XAFS16

Aug 23, 2015, 8:00 AM → Aug 28, 2015, 6:00 PM UTC

Sun, August 23 ¶

2:30 PM Registration

7:00 PM Welcome party

Mon, August 24 ¶

7:30 AM Registration

Welcome Session¶

9:10 AM General announcements

empty¶

III: Advanced Methods¶

1 X-ray emission spectroscopic studies of biological catalysis¶

Speaker: Mrs Serena de Beer

10:00 AM Coffee Break

I: Theory and Modelling, Data analysis¶

Fundamental Theory

2 Advances in the theory and calculation of many-body effects in x-ray spectra¶

Speaker: J.J. Kas

3 Dynamic structural disorder and reactivity in supported metal nanocatalysts¶

Speaker: F.D. Vila

4 Efficient Bethe-Salpeter equation calculations of x-ray spectra of large systems¶

Speaker: K. Gilmore

5 FEFF85EXAFS: open source theoretical standards for EXAFS analysis¶

Speaker: B. Ravel

III: Advanced Methods: III¶

6 State-dependent fluorescence through the Coulomb exchange¶

Speaker: Piter S. Miedema (FG-ISRR, Helmholtz-Zentrum Berlin, Germany)

7 Extracting Electronic Structure Information from 1s2p RIXS and L-edge XAS of Transition Metal Complexes¶

Speaker: T. Kroll

8 Orbital mixing and multiplet effects in the K absorption pre-edges of TiO2 and Mn2O3¶

Speaker: Mr Pieter Glatzel (European Synchrotron Radiation Facility, Grenoble, France)

9 Non-resonant X-ray Raman scattering spectroscopy¶

Speaker: Mr Simo Huotari (Department of Physics, University of Helsinki, Finland)

IV: Chemistry, catalysis, operando and time-resolved studies: IV¶

10 Origin of giant electrostriction in Gd doped ceria revealed by differential QEXAFS¶

Speaker: Mr Yuanyuan Li (Department of Physics, Yeshiva University, New York, New York, United States)

11 Quick XAFS system with millisecond time resolution¶

Speaker: Mr Tomoya Uruga (Japan Synchrotron Radiation Research Institute, SPring-8, Japan; The University of Electro-Communications, Innovation Research Center for Fuel Cells, Japan)

12 ROCK: the Quick-EXAFS beamline at SOLEIL¶

Speaker: Mrs Laurent Barthe (ynchrotron SOLEIL, Gif-sur-Yvette, France)

13 Nucleation and Growth Kinetics of Multinary Nanocrystals by Quick Extended X-ray Absorption Fine Structure¶

Speaker: Mr Justus Just (Bergische Universität Wuppertal, Wuppertal, Germany; Helmholtz-Zentrum Berlin für Materialien und Energie, Berlin, Germany)

V: Radionuclides, actinides, earth and environmental¶

14 Coordination environment of Hg(II) bound to E. coli in the presence and absence of organic ligands: influence of metabolic activity¶

Speaker: Mrs Sara Thomas (Department of Civil and Environmental Engineering, Northwestern University, Evanston, IL US)

15 An X-ray absorption spectroscopy study of Cd binding onto a halophilic archaeon¶

Speaker: Mr A.R. Showalter

16 Absorption and Mobility of Cr and Zn in Soil in the Vicinity of Jordan River¶

Speaker: Mr Messaoud Harfouche (Synchrotron-light for Experimental Science and Applications in the Middle East, Jordan)

17 Zn K-edge XAFS for the study of river material reactivity towards metals¶

Speaker: Mr Mathieu Le Meur (Laboratoire Interdisciplinaire des Environnements Continentaux, CNRS Université de Lorraine, 15 avenue du Charmois, Vandœuvre lès Nancy, France)

12:10 PM Lunch break

I: Theory and Modelling, Data analysis: Theory and Modelling, Data analysis¶

Fundamental Theory

18 A toolbox for the strong-field representation of charge transfer multiplets of transition metal compounds¶

Speaker: M.U. Delgado-Jaime

19 EXAFS analysis using the new Graphical User Interface of the GNXAS suite of programs¶

Speaker: K. Hatada

20 Disappearance of correlations in the atom motion upon hydrogen intercalation into ReO3 lattice: in-situ EXAFS study, deciphered by a novel reverse Monte Carlo/evolutionary algorithm approach¶

