821 citations
- Universität HamburgDE514 papers
- Max Planck Institute for the Structure and Dynamics of MatterDE203 papers
- Center for Free-Electron Laser ScienceDE131 papers
- Deutsches Elektronen-Synchrotron DESYDE122 papers
- University of OxfordGB28 papers
- Centre National de la Recherche ScientifiqueFR24 papers
- European X-Ray Free-Electron LaserDE24 papers
- Aarhus UniversityDK21 papers
- National and Kapodistrian University of AthensGR21 papers
- SLAC National Accelerator LaboratoryUS17 papers
- University of WürzburgDE15 papers
- University of Massachusetts AmherstUS13 papers
43 papers · 1 filter
Fully Analytic Nuclear Gradients for the Bethe--Salpeter Equation
Johannes Tölle, Marios-Petros Kitsaras, Pierre-François Loos
The Bethe-Salpeter equation (BSE) formalism, combined with the approximation for ionization energies and electron affinities, is emerging as an efficient and accurate method f…
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Léon E. Cigrang, Basile F. E. Curchod, Rebecca A. Ingle +42
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a spe…
Coupled Electron-Nuclear Dynamics Induced and Monitored with Femtosecond Soft X-ray Pulses in the Amino Acid Glycine
David Schwickert, Andreas Przystawik, Dian Diaman +3
The coupling of electronic and nuclear motion in polyatomic molecules is at the heart of attochemistry. The molecular properties, transient structures and reaction mechanism of the…
Electronic Quantum Coherence in Glycine Molecules Probed with Ultrashort X-ray Pulses in Real Time
David Schwickert, Marco Ruberti, Přemys Kolorenč +25
Quantum coherence between electronic states of a photoionized molecule and the resulting process of ultrafast electron-hole migration have been put forward as a possible quantum me…
RIXS Reveals Hidden Local Transitions of the Aqueous OH Radical
L. Kjellsson, K. Nanda, J. -E. Rubensson +23
Resonant inelastic x-ray scattering (RIXS) provides remarkable opportunities to interrogate ultrafast dynamics in liquids. Here we use RIXS to study the fundamentally and practical…
First observation of electric-quadrupole infrared transitions in water vapour
Alain Campargue, Samir Kassi, Andrey Yachmenev +3
Molecular absorption of infrared radiation is generally due to ro-vibrational electric-dipole transitions. Electric-quadrupole transitions may still occur, but they are typically a…