Calarco; Bart J. Kooi; Enrico Varesi; John Robertson; Fulvio Parmigiani Ultrafast Ge-Te bond dynamics in a phase-change superlattice, Physical Review B, Volume 94 (2016) no. 9 | DOI:10.1103/physrevb.94.094310
  • S. Macke; J. E. Hamann-Borrero; R. J. Green; B. Keimer; G. A. Sawatzky; M. W. Haverkort Dynamical Effects in Resonant X-Ray Diffraction, Physical Review Letters, Volume 117 (2016) no. 11 | DOI:10.1103/physrevlett.117.115501
  • Love Kumar Dhandole; Jungho Ryu; Jeong-Muk Lim; Byung-Taek Oh; Jung Hee Park; Byoung-Gyu Kim; Jum Suk Jang Hydrothermal synthesis of titanate nanotubes from TiO2 nanorods prepared via a molten salt flux method as an effective adsorbent for strontium ion recovery, RSC Advances, Volume 6 (2016) no. 100, p. 98449 | DOI:10.1039/c6ra14769k
  • V. V. Popov; A. P. Menushenkov; Ya. V. Zubavichus; A. A. Yaroslavtsev; D. S. Leshchev; E. S. Kulik; A. A. Yastrebtsev; A. A. Pisarev; S. A. Korovin; N. A. Tsarenko Specific features of the crystal and local structures of compounds formed in the Dy2O3–HfO2 system, Russian Journal of Inorganic Chemistry, Volume 61 (2016) no. 9, p. 1135 | DOI:10.1134/s0036023616090175
  • Petko Chernev; Ivelina Zaharieva; Emanuele Rossini; Artur Galstyan; Holger Dau; Ernst-Walter Knapp Merging Structural Information from X-ray Crystallography, Quantum Chemistry, and EXAFS Spectra: The Oxygen-Evolving Complex in PSII, The Journal of Physical Chemistry B, Volume 120 (2016) no. 42, p. 10899 | DOI:10.1021/acs.jpcb.6b05800
  • Katharina Witte; Cornelia Streeck; Ioanna Mantouvalou; Svetlana A. Suchkova; Heiko Lokstein; Daniel Grötzsch; Wjatscheslav Martyanov; Jan Weser; Birgit Kanngießer; Burkhard Beckhoff; Holger Stiel Magnesium K-Edge NEXAFS Spectroscopy of Chlorophyll a in Solution, The Journal of Physical Chemistry B, Volume 120 (2016) no. 45, p. 11619 | DOI:10.1021/acs.jpcb.6b05791
  • Weine Olovsson; Björn Alling; Martin Magnuson Structure and Bonding in Amorphous Cr1–xCx Nanocomposite Thin Films: X-ray Absorption Spectra and First-Principles Calculations, The Journal of Physical Chemistry C, Volume 120 (2016) no. 23, p. 12890 | DOI:10.1021/acs.jpcc.6b03608
  • Jan Torgersen; Shinjita Acharya; Anup Lal Dadlani; Ioannis Petousis; Yongmin Kim; Orlando Trejo; Dennis Nordlund; Fritz B. Prinz Relating Electronic and Geometric Structure of Atomic Layer Deposited BaTiO3 to its Electrical Properties, The Journal of Physical Chemistry Letters, Volume 7 (2016) no. 8, p. 1428 | DOI:10.1021/acs.jpclett.6b00393
  • Vicki Keast Calculating EELS, Transmission Electron Microscopy (2016), p. 405 | DOI:10.1007/978-3-319-26651-0_14
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  • Elisabetta M. Fiordaliso; Irek Sharafutdinov; Hudson W. P. Carvalho; Jan-D. Grunwaldt; Thomas W. Hansen; Ib Chorkendorff; Jakob B. Wagner; Christian D. Damsgaard Intermetallic GaPd2 Nanoparticles on SiO2 for Low-Pressure CO2 Hydrogenation to Methanol: Catalytic Performance and In Situ Characterization, ACS Catalysis, Volume 5 (2015) no. 10, p. 5827 | DOI:10.1021/acscatal.5b01271
  • Artur Tamm; Alvo Aabloo; Mattias Klintenberg; Malcolm Stocks; Alfredo Caro Atomic-scale properties of Ni-based FCC ternary, and quaternary alloys, Acta Materialia, Volume 99 (2015), p. 307 | DOI:10.1016/j.actamat.2015.08.015
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  • Sandro Jahn; Julien Dubrail; Max Wilke Complexation of Zr and Hf monomers in supercritical aqueous solutions: Insights from ab initio molecular dynamics simulations, Chemical Geology, Volume 418 (2015), p. 30 | DOI:10.1016/j.chemgeo.2014.10.012
  • Melanie Hellinger; Hudson Wallace Pereira de Carvalho; Sina Baier; Loubna Gharnati; Jan‐Dierk Grunwaldt Solvent Influence on the Hydrodeoxygenation of Guaiacol over Pt/SiO2 and Pt/H‐MFI 90 Catalysts, Chemie Ingenieur Technik, Volume 87 (2015) no. 12, p. 1771 | DOI:10.1002/cite.201500143
  • André Severo Pereira Gomes; Florent Réal; Bernd Schimmelpfennig; Ulf Wahlgren; Valérie Vallet Applied Computational Actinide Chemistry, Computational Methods in Lanthanide and Actinide Chemistry (2015), p. 269 | DOI:10.1002/9781118688304.ch11