Speaker: J. Timoshenko

21 Efficient multicore parallelization of the finite difference method for x-ray absorption spectroscopy in the FDMNES code¶

Speaker: A.A. Guda

22 X-ray absorption spectra of graphene and graphene oxide by Full Potential Multiple Scattering calculations with self-consistent potential¶

Speaker: X. Junquig

IV: Chemistry, catalysis, operando and time-resolved studies: Chemistry, catalysis, operando and time-resolved studies¶

23 Geometric and electronic structure of Au on Au/CeO2 catalysts during the CO oxidation: Deactivation by reaction induced particle growth¶

Speaker: A.M. Abdel-Mageed

24 Mechanochemical preparation and local structural analysis of Pd-LaFeO3 solid solutions by Pd K- and L3-edge X-ray absorption spectroscopy¶

Speaker: T. Uchiyama

25 Local environment and electronic structure of active sites in Cu-SSZ-13 deNOx catalyst under reaction conditions¶

Speaker: C. Lamberti

26 Confinement effects of carbon nanotubes on catalysis¶

Speaker: F. Zhang

27 Operando structure-activity correlations in applied catalytic systems: Oscillatory CO oxidation in exhaust gas catalysts¶

Speaker: A. Gänzler

V: Radionuclides, actinides, earth and environmental: Radionuclides, actinides, earth and environmental¶

28 Zn(II)/Cu(II) cross-coordination to Ab peptides can modulate the peptide aggregation propensity. A XAS structural study¶

Speaker: E. de Santis

29 Insights into the electronic structure of iron atoms in FeMo cofactor of nitrogenase and related models¶

Speaker: J. Kowalska

30 Metal-hydride intermediates in FeFe and NiFe hydrogenase enzymes detected and characterized by XAS/XES and DFT¶

Speaker: R. Kositzki

31 Progress in XANES ab initio calculations of complex metalloenzymes with two metal centers¶

Speaker: W.S. Chu

32 Characterization of surface contaminants of medical devices¶

Speaker: B. Pollakowski

VI: Material Science¶

33 Tracking of the changes during nucleation and growth of nanoparticles in solution – MCR-ALS analysis of time-resolved XANES data¶

Speaker: M. Staniuk

34 Interfacial water on nanodiamonds in colloidal dispersions probed by transmission X-ray absorption spectroscopy¶

Speaker: T. Petit

35 In situ XAS uncovering the mechanisms of thermal stabilization of polymer-clay nanocomposites¶

Speaker: H.W.P. Carvalho

36 Characterizing the structural properties of the NPs formed by ion implantation in LPCVD and PECVD Si3N4 using XAS¶

Speaker: S. Mirzaei

37 Advanced ultralow-k organosilicate glasses: NEXAFS study¶

Speaker: A. Konashuk

3:10 PM Coffee break

II. New sources and new instrumentation¶

38 Upgraded X-ray Spectroscopy Microprobe Beamline 13-ID-E of the Advanced Photon Source¶

Speaker: M. Newville

39 X-ray Absorption Spectroscopy under Extremes¶

Speaker: O. Mathon

40 Quick XAFS system with millisecond time resolution¶

Speaker: T. Uruga

41 High-Flux EXAFS Beamline P64 at PETRAIII¶

Speaker: W. Caliebe

42 The new QEXAFS monochromator, detection and data acquisition system at the SuperXAS beamline (SLS) for EXAFS spectroscopy with 15 ms time resolution¶

Speaker: O. Müller

VI: Material Science¶

43 Negative thermal expansion of ScF3: an EXAFS study at the Scandium K-edge from 10 K up to 1100 K¶

Speaker: S. Ali

44 Identification of carbon bonds in graphene oxide using soft x-ray reflectometry¶

Speaker: H. Wahab

45 High-resolution x-ray absorption and emission spectroscopy study of Mn incorporation in AlxGa1-xN hetero-structures¶

Speaker: M. Rovezzi

46 Local atomic and electronic structure of ferroelectric materials: X-ray investigation and computer modeling¶

Speaker: G. Sukharina

47 Synthesis, characterization and modeling of i-Al65Cu23Fe12 quasicrystals¶

Speaker: O. Polozhentsev

VIII: Soft Matter and biology¶

48 Progress in XANES ab initio calculations of complex metalloenzymes with two metal centers¶

Speaker: W.S. Chu

49 Metal-hydride intermediates in FeFe and NiFe hydrogenase enzymes detected and characterized by XAS/XES and DFT¶

Speaker: R. Kositzki

50 Insights into the electronic structure of iron atoms in FeMo cofactor of nitrogenase and related models¶

Speaker: J. Kowalska

51 Zn(II)/Cu(II) cross-coordination to Ab peptides can modulate the peptide aggregation propensity. A XAS structural study¶

Speaker: E. de Santis

52 Characterization of surface contaminants of medical devices¶

Speaker: B. Pollakowski

IV: Chemistry, catalysis, operando and time-resolved studies¶

53 Precise observation of structural change of Pd nanoparticles during surface adsorption and catalytic reaction¶

Speaker: D. Matsumura

54 Confinement effects of carbon nanotubes on catalysis¶

Speaker: F. Zhang

55 Mechanochemical preparation and local structural analysis of Pd-LaFeO3 solid solutions by Pd K- and L3-edge X-ray absorption spectroscopy¶

Speaker: T. Uchiyama

56 Geometric and electronic structure of Au on Au/CeO2 catalysts during the CO oxidation: Deactivation by reaction induced particle growth¶

Speaker: A.M. Abdel-Mageed

57 Operando structure-activity correlations in applied catalytic systems: Oscillatory CO oxidation in exhaust gas catalysts¶

Speaker: A. Gänzler

5:40 PM Evening break, transition to poster session

Poster Session I¶

Tue, August 25 ¶

II. New sources and new instrumentation¶

58 Ultrafast X-ray Spectroscopic Probing of Catalytic Surface Chemical Reactions using LCLS¶

Speaker: Anders Nilsson

V: Radionuclides, actinides, earth and environmental¶

59 Emerging applications of high-resolution XANES spectroscopy in environmental science¶

Speaker: Alain Manceau

9:40 AM Conference picture and general announcements

10:00 AM Coffee Break

XEFL¶

60 XFEL-Spectroscopies at XFELs, Short Introduction¶

Speaker: C. Bressler

61 Implications of adding the dimension of time to science with X-rays¶

Speaker: A. Föhlisch

62 Orbital-specific mapping of chemical dynamics¶

Speaker: P. Wernet

63 Ultrafast generation of magnetic ordering in a first order phase transition in FeRh¶

Speaker: A. Scherz

64 Stimulating soft X-ray emission from condensed matter¶

Speaker: M. Beye

IV: Chemistry, catalysis, operando and time-resolved studies: Surfaces and Interfaces¶

65 Polarization dependent total reflection fluorescence XAFS and the control of metal structures on oxide surfaces¶

Speaker: K. Asakura

66 XAFS study of the local structure of iron on the (0001) surface of the topological insulator Bi2Se3¶

Speaker: H.L. Meyerheim

67 Atomically precise semiconductor-graphene interfaces by Ge intercalation¶

Speaker: N.I. Verbitskiy

68 The Role Of Ag and Sb Ions In The Resistive Switching Mechanism Of Conductive Bridging Random Access Memories¶

Speaker: F. d’Acapito

V: Radionuclides, actinides, earth and environmental¶

69 Exploring the formation and structural diversity of Fe(III)-precipitates in aquatic systems using XAS¶

Speaker: A. Voegelin

70 Probing the 3d states of Fe in goethite using Al K-edge XANES spectroscopy¶

Speaker: M. Ducher

71 Metal (Hydr)oxides for the removal of Cr(VI) from drinking¶

Speaker: P. Fani

72 X-ray microspectroscopic investigations of heavy metal uptake by argillaceous rocks¶

Speaker: R. Dähn

VI: Material Science: Operando and timeresolved¶

73 Thermo-mechanical behaviour of EVA|CNT composites studied through in situ NEXAFS spectroscopy¶

74 Time-resolved XAFS in kinetic formation and transition mechanism of nanoclusters and nanocrystals¶

Speaker: T. Yao

75 Operando X-ray absorption spectroscopy: A key technique to understand the structure-function-relationship of noble metal doped gas sensing materials¶

