FS-CFEL-3

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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
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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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ddc:550
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2018-03-22
13:25
OpenAccess [PUBDB-2018-01521] Journal Article
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Multistep transition of diamond to warm dense matter state revealed by femtosecond X-ray diffraction
Diamond bulk irradiated with a free-electron laser pulse of 6100 eV photon energy, 5 fs duration, at the ~19–25 eV/atom absorbed doses, is studied theoretically on its way to warm dense matter state. Simulations with our hybrid code XTANT show disordering on sub-100 fs timescale, with the diffraction peak (220) vanishing faster than the peak (111). [...]
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ddc:000
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2018-02-26
12:36
OpenAccess [PUBDB-2018-01316] Journal Article

Imaging Electron Dynamics with Ultrashort Light Pulses: A Theory Perspective
A wide range of ultrafast phenomena in various atomic, molecular and condense matter systems is governed by electron dynamics. Therefore, the ability to image electronic motion in real space and real time would provide a deeper understanding of such processes and guide developments of tools to control them. [...]
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ddc:600
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2018-02-15
10:53
Embargoed OpenAccess [PUBDB-2018-01193] Journal Article
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A Chemical Understanding of the Limited Site-Specificity in Molecular Inner-Shell Photofragmentation
In many cases fragmentation of molecules upon inner-shell ionization is very unspecific with respect to the initially localized ionization site. Often this finding is interpreted in terms of an equilibration of internal energy into vibrational degrees of freedom after Auger decay. [...]
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ddc:530
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2018-02-07
12:01
[PUBDB-2018-01104] Journal Article
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Challenges in XUV Photochemistry Simulations: A Case Study on Ultrafast Fragmentation Dynamics of the Benzene Radical Cation
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. [...]
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ddc:530
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2018-01-16
13:17
OpenAccess [PUBDB-2018-00666] Journal Article
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Roadmap of ultrafast x-ray atomic and molecular physics
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 [...]
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ddc:530
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2018-01-12
09:39
[PUBDB-2018-00580] Journal Article
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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
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. [...]
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ddc:540
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2018-01-11
09:40
OpenAccess [PUBDB-2018-00410] Journal Article
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Sensitivity of core-level spectroscopy to electrostatic environments of nitrile groups: An ab initio study
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. [...]
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2017-12-08
09:14
OpenAccess [PUBDB-2017-12959] Journal Article
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The fractal geometry of Hartree-Fock
Chaos 27(12), 123103 (2017) [10.1063/1.5001681]  GO
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 [...]
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