Soléne Oberli
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View article: Core-Hole Coherent Spectroscopy in Molecules
Core-Hole Coherent Spectroscopy in Molecules Open
We study the ultrafast dynamics initiated by a coherent superposition of core-excited states of nitrous oxide molecule. Using high-level ab initio methods, we show that the decoherence caused by the electronic decay and the nuclear dynamic…
View article: Magnetic, Mechanically Interlocked Porphyrin–Carbon Nanotubes for Quantum Computation and Spintronics
Magnetic, Mechanically Interlocked Porphyrin–Carbon Nanotubes for Quantum Computation and Spintronics Open
Atomic-scale reproducibility and tunability endorse magnetic molecules as candidates for spin qubits and spintronics. A major challenge is to implant those molecular spins into circuit geometries that may allow one, two, or a few spins to …
View article: Electronic Population Transfer via Impulsive Stimulated X-Ray Raman Scattering with Attosecond Soft-X-Ray Pulses
Electronic Population Transfer via Impulsive Stimulated X-Ray Raman Scattering with Attosecond Soft-X-Ray Pulses Open
Free-electron lasers provide a source of x-ray pulses short enough and intense enough to drive nonlinearities in molecular systems. Impulsive interactions driven by these x-ray pulses provide a way to create and probe valence electron moti…
View article: Site-selective-induced isomerization of formamide
Site-selective-induced isomerization of formamide Open
We theoretically demonstrate the possibility to site-selectively induce and track isomerization in formamide by using a femtosecond X-ray-pump/X-ray-probe scheme.
View article: Time-dependent quantum description of molecular double-core-hole-state formation: Impact of the nuclear dynamics on sequential two-photon processes
Time-dependent quantum description of molecular double-core-hole-state formation: Impact of the nuclear dynamics on sequential two-photon processes Open
International audience
View article: Electronic and nuclear dynamics of doubly core-ionized and excited states: Vibrationally resolved photoelectron and Auger spectra of small molecules
Electronic and nuclear dynamics of doubly core-ionized and excited states: Vibrationally resolved photoelectron and Auger spectra of small molecules Open
International audience
View article: On-the-Fly ab Initio Semiclassical Dynamics of Floppy Molecules: Absorption and Photoelectron Spectra of Ammonia
On-the-Fly ab Initio Semiclassical Dynamics of Floppy Molecules: Absorption and Photoelectron Spectra of Ammonia Open
We investigate the performance of on-the-fly ab initio (OTF-AI) semiclassical dynamics combined with the thawed Gaussian approximation (TGA) for computing vibrationally resolved absorption and photoelectron spectra. Ammonia is used as a pr…