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  • Aurora E. Clark; Alex Samuels; Katy Wisuri; Sarah Landstrom; Tessa Saul Sensitivity of Solvation Environment to Oxidation State and Position in the Early Actinide Period, Inorganic Chemistry, Volume 54 (2015) no. 13, p. 6216 | DOI:10.1021/acs.inorgchem.5b00365
  • Giulia Veronesi; Thomas Gallon; Aurélien Deniaud; Bastien Boff; Christelle Gateau; Colette Lebrun; Claude Vidaud; Françoise Rollin-Genetet; Marie Carrière; Isabelle Kieffer; Elisabeth Mintz; Pascale Delangle; Isabelle Michaud-Soret XAS Investigation of Silver(I) Coordination in Copper(I) Biological Binding Sites, Inorganic Chemistry, Volume 54 (2015) no. 24, p. 11688 | DOI:10.1021/acs.inorgchem.5b01658
  • Thorbjørn J. Morsing; Samantha N. MacMillan; Jacob W. H. Uebler; Theis Brock-Nannestad; Jesper Bendix; Kyle M. Lancaster Stabilizing Coordinated Radicals via Metal–Ligand Covalency: A Structural, Spectroscopic, and Theoretical Investigation of Group 9 Tris(dithiolene) Complexes, Inorganic Chemistry, Volume 54 (2015) no. 7, p. 3660 | DOI:10.1021/acs.inorgchem.5b00289
  • Sergey A. Guda; Alexander A. Guda; Mikhail A. Soldatov; Kirill A. Lomachenko; Aram L. Bugaev; Carlo Lamberti; Wojciech Gawelda; Christian Bressler; Grigory Smolentsev; Alexander V. Soldatov; Yves Joly Optimized Finite Difference Method for the Full-Potential XANES Simulations: Application to Molecular Adsorption Geometries in MOFs and Metal–Ligand Intersystem Crossing Transients, Journal of Chemical Theory and Computation, Volume 11 (2015) no. 9, p. 4512 | DOI:10.1021/acs.jctc.5b00327
  • Oleg V. Farberovich; Victoria L. Mazalova; Alexander V. Soldatov Quantum model of a solid-state spin qubit: Ni cluster on a silicon surface by the generalized spin Hamiltonian and X-ray absorption spectroscopy investigations, Journal of Magnetism and Magnetic Materials, Volume 394 (2015), p. 422 | DOI:10.1016/j.jmmm.2015.06.069
  • Anup L. Dadlani; Orlando Trejo; Shinjita Acharya; Jan Torgersen; Ioannis Petousis; Dennis Nordlund; Ritimukta Sarangi; Peter Schindler; Fritz B. Prinz Exploring the local electronic structure and geometric arrangement of ALD Zn(O,S) buffer layers using X-ray absorption spectroscopy, Journal of Materials Chemistry C, Volume 3 (2015) no. 47, p. 12192 | DOI:10.1039/c5tc02912k
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  • A. Vega-Flick; J. Mustre de León; N.L. Saini Effect of local atomic phase separation in the x-ray absorption near edge structure spectroscopy of FeSe x Te 1−x, Journal of Physics and Chemistry of Solids, Volume 84 (2015), p. 80 | DOI:10.1016/j.jpcs.2014.09.009
  • L J Tantau; C T Chantler; J D Bourke; M T Islam; A T Payne; N A Rae; C Q Tran Structure determination from XAFS using high-accuracy measurements of x-ray mass attenuation coefficients of silver, 11 keV–28 keV, and development of an all-energies approach to local dynamical analysis of bond length, revealing variation of effective thermal contributions across the XAFS spectrum, Journal of Physics: Condensed Matter, Volume 27 (2015) no. 26, p. 266301 | DOI:10.1088/0953-8984/27/26/266301
  • V L Mazalova; O V Farberovich; A V Soldatov Ni cluster on a silicon surface by the Density Functional Theory and X-ray absorption spectroscopy investigations, Journal of Physics: Conference Series, Volume 640 (2015), p. 012025 | DOI:10.1088/1742-6596/640/1/012025
  • A. N. Kravtsova; M. A. Soldatov; S. A. Suchkova; V. V. Butova; A. L. Bugaev; M. B. Fain; A. V. Soldatov Atomic and electronic structure of CdS-based quantum dots, Journal of Structural Chemistry, Volume 56 (2015) no. 3, p. 517 | DOI:10.1134/s0022476615030191
  • V. A. Shmatko; G. E. Yalovega Features of the chemical bonding in fluorinated and hydrogenated carbon: Nanotubes analysis of polarized NEXAFS spectra, Journal of Structural Chemistry, Volume 56 (2015) no. 6, p. 1084 | DOI:10.1134/s0022476615060098
  • Christian Vorwerk; Kevin Jorissen; John Rehr; Towfiq Ahmed Real-space multiple-scattering Hubbard model calculations ford- andf-state materials, Journal of Synchrotron Radiation, Volume 22 (2015) no. 4, p. 1042 | DOI:10.1107/s1600577515009698
