# CFEL-DESYT

 2019-09-0310:01 [PUBDB-2019-03189] Journal Article Welsch, R. Kinetic isotope effects in the water forming reaction $\mathrm{H_{2} /D_{2} +}$ OH from rigorous close-coupling quantum dynamics simulations Physical chemistry, chemical physics 21(31), 17054 - 17062 (2019) [10.1039/C9CP02323B]   Thermal rate constants and kinetic isotope effects (KIE) for the prototypical water-forming $\mathrm{D_2 + OH → D + DHO}$ reaction are calculated for temperatures between 150 K and 1000 K using rigorous quantum dynamics simulations including all degrees of freedom. Very good comparison with experimental results is found for the thermal rate constants and overall good comparison with experimental KIE is obtained. [...] Published on 2019-06-27. Available in OpenAccess from 2020-06-27.: PDF PDF (PDFA); Restricted: PDF PDF (PDFA); 2019-08-2614:15 [PUBDB-2019-03117] Journal Article Santra, R. Ultrafast Charge Transfer and Structural Dynamics Following Outer-Valence Ionization of a Halogen-Bonded Dimer The journal of physical chemistry / A 123(34), 7351 - 7360 (2019) [10.1021/acs.jpca.9b00646]   We study the temporal evolution of the CH$_2$O···ClF halogen-bonded dimer following vertical ionization out of outer-valence molecular orbitals on a femtosecond time scale, employing mixed quantum-classical molecular dynamics simulations. The charge density pattern in the ground state that is suitable for the formation of the ground-state halogen bond can be changed upon ionization. [...] Restricted: PDF PDF (PDFA); 2019-08-1221:47 [PUBDB-2019-02992] Journal Article et al Roadmap on photonic, electronic and atomic collision physics: I. Light–matter interaction Journal of physics / B 52(17), 171001 (2019) [10.1088/1361-6455/ab26d7]   We publish three Roadmaps on photonic, electronic and atomic collision physics in order to celebrate the 60th anniversary of the ICPEAC conference. In Roadmap I, we focus on the light–matter interaction. [...] OpenAccess: PDF PDF (PDFA); 2019-08-0709:21 [PUBDB-2019-02925] Journal Article et al Detecting coherent core-hole wave-packet dynamics in N$_2$ by time- and angle-resolved inner-shell photoelectron spectroscopy The journal of chemical physics 151(5), 054107 (2019) [10.1063/1.5109867]   We propose an imaging technique to follow core-hole wave-packet oscillations in the nitrogen molecule. In this scheme, an attosecond x-ray pulse core-ionizes the nitrogen molecule and a subsequent attosecond x-ray pulse probes the evolution of the electron dynamics. [...] OpenAccess: PDF PDF (PDFA); 2019-07-2411:15 [PUBDB-2019-02799] Journal Article et al Hole dynamics in a photovoltaic donor-acceptor couple revealed by simulated time-resolved X-ray absorption spectroscopy Structural dynamics 6(4), 044102 (2019) [10.1063/1.5097653]   Theoretical and experimental methodologies that can characterize electronic and nuclear dynamics, and the coupling between the two, are needed to understand photoinduced charge transfer in molecular building blocks used in organic photovoltaics. Ongoing developments in ultrafast pump-probe techniques such as time-resolved X-ray absorption spectroscopy, using an X-ray free electron laser in combination with an ultraviolet femtosecond laser, present desirable probes of coupled electronic and nuclear dynamics [...] OpenAccess: PDF PDF (PDFA); 2019-07-0418:33 [PUBDB-2019-02655] Journal Article et al Inner-shell X-ray absorption spectra of the cationic series $\mathrm{NH_y^+ ( y = 0–3)}$ Physical chemistry, chemical physics 21(30), 16505-16514 (2019) [10.1039/C9CP02864A]   Ion yields following X-ray absorption of the cationic series $\mathrm{NH_y^+ ( y = 0–3)}$ were measured to identify the characteristic absorption resonances in the energy range of the atomic nitrogen K-edge. Significant changes in the position of the absorption resonances were observed depending on the number of hydrogen atoms bound to the central nitrogen atom [...] OpenAccess: PDF PDF (PDFA); External link: Fulltext 2019-07-0412:46 [PUBDB-2019-02638] Journal Article et al Theoretical evidence for the sensitivity of charge-rearrangement-enhanced x-ray ionization to molecular size Physical review / A 100(1), 013402 (2019) [10.1103/PhysRevA.100.013402]   It was recently discovered that molecular ionization at high x-ray intensity is enhanced, in comparison with that of isolated atoms, through a phenomenon called CREXIM (charge-rearrangement-enhanced x-ray ionization of molecules). X-ray absorption selectively ionizes heavy atoms within molecules, triggering electron transfer from neighboring atoms to the heavy-atom sites and enabling further ionization there [...] OpenAccess: PDF PDF (PDFA); 2019-06-1309:08 [PUBDB-2019-02472] Journal Article et al Ultrafast anisotropic disordering in graphite driven by intense hard X-ray pulses High energy density physics 32, 63 - 69 (2019) [10.1016/j.hedp.2019.05.002]   We present results from the SPring-8 Angstrom Compact free electron LAser (SACLA) X-ray free electron laser (XFEL) facility, using an X-ray pump, X-ray probe scheme to observe ultrafast changes in the structure of heated graphite. The 9.8 keV XFEL beam was focused to give an intensity on the order of  ∼ 10$^{19}$ W/cm$^2$, and the evolution of the diffraction pattern observed up to delays of 300 fs [...] OpenAccess: PDF PDF (PDFA); 2019-06-1214:56 [PUBDB-2019-02460] Journal Article et al xcalib : a focal spot calibrator for intense X-ray free-electron laser pulses based on the charge state distributions of light atoms Journal of synchrotron radiation 26(4), 1017 - 1030 (2019) [10.1107/S1600577519003564]   The xcalib toolkit has been developed to calibrate the beam profile of an X-ray free-electron laser (XFEL) at the focal spot based on the experimental charge state distributions (CSDs) of light atoms. Characterization of the fluence distribution at the focal spot is essential to perform the volume integrations of physical quantities for a quantitative comparison between theoretical and experimental results, especially for fluence-dependent quantities. [...] OpenAccess: PDF PDF (PDFA); Restricted: PDF PDF (PDFA); 2019-04-0210:40 [PUBDB-2019-01792] Journal Article Santra, R. Analytical Theory of Attosecond Transient Absorption Spectroscopy of Perturbatively Dressed Systems Applied Sciences 9(7), 1350 (2019) [10.3390/app9071350] special issue: "Attosecond Science and Technology: Principles and Applications"   A theoretical description of attosecond transient absorption spectroscopy for temporally and spatially overlapping XUV and optical pulses is developed, explaining the signals one can obtain in such an experiment. To this end, we employ a two-stage approach based on perturbation theory, which allows us to give an analytical expression for the transient absorption signal [...] OpenAccess: PDF PDF (PDFA);