Speaker: D. Degler

76 In situ XANES/EXAFS study of the formation of doped and undoped hollow g-Fe2O3 nanoparticles¶

Speaker: S.G. Kwon

III: Advanced Methods: Advanced Methods¶

77 Probing the magnetization dynamics of spin valve systems using x-detected ferromagnetic resonance¶

Speaker: G. van der Laan

78 The quality of X-ray Absorption Fine Structure measurements by Transmission for dilute systems, using the Hybrid Technique¶

Speaker: C.T. Chantler

79 Time-resolved x-ray absorption and emission spectroscopies to determine the structure of the catalytic active site¶

Speaker: M. Nachtegaal

80 Yoneda-XAFS experiments with X-ray area detectors¶

Speaker: J.-C. Gasse

12:10 PM Lunch Break

VII. Energy-related materials¶

81 Electrochemical operando soft x-ray emission spectroscopy for Li-ion-battery electrodes¶

Speaker: D. Asakura

82 Operando XAS Characterization of LiS Batteries¶

Speaker: Y. Gorlin

83 In situ XAS/XRD Study of Li2FeSiO4 as LIB Cathode Material¶

Speaker: Z. Arthur

84 In-situ techniques for soft X-ray spectroscopy on catalytic and electrochemical systems¶

Speaker: C. Schwanke

85 Operando XAS study of Li-S batteries¶

Speaker: G. Aquilanti

XEFL¶

86 Probing chemical reaction dynamics with atomic specificity and resolution¶

Speaker: K. Gaffney

87 Tracking light-induced ultrafast transformations of transition metal complexes¶

Speaker: G. Vankó

88 Developments for time-resolved x-ray spectroscopies using X-ray Free Electron Lasers at SACLA¶

Speaker: T. Katayama

89 Femto to Picosecond Transient States of a Photoexcited WO3 Photocatalyst¶

Speaker: Y. Uemura

90 Development in Ultrafast X-ray Spectroscopy at the X-ray Pump Probe Instrument of the LCLS¶

Speaker: D. Zhu

III: Advanced Methods¶

91 Homogeneous catalysis and high resolution hard X-ray absorption and emission spectroscopy¶

Speaker: M. Bauer

92 Abrupt vs. gradual spin-crossover in classic Fe(II) and Fe(III) compounds analyzed by high-resolution XAS/XES and DFT¶

Speaker: S. Mebs

93 In situ site-selective K-edge XAS: A powerful probe of the transformation of mixed-valence compounds¶

Speaker: A. Bordage

94 Redox sensitivity of cobalt in the CoMoS and CoNiMoS HDS catalyst: a Resonant Inelastic X-ray Scattering study¶

Speaker: M. al Samarai

95 Looking at one proton with XES¶

Speaker: A. Mijovilovich

IV: Chemistry, catalysis, operando and time-resolved studies¶

96 Ex-situ and in-situ investigations of thermal anti-oxidation treatments of Cr-Ni steels by reflection mode EXAFS¶

Speaker: D. Lützenkirchen-Hecht

97 In situ X-ray absorption spectroscopy characterization of the incipient growth of ZnO thin films by atomic layer deposition¶

Speaker: M.-H. Chu

98 In situ XAFS and XRD observation during a preparation process of an electroluminescent Tb doped alumina film¶

Speaker: K.K. Bando

99 Atomic structure of PtCu nanoparticles in PtCu/C catalysts prepared by simultaneous and sequential deposition of components on carbon support¶

