# CFEL-CMI

 2018-11-1413:43 [PUBDB-2018-04495] Dissertation / PhD Thesis Küpper, J. Cold Beams of Large Molecules for Structural Dynamics Studies Hamburg 123 pp. (2018) = Dissertation, Universität Hamburg, 2018 Biomolecules and their reactions are of great interest because they are important for the functions in our body and thus for health. The structure of a molecule defines its function, and in this work we demonstrate the crucial steps that will allow direct recording of structural information from large biological molecules through gas-phase x-ray di↵raction. [...] Restricted: PDF; 2018-11-1214:52 [PUBDB-2018-04428] Book/Report/Dissertation / PhD Thesis Chapman, H. N. Optical and aerodynamic focusing of isolated particles for diffractive imaging experiments at X-ray free electron lasers [DESY-THESIS-2018-034] Hamburg : Verlag Deutsches Elektronen-Synchrotron, DESY-THESIS 191 pp. (2018) [10.3204/PUBDB-2018-04428] = Dissertation, Universität Hamburg, 2018   The highly brilliant, short and coherent pulses produced by X-ray free-electron lasers (XFELs) opened up a unique opportunity to image small objects in nature, such as protein macromolecules, clusters, viruses and nanoparticles with nearly atomic spatial resolution, and their dynamic processes can be probed with femtosecond temporal resolution. Single-particle imaging (SPI) is a coherent diffraction imaging technique at XFELs that consists of directing a stream of randomly oriented isolated bio-particles across the focus of the X-ray beam to construct high-resolution 3D structure from diffraction patterns of multiple identical particles. [...] OpenAccess: desy-thesis-18-034.title - PDF PDF (PDFA); ThesisSalahAwel - PDF; 2018-11-0911:13 [PUBDB-2018-04356] Journal Article et al Note: Knife edge skimming for improved separation of molecular species by the deflector Review of scientific instruments 89(9), 096110 (2018) [10.1063/1.5026145]   A knife edge for shaping a molecular beam is described to improve the spatial separation of the species in a molecular beam by the electrostatic deflector. The spatial separation of different molecular species from each other as well as from atomic seed gas is improved. [...] Restricted: PDF PDF (PDFA); External link: Fulltext 2018-08-3013:53 [PUBDB-2018-03279] Contribution to a conference proceedings/Contribution to a book et al Characterization of Polarization-Dependent Emittance From an Array of Au Nanorods using Velocity Map Imaging Spectrometer 9th International Particle Accelerator Conference, IPAC 2018, VancouverVancouver, Canada, 29 Apr 2018 - 4 May 2018 Geneva : JACoW Publishing 1612-1614 (2018) [10.18429/JACOW-IPAC2018-TUPML031]   Electron beams of high quality, e.g., low emittance, are of crucial importance for cutting-edge scientific instruments, such as x-ray free electron lasers (XFELs) and ultrafast electron diffraction (UED) setups. A velocity-map-imaging (VMI) spectrometer was implemented to characterize the intrinsic root-mean-square (rms) normalized emittance from photocathodes. [...] OpenAccess: PDF PDF (PDFA); 2018-08-2414:15 [PUBDB-2018-03160] Conference Presentation (Invited) Küpper, J. Controlled molecules and chemical dynamics in the molecular frame 256th ACS National Meeting – Symposium 'Ultrafast Molecular Sviences by Femtosecond Photons&Electrons: Symposium in Honor of Ahmed Zewail', BostonBoston, MA, USA, 19 Aug 2018 - 23 Aug 2018 Based on the visionary experiments in femtochemistry and ultrafast electron diffraction many details of the elementary steps of chemical reactions could be unraveled [1]. However, thermal averaging over different molecular species and the isotropic directionality of molecules, even in cold molecular beams, limits the information that can be extracted from such experiments.Here, I will report on our endeavors to unravel the molecular structures and chemical dynamics of well-defined single molecular species and directly in the molecular frame [...] External link: Fulltext 2018-08-2214:26 [PUBDB-2018-03102] Journal Article et al Megahertz serial crystallography Nature Communications 9(1), 4025 (2018) [doi.org/10.1038/s41467-018-06156-7]   The new European X-ray Free-Electron Laser is the first X-ray free-electron laser capable of delivering X-ray pulses with a megahertz inter-pulse spacing, more than four orders of magnitude higher than previously possible. However, to date, it has been unclear whether it would indeed be possible to measure high-quality diffraction data at megahertz pulse repetition rates. [...] OpenAccess: PDF PDF (PDFA); 2018-08-1411:14 [PUBDB-2018-02944] Conference Presentation Küpper, J. Observation of different reactivities of para- and ortho-water towards cold diazenylium $\mathrm{(N_{2}H^{+})}$ ions General Assembly of the German Bunsen Society for Physical Chemistry, Bunsentagung 2018, HannoverHannover, Germany, 10 May 2018 - 12 May 2018 External link: Fulltext 2018-07-3010:50 [PUBDB-2018-02722] Journal Article et al Photophysics of indole upon X-ray absorption Physical chemistry, chemical physics 20, 20205-20216 (2018) [10.1039/C8CP00936H]   A photofragmentation study of gas-phase indole $(C_8H_7N)$ upon single-photon ionization at a photon energy of 420 eV is presented. Indole was primarily inner-shell ionized at its nitrogen and carbon 1s orbitals. [...] Fulltext: GIF; Restricted: PDF PDF (PDFA); External link: Fulltext 2018-07-2314:49 [PUBDB-2018-02659] Report/Journal Article et al Optimizing aerodynamic lenses for single-particle imaging [arXiv:1712.01795 [physics.flu-dyn]] Journal of aerosol science 124, 17-29 (2018) [10.1016/j.jaerosci.2018.06.010]   A numerical simulation infrastructure capable of calculating the flow of gas and the trajectories of particles through an aerodynamic lens injector is presented. The simulations increase the fundamental understanding and predict optimized injection geometries and parameters. [...] Fulltext: GIF; Restricted: PDF PDF (PDFA); 2018-07-1923:35 [PUBDB-2018-02644] Journal Article et al The rotation–vibration spectrum of methyl fluoride from first principles   Accurate ab initio calculations on the rotation–vibration spectrum of methyl fluoride (CH$_3$F) are reported. A new nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) have been generated using high-level electronic structure methods. [...] Fulltext: GIF; Restricted: PDF PDF (PDFA);