325 citations · 3.2k across the 82 of their papers we have counts for
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Rotational-state-controlled dissociative ionization dynamics in
Nidin Vadassery, Ivo S. