# CFEL-DESYT

 2018-02-1510:53 [PUBDB-2018-01193] Journal Article et al A Chemical Understanding of the Limited Site-Specificity in Molecular Inner-Shell Photofragmentation   Restricted: PDF; 2018-02-0712:01 [PUBDB-2018-01104] Journal Article et al Challenges in XUV Photochemistry Simulations: A Case Study on Ultrafast Fragmentation Dynamics of the Benzene Radical Cation The journal of physical chemistry / A 122(4), 1004-1010 (2018) [10.1021/acs.jpca.7b11543]   The challenges of simulating extreme ultraviolet (XUV)-induced dissociation dynamics of organic molecules on a multitude of coupled potential energy surfaces are discussed for the prototypical photoionization of benzene. The prospects of Koopmans’ theorem-based electronic structure calculations in combination with classical trajectories and Tully’s fewest switches surface hopping are explored. [...] Restricted: PDF PDF (PDFA); 2018-01-1613:17 [PUBDB-2018-00666] Journal Article et al Roadmap of ultrafast x-ray atomic and molecular physics Journal of physics / B 51(3), 032003 - (2018) [10.1088/1361-6455/aa9735]   X-ray free-electron lasers (XFELs) and table-top sources of x-rays based upon high harmonic generation (HHG) have revolutionized the field of ultrafast x-ray atomic and molecular physics, largely due to an explosive growth in capabilities in the past decade. XFELs now provide unprecedented intensity (1020 W cm−2) of x-rays at wavelengths down to ~1 Ångstrom, and HHG provides unprecedented time resolution (~50 attoseconds) and a correspondingly large coherent bandwidth at longer wavelengths [...] OpenAccess: PDF PDF (PDFA); 2018-01-1213:48 [PUBDB-2018-00622] Journal Article et al Spin-orbit delays in photoemission Physical review / A 95(1), 013404 (2017) [10.1103/PhysRevA.95.013404]   Attosecond delays between photoelectron wave packets emitted from different electronic shells are now well established. Is there any delay between electrons originating from the same electronic shell but leaving the cation in different fine-structure states? This question is relevant for all attosecond photoemission studies involving heavy elements, be it atoms, molecules or solids [...] OpenAccess: PDF PDF (PDFA); 2018-01-1209:39 [PUBDB-2018-00580] Journal Article et al Light-Induced Radical Formation and Isomerization of an Aromatic Thiol in Solution Followed by Time-Resolved X-ray Absorption Spectroscopy at the Sulfur K-Edge Journal of the American Chemical Society 139(13), 4797 - 4804 (2017) [10.1021/jacs.6b12992]   We applied time-resolved sulfur-1s absorption spectroscopy to a model aromatic thiol system as a promising method for tracking chemical reactions in solution. Sulfur-1s absorption spectroscopy allows tracking multiple sulfur species with a time resolution of ∼70 ps at synchrotron radiation facilities. [...] Restricted: PDF PDF (PDFA); 2018-01-1109:40 [PUBDB-2018-00410] Journal Article Vendrell, O. Sensitivity of core-level spectroscopy to electrostatic environments of nitrile groups: An ab initio study Structural dynamics 4(5), 054102 - (2017) [10.1063/1.5003404]   Ab initio quantum chemistry calculations have been performed to probe the influence of hydrogen bonding on the electronic structure of hydrogen cyanide (HCN). Our calculations determine the origin of nitrogen-specific Raman spectral features from resonant inelastic X-ray scattering occurring in the presence of a water molecule and an electric dipole field. [...] OpenAccess: PDF PDF (PDFA); 2018-01-0208:52 [PUBDB-2018-00001] Journal Article et al Thermal x-ray diffraction and near-field phase contrast imaging epl 120(1), 16003 (2017) [10.1209/0295-5075/120/16003]   Using higher-order coherence of thermal light sources, the resolution power of standard x-ray imaging techniques can be enhanced. In this work, we applied the higher-order measurement to far-field x-ray diffraction and near-field phase contrast imaging (PCI), in order to achieve superresolution in x-ray diffraction and obtain enhanced intensity contrast in PCI. [...] Published on 2017-12-27. Available in OpenAccess from 2018-12-27.: PDF PDF (PDFA); Restricted: PDF PDF (PDFA); 2017-12-0809:14 [PUBDB-2017-12959] Journal Article Santra, R. The fractal geometry of Hartree-Fock Chaos 27(12), 123103 (2017) [10.1063/1.5001681]   The Hartree-Fock method is an important approximation for the ground-state electronic wave function of atoms and molecules so that its usage is widespread in computational chemistry and physics. The Hartree-Fock method is an iterative procedure in which the electronic wave functions of the occupied orbitals are determined [...] OpenAccess: PDF PDF (PDFA); 2017-12-0610:32 [PUBDB-2017-12783] Journal Article et al Contrasting behavior of covalent and molecular carbon allotropes exposed to extreme ultraviolet and soft x-ray free-electron laser radiation Physical review / B 96(21), 214101 (2017) [10.1103/PhysRevB.96.214101]   All carbon materials, e.g., amorphous carbon (a-C) coatings and $C_{60}$ fullerene thin films, play an important role in short-wavelength free-electron laser (FEL) research motivated by FEL optics development and prospective nanotechnology applications. Responses of a-C and $C_{60}$ layers to the extreme ultraviolet (SPring-8 Compact SASESource in Japan) and soft x-ray (free-electron laser in Hamburg) free-electron laser radiation are investigated by Raman spectroscopy, differential interference contrast, and atomic force microscopy. [...] Fulltext: PDF PDF (PDFA); 2017-11-1611:35 [PUBDB-2017-12040] Journal Article Santra, R. Time-resolved ultrafast x-ray scattering from an incoherent electronic mixture Physical review / A 96(5), 053413 (2017) [10.1103/PhysRevA.96.053413]   Time-resolved ultrafast x-ray scattering from photoexcited matter is an emerging method to image ultrafast dynamics in matter with atomic-scale spatial and temporal resolutions. For a correct and rigorous understanding of current and upcoming imaging experiments, we present the theory of time-resolved x-ray scattering from an incoherent electronic mixture using quantum electrodynamical theory of light-matter interaction [...] OpenAccess: PDF PDF (PDFA);