Speaker: L.A. Bugaev

100 EXAFS-A Powerful Tool to Determine the Structure of Active Species in Single-atom Catalysts¶

Speaker: L. Zhang

V: Radionuclides, actinides, earth and environmental¶

101 XAFS in high-energy-density matter: solid iron up to 560GPa¶

Speaker: Y. Ping

102 Structural Properties of Sodium-Rich Carbonate-Silicate Melts: An In-situ High-Pressure EXAFS Study on Y and Sr¶

Speaker: J. Pohlenz

103 An XAS study of lead speciation in chloride solutions under hydrothermal conditions¶

Speaker: N. Rae

104 Large area – high spatial resolution iron XANES mapping of impact melt-bearing breccias¶

Speaker: M.J. Ward

105 Discovering effect of radiation interaction on color of freshwater cultured pearls¶

Speaker: S. Pongkrapan

3:20 PM Coffee Break

General session¶

VII. Energy-related materials¶

106 Asymmetric pathways in the electrochemical conversion reaction of NiO as battery electrode with high storage capacity¶

Speaker: M. Marcus

107 XAS spectroscopic fingerprint of the active site in non-precious metal electrocatalysts for PEM fuel cells¶

Speaker: A. Zitolo

108 A XAS study of the local environment and reactivity of Pt-sites in functionalized UiO-67 MOFs¶

Speaker: E. Borfeccia

109 On the electronic structure and coordination geometry of iron based metallo-supramolecular coordination polyelectrolytes in working electrochromic devices¶

Speaker: W. Szczerba

XEFL¶

110 X-Ray Spectroscopy at XFELs – Present and Future¶

111 Revealing charge carrier trapping in ZnO nanoparticles with femtosecond time-resolved X-ray spectroscopy¶

Speaker: T. Penfold

112 RIXS spectroscopy at hard XFELs using non-monochroma-tized SASE pulses¶

Speaker: Y. Kayser

113 Matter under extreme conditions probed with ultrafast XANES on FEL facilities¶

Speaker: M. Harmand

114 XFEL-close out¶

Speaker: C. Bressler

V: Radionuclides, actinides, earth and environmental¶

115 Ground state character in high-resolution x-ray absorption at M, N and O edges of actinides¶

Speaker: S.M. Butorin

116 Using X-ray Raman to Study Soil Carbon Biogeochemistry¶

Speaker: B. Mishra

117 XAFS study of copper(II) diethylenetriamine complexes having different coordination geometries¶

Speaker: A. Gaur

118 X-Ray Absorption Spectroscopic analyses of stable Fe-phases in aged cements¶

Speaker: M. Vespa

VI: Material Science¶

119 Local structure and bonding of magnetic dopants in Bi2Se3 and Bi2Te3 topological insulator thin films¶

Speaker: A. Figueroa

120 Subtle local structural variations in oxygen deficient niobium germanate thin film glasses as revealed by x-ray absorption spectroscopy¶

Speaker: M.A. Sahiner

121 Soft x-ray absorption spectroscopy on Atomic Layer Deposition grown ZnO films¶

Speaker: I.A. Kowalik

122 EXAFS study on the structural properties of In and In + C implanted Ge¶

Speaker: R. Feng

5:20 PM Evening break, transition to poster session

Poster Session II¶

Wed, August 26 ¶

IV: Chemistry, catalysis, operando and time-resolved studies¶

IX. Microscopy, beamlines, applications, cultural heritage¶

IXAS presentation¶

IUCr presentation¶

10:00 AM Coffee break

IX. Microscopy, beamlines, applications, cultural heritage¶

II. New sources and new instrumentation¶

IV: Chemistry, catalysis, operando and time-resolved studies¶

VI: Material Science¶

12:30 PM Lunch break

Excursion¶

Thu, August 27 ¶

V: Radionuclides, actinides, earth and environmental¶

I: Theory and Modelling, Data analysis¶

Fundamental Theory

General announcement¶

9:50 AM Coffee break

XEFL¶

I: Theory and Modelling, Data analysis¶

Fundamental Theory

III: Advanced Methods¶

V: Radionuclides, actinides, earth and environmental¶

VI: Material Science¶

Fri, August 28 ¶

VI: Material Science: Materials Science¶

IXAS awards¶

General announcement¶

9:40 AM Coffee break

VI: Material Science: Nanomagnetism & Multiferroics¶

123 XMCD on Fe-based nanoparticles: Two examples of theory and experiment complementing one another¶

Speaker: C. Schmitz-Antoniak