# FS-CFEL-3

 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); 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); 2017-11-0312:05 [PUBDB-2017-11678] Journal Article Vendrell, O. Ab Initio Investigation of Nonlinear Mode Coupling in $\mathrm{C_{60}}$ The journal of physical chemistry letters 8, 5543 - 5547 (2017) [10.1021/acs.jpclett.7b02573]   Strong light fields may be used to control molecular structure, thus providing a route to new, light-induced phases of matter. In this context, we present an ab initio molecular dynamics investigation of nonlinear mode coupling in C$_{60}$ and show that, under suitable conditions, resonant infrared excitation induces significant structural changes in the system. [...] Published on 2017-10-30. Available in OpenAccess from 2018-10-30.: Supp_info - PDF PDF (PDFA); nonlin_mode_coup - PDF PDF (PDFA); Restricted: PDF PDF (PDFA); 2017-09-1913:46 [PUBDB-2017-10894] Journal Article et al Picosecond relaxation of X-ray excited GaAs High energy density physics 24, 15 - 21 (2017) [10.1016/j.hedp.2017.05.012]   In this paper we present the current status of our theoretical studies on ultrafast relaxation of X-ray/XUV excited gallium arsenide. First, we discuss our previous approach, the unified model based on rate equations, two-temperature model and the extended Drude approach. [...] Published on 2017-06-01. Available in OpenAccess from 2018-06-01.: PDF PDF (PDFA); Restricted: PDF PDF (PDFA); 2017-09-1309:50 [PUBDB-2017-10687] Journal Article et al Simulations of ultrafast x–ray laser experiments SPIE Optics + Optoelectronics, Meeting locationPrague, Czech Republic, Proceedings of SPIE 10237, 102370S (2017) [10.1117/12.2270552]   Simulations of experiments at modern light sources, such as optical laser laboratories, synchrotrons, and free electron lasers, become increasingly important for the successful preparation, execution, and analysis of these experiments investigating ever more complex physical systems, e.g. biomolecules, complex materials, and ultra–short lived states of matter at extreme conditions. [...] Restricted: PDF PDF (PDFA); 2017-09-0712:59 [PUBDB-2017-10472] Journal Article et al Ultrafast isomerization in acetylene dication after carbon K-shell ionization Nature Communications 8(1), 453 (2017) [10.1038/s41467-017-00426-6]   Ultrafast proton migration and isomerization are key processes for acetylene and its ions. However, the mechanism for ultrafast isomerization of acetylene [HCCH]$^{2+}$to vinylidene [H$_2$CC]$^{2+}$ dication remains nebulous [...] OpenAccess: PDF PDF (PDFA);