CFEL-DESYT

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2018-08-17
10:46
OpenAccess [PUBDB-2018-02994] Journal Article
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Ab initio calculation of electron-impact-ionization cross sections for ions in exotic electron configurations
Atomic or molecular assemblies irradiated with intense hard x-ray pulses, such as those emitted from x-ray free-electron lasers (XFELs), are subject to a strong ionization, which also releases electrons from atomic inner shells. The resulting core-hole states relax via various channels, including fluorescence and Auger decay [...]
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2018-08-07
18:46
OpenAccess [PUBDB-2018-02847] Dissertation / PhD Thesis
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Transient optical properties as a signature of structural changes within FEL irradiated solids
137 pp. () [10.3204/PUBDB-2018-02847] = Dissertation, University of Hamburg, 2017  GO
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2018-06-14
11:07
[PUBDB-2018-02269] Journal Article
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Prospects of Using High-Intensity THz Pulses To Induce Ultrafast Temperature-Jumps in Liquid Water
Ultrashort, high-intensity terahertz (THz) pulses, e.g., generated at free-electron laser facilities, allow for direct investigation as well as the driving of intermolecular modes in liquids like water and thus will deepen our understanding of the hydrogen bonding network. In this work, the temperature-jump (T-jump) of water induced by THz radiation is simulated for ten different THz frequencies in the range from 3 to 30 THz and five different pulse intensities in the range from 1 × 10$^{11}$ to 5 × 10$^{12}$ W/cm$^{2}$ employing both ab initio molecular dynamics (AIMD) and force field molecular dynamics (FFMD) approaches. [...]
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2018-06-04
11:23
OpenAccess [PUBDB-2018-02173] Journal Article
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Radiation-Induced Chemical Dynamics in Ar Clusters Exposed to Strong X-Ray Pulses
We show that electron and ion spectroscopy reveals the details of the oligomer formation in Ar clusters exposed to an x-ray free electron laser (XFEL) pulse, i.e., chemical dynamics triggered by x rays. With guidance from a dedicated molecular dynamics simulation tool, we find that van der Waals bonding, the oligomer formation mechanism, and charge transfer among the cluster constituents significantly affect ionization dynamics induced by an XFEL pulse of moderate fluence [...]
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2018-05-31
14:00
OpenAccess [PUBDB-2018-02163] Journal Article

Rigorous close-coupling quantum dynamics calculation of thermal rate constants for the water formation reaction of H$_2$ + OH on a high-level PES
Thermal rate constants for the prototypical H$_2$ + OH → H + H$_2$O reaction are calculated using quantum dynamics simulations including all degrees of freedom and accurately accounting for overall rotation via close-coupling. Results are reported for a recent, highly accurate neural network potential [J [...]
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2018-05-31
10:11
OpenAccess [PUBDB-2018-02152] Journal Article
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Molecular polarizability anisotropy of liquid water revealed by terahertz-induced transient orientation
Reaction pathways of biochemical processes are influenced by the dissipative electrostatic interaction of the reagents with solvent water molecules. The simulation of these interactions requires a parametrization of the permanent and induced dipole moments. [...]
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2018-05-30
09:55
OpenAccess [PUBDB-2018-02139] Journal Article
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Electron and fluorescence spectra of a water molecule irradiated by an x-ray free-electron laser pulse
With the highly intense x-ray light generated by x-ray free-electron lasers (XFELs), molecular samples can be ionized many times in a single pulse. Here we report on a computational study of molecular spectroscopy at the high x-ray intensity provided by XFELs [...]
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2018-05-09
17:57
OpenAccess [DESY-THESIS-2018-014] Book/Report/Dissertation / PhD Thesis
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A simulation framework for studying high intensity x-ray induced dynamics and scattering patterns from nanocrystals
[DESY-THESIS-2018-014]
Hamburg : Verlag Deutsches Elektronen-Synchrotron, DESY-THESIS 121 pp. () [10.3204/PUBDB-2018-01938] = Dissertation, Universität Hamburg, 2017  GO
A standard method of reconstructing the structure of a protein in its crystalline phase is by x-ray diffraction. New generation x-ray sources, the X-ray free-electron lasers (XFEL), provide novel opportunities for biomolecular structure determination. [...]
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2018-04-18
13:04
[PUBDB-2018-01785] Journal Article
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Collective resonances of atomic xenon from the linear to the nonlinear regime
XUV nonlinear spectroscopy has recently discovered that there is more than one collective dipole resonance state in the energy range of the giant dipole resonance (GDR) of atomic Xe. This resonance-state substructure, hidden in the linear regime, raises imminent questions regarding our understanding of the collective electronic behavior of Xe, which has been largely founded on linear spectroscopic studies [...]
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2018-03-27
10:12
OpenAccess [PUBDB-2018-01577] Journal Article
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Control of Nuclear Dynamics through Conical Intersections and Electronic Coherences
The effect of nuclear dynamics and conical intersections on electronic coherences is investigated employing a two-state, two-mode linear vibronic coupling model. Exact quantum dynamical calculations are performed using the multiconfiguration time-dependent Hartree method [...]
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