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Book of Abstracts Book of Abstracts 3rd International Conference on Ultrafast Structural Dynamics June 10-12, 2015 ETH Zurich Conference Chairs: Peter Hamm (University of Zurich) Steven Johnson (ETH Zurich) 3rd International Conference on Ultrafast Structural Dynamics 2 3rd International Conference on Ultrafast Structural Dynamics Wednesday, June 10 8:30-8:40 Opening remarks (S. Johnson, ETHZ) Session A: Free-electron lasers and structural dynamics in biology Chair: S. Johnson 8:40-9:10 R. Abela (PSI): “The SwissFEL X-Ray Laser Project” 9:10-9:40 K. Nass (MPI-MR, Heidelberg): “Ultra-Fast Time-Resolved Serial Femtosecond Crystallography on Myoglobin Ligand Dissociation” 9:40-10:00 J. Ihalainen (U. JyVaskyla): “Light Induced Conformational Changes of Red Light Photosensor Detected by Time-Resolved X-ray Scattering” 10:00-10:20 N. Engel (HZ Berlin & FU Berlin): “Femtosecond Laser-DriVen Dynamics of Solvated Ferricyanide” 10:20-10:50 Coffee break Session B: Multidimensional spectroscopy and applications in biology Chair: K. Nass 10:50-11:20 M. Chergui (EPFL): “Ultrafast Studies of Tryptophan-Mediated Electron Transfer in Proteins” 11:20-11:50 K. Kubarych (U. Michigan): “Structural Dynamics in Solution and Engineered Proteins with 2D-IR and Simulation” 11:50-12:10 I. A. Heisler (U. East Anglia): “Porphorin Dimer: Twisting Dynamics Revealed by 2D Electronic Spectroscopy” 12:10-14:00 Lunch Session C: Solid-state structural dynamics I Chair: P. Werner 14:00-14:30 H. Dürr (SLAC): “Imaging the Ultrafast Spin-Lattice Motion during All- Optical Switching of Ferromagnets” 14:30-15:00 P. Beaud (PSI): “A Detailed View on the Ultrafast Photo-Induced Phase Transition in Pr0.5Ca0.5MnO3” 15:00-15:20 C. Laulhé (Soleil): “Photo-Induced Phase Transition between Charge Density Wave States in 1T-TaS2” 15:20-15:40 E. Baldini (EPFL): “Evidence for Pre-Formed Cooper Pairs in the Pseudogap Phase of Slightly Underdoped NdBa2Cu3O6+x” 15:40-16:10 Coffee break 3 3rd International Conference on Ultrafast Structural Dynamics Session D: Electron transfer and dynamics in transition metals Chair: M. Chergui 16:10-16:40 K. Haldrup (TU Denmark): “Electronic and Structural Dynamics in Transition Metal Complexes—Recent Results from Synchrotron and XFEL Experiments” 16:40-17:10 K. Gaffney (Stanford & SLAC): “Tracking the Charge and Spin Dynamics of Electronic Excited States in Inorganic Complexes” 17:10-17:30 C. Milne (PSI): “Revealing Charge Carrier Trapping in ZnO Nanoparticles with Femtosecond Time-Resolved X-ray Spectroscopy” 19:00-21:00 Poster session Thursday, June 11 8:30-8:40 Presentation of the special issue of Structural Dynamics Session E: Spectroscopic investigations Chair: K. Gaffney 8:40-9:10 M. Khalil (U. Washington): “Two-Dimensional Fourier Transform Vibrational-Electronic Spectroscopy” 9:10-9:40 T. Brixner (U. Würzburg): “Chirality-Sensitive Ultrafast Spectroscopy” 9:40-10:00 R. Costard (MBI): “Ultrafast Phosphate Hydration Dynamics in Bulk H2O“ 10:00-10:20 M. S. PshenichnikoV (U. Groningen): “Towards Bulk Heterojunction-Free Organic Solar Cells” 10:20-10:50 Coffee break Session F: Prospects for nonlinear EUV and x-ray spectroscopies Chair: C. Milne 10:50-11:20 S. Mukamel (UC IrVine): “Probing Charge and Energy Transfer in Molecules by Multidimensional Stimulated Raman Spectroscopy” 11:20-11:50 C. Masciovechio (Elettra): “Towards FEL Based Four Wave Mixing” 11:50-12:10 J. Grilj (EPFL): “Heterodyne Transient Grating Signal in the Extreme Ultraviolet” 12:10-14:00 Lunch 4 3rd International Conference on Ultrafast Structural Dynamics Session G: Solid-state structural dynamics II Chair: P. Beaud 14:00-14:30 P. Werner (U. Fribourg): “Nonequilibrium Dynamical Mean Field Simulation of Electron-Phonon Systems” 14:30-15:00 F. Carbone (EPFL): “The Mott Energy Scale Revealed by Ultrafast Spectroscopy in Transition Metal Oxides” 15:00-15:20 L. Rettig (PSI): “Ultrafast Structural Dynamics of the Fe-Pnictide Parent Compound BaFe2As2” 15:20-16:00 Coffee break Session H: Scattering-based methods Chair: T. Elsaesser 16:00-16:30 H. Ihee (KASIT): “Femtosecond X-ray Liquidography Captures the Formation of Chemical Bond in the Solution Phase” 16:30-17:00 M. Trigo (SLAC): “Phonon Spectroscopy by Fourier-Transform Inelastic X-ray Scattering” 17:00-17:20 M. Hengsberger (U. Zurich): “Study of Coherent Phonon Excitation by Means of Time-Resolved Photoelectron Diffraction” 19:00 Conference Dinner (Zunfthaus zur Saffran) Friday, June 12 Session I: Ultrafast structural dynamics with electrons Chair: F. Carbone 8:30-9:00 D. Miller (MPI-SDM & U. Toronto): “Mapping Atomic Motions with Ultrabright Electrons: DeVeloping a Reaction Mode Basis for Chemistry” 9:00-9:30 J. Demsar (U. Mainz): “CooperatiVe Atomic Motion probed by Femtosecond Electron Diffraction” 9:30-9:50 W. A. Bryan (Swansea UniVersity): “Femtosecond Electron Microscopy of Charge Motion Along the Surface of a Nanoscale Object” 9:50-10:10 A. Senftleben (U. Kassel): “Spatial and Temporal Resolution Studies on a Highly Compact Ultrafast Electron Diffractometer” 10:10-10:40 Coffee break 5 3rd International Conference on Ultrafast Structural Dynamics Session J: Charge and structure in condensed matter Chair: P. Hamm 10:40-11:10 N. Huse (U. Hamburg & MPI-SDM): “Structural Dynamics of Charge- Transfer Excitations in Transition Metal Complexes Probed with X-ray Spectroscopy” 11:10-11:40 E. Collet (U. Rennes): “Watching Coherent Structural Molecular Trapping of Light-Induced Excited Spin-State by Ultrafast X-ray and Optical Absorption Spectroscopies” 11:40-12:00 M. Odelius (Stockholm UniVersity): “Core-LeVel Spectrum Simulations of Ultra-fast Dynamics” 12:00-12:30 T. Elsaesser (MBI): “Transient Charge Density Maps of Ionic Crystals Studied by Femtosecond X-Ray Powder Diffraction” 6 3rd International Conference on Ultrafast Structural Dynamics Talks Wednesday 7 3rd International Conference on Ultrafast Structural Dynamics The SwissFEL X-Ray Laser Project Abela R, Beaud P, Braun HH, Ganter R, Hauri CP, Ingold G, Knopp G, Milne Ch, Loehl F, Patterson BD, Patthey L, Pedrini B, Pedrozzi M, Schmid B, Szlachentko J Paul Scherrer Institut, 5232 Villigen PSI, Switzerland X-ray free electron laser facilities are in operation and planning stage producing pulses of coherent x-rays in the femtosecond range (5 to 500 fsec) and a wide wavelength range, with extremely high peak brightness. The brightness, the coherence and the short pulses provide opportunities for performing novel science in chemistry, solid state physics, biochemistry and materials science. The presentation will focus on the characteristics of the SwissFEL facility [1], the proposed experimental stations as well as the so far achieved goals. Challenges in instrumentation, characterization and experimental techniques will be addressed [2]. [1] B.D. Patterson et al., New Journal of Physics, 12, 035012 (2010). [2] B.D. Patterson et. al, Chimia Int. J. Chem. 68, 1 (2014) 8 3rd International Conference on Ultrafast Structural Dynamics Ultra-fast time-resolved serial femtosecond crystallography on myoglobin ligand dissociation Karol Nass1, Lutz Foucar1, Thomas R.M. Barends1, Sabine Botha1, R. Bruce Doak1, Aliakbar Jafarpour1, Robert L. Shoeman1, Jason E. Koglin2, Mengning Liang2, Despina Milathianaki2, Andrew Aquila3, Henrik T. Lemke2, Sébastien Boutet2, Ilme Schlichting1 1Max Planck Institute for Medical Research, Heidelberg, Germany 2SLAC National Accelerator Laboratory, Menlo Park, USA 3European XFEL GmbH, Hamburg, Germany Myoglobin is a well-established model system to study the structural dynamics involved in hemoprotein ligand binding. Photodissociation of the ligand carbon monoxide from the heme cofactor upon absorption of a visible photon initiates a hierarchical reaction involving several intermediates [1] that has been followed by time- resolved Laue crystallography to 150 ps time resolution [2], the lower limit accessible by synchrotron X-ray sources. However, this time resolution is not sufficient to capture the earliest events happening upon photodissociation, which include the motion of the ligand to a binding site above the heme plane, movement of the distal histidine, the heme iron atom recoiling out of the heme plane and a “protein quake”, which is a series of rapid structural changes emanating from the breaking ligand bond towards the surface of the protein. In the earliest snapshots available to date, all these things have already occurred and the protein quake has already spread throughout the protein. With the time resolution attainable at synchrotrons, the time-course of these effects cannot be resolved. However, the recent advent of X-ray free electron lasers has extended the time resolution attainable with time- resolved crystallography into the chemical time scale of femtoseconds, which allows analysis of these early events upon breaking of the heme iron—carbon monoxide bond at high temporal and spatial resolution. We describe our recent time-resolved serial femtosecond crystallography experiments performed at the Linac Coherent Light Source (LCLS), which show the first snapshots of the effects of ligand dissociation in myoglobin at (sub)picosecond time resolution. [1] Ansari, A., Berendzen, J., Bowne, S. F., Frauenfelder, H., Iben, I. E., Sauke, T. B., Shyamsunder, E., & Young, R. D. (1985). Proc. Natl. Acad. Sci. U. S. A 82, 5000-5004. [2] Schotte, F., Lim, M., Jackson, T. A., SmirnoV, A. V., Soman, J., Olson, J. S., Phillips, G. N., Jr., Wulff, M., & Anfinrud, P. A. (2003). Science 300, 1944-1947. 9 3rd International Conference on Ultrafast Structural Dynamics Light
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