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  • Pathompong Rerksompus; Kanoknan Sarasamak; Banjong Boonchom; Pitiporn Thanomngam First Principles Calculations on Crystal and Electronic Structure of Co2P4O12, Integrated Ferroelectrics, Volume 156 (2014) no. 1, p. 115 | DOI:10.1080/10584587.2014.906865
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  • Dominique Bazin; Arnaud Dessombz; Christelle Nguyen; Hang Korng Ea; Frédéric Lioté; John Rehr; Christine Chappard; Stephan Rouzière; Dominique Thiaudière; Solen Reguer; Michel Daudon The status of strontium in biological apatites: an XANES/EXAFS investigation, Journal of Synchrotron Radiation, Volume 21 (2014) no. 1, p. 136 | DOI:10.1107/s1600577513023771
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  • Christopher J. Patridge; Corey T. Love; Karen E. Swider-Lyons; Mark E. Twigg; David E. Ramaker In-situ X-ray absorption spectroscopy analysis of capacity fade in nanoscale-LiCoO2, Journal of Solid State Chemistry, Volume 203 (2013), p. 134 | DOI:10.1016/j.jssc.2013.04.008
  • Chun-Hai Wang; Dong-Yun Gui; Rui Qin; Feng-Li Yang; Xi-Ping Jing; Guang-Shan Tian; Wenjun Zhu Site and local structure of activator Eu2+ in phosphor Ca10−x(PO4)6Cl2:xEu2+, Journal of Solid State Chemistry, Volume 206 (2013), p. 69 | DOI:10.1016/j.jssc.2013.07.035
  • Wei Xu; Lijuan Liu; Mingqi Cui; Lei Zheng; Yongfeng Hu; Augusto Marcelli; Ziyu Wu Electronic structure and hybridization of CaS by means of X-ray absorption spectroscopy at Ca and S K-edges, Journal of Synchrotron Radiation, Volume 20 (2013) no. 1, p. 110 | DOI:10.1107/s0909049512040617
  • Arnaud Dessombz; Christelle Nguyen; Hang-Korng Ea; Stephan Rouzière; Eddy Foy; Didier Hannouche; Solene Réguer; Frederic-Emmanuel Picca; Dominique Thiaudière; Frédéric Lioté; Michel Daudon; Dominique Bazin Combining μX-ray fluorescence, μXANES and μXRD to shed light on Zn2+ cations in cartilage and meniscus calcifications, Journal of Trace Elements in Medicine and Biology, Volume 27 (2013) no. 4, p. 326 | DOI:10.1016/j.jtemb.2013.02.001
  • Helmut Bönnemann; Guram Khelashvili; Josef Hormes; Timma‐Joshua Kühn; Wolf‐Jürgen Richter Nanostructured Metal Particles for Catalysts and Energy‐Related Materials, Nanomaterials in Catalysis (2013), p. 123 | DOI:10.1002/9783527656875.ch4
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  • Xiaoxuan Guo; Jin Wu; Yun-Mui Yiu; Yongfeng Hu; Ying-Jie Zhu; Tsun-Kong Sham Drug–nanocarrier interaction—tracking the local structure of calcium silicate upon ibuprofen loading with X-ray absorption near edge structure (XANES), Physical Chemistry Chemical Physics, Volume 15 (2013) no. 36, p. 15033 | DOI:10.1039/c3cp50699a
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  • Brian A. Mattern; Gerald T. Seidler Theoretical treatments of the bound-free contribution and experimental best practice in X-ray Thomson scattering from warm dense matter, Physics of Plasmas, Volume 20 (2013) no. 2 | DOI:10.1063/1.4790659
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  • Thomas X. Carroll; Maria G. Zahl; Knut J. Børve; Leif J. Sæthre; Piero Decleva; Aurora Ponzi; Joshua J. Kas; Fernando D. Vila; John J. Rehr; T. Darrah Thomas Intensity oscillations in the carbon 1s ionization cross sections of 2-butyne, The Journal of Chemical Physics, Volume 138 (2013) no. 23 | DOI:10.1063/1.4810870
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  • Max Wilke; Christian Schmidt; Julien Dubrail; Karen Appel; Manuela Borchert; Kristina Kvashnina; Craig E. Manning Zircon solubility and zirconium complexation in H2O+Na2O+SiO2±Al2O3 fluids at high pressure and temperature, Earth and Planetary Science Letters, Volume 349-350 (2012), p. 15 | DOI:10.1016/j.epsl.2012.06.054
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  • Towfiq Ahmed; Tanmoy Das; J. J. Kas; Hsin Lin; B. Barbiellini; Fernando D. Vila; R. S. Markiewicz; A. Bansil; J. J. Rehr X-ray absorption near-edge spectra of overdopedLa2−xSrxCuO4high-Tcsuperconductors, Physical Review B, Volume 83 (2011) no. 11 | DOI:10.1103/physrevb.83.115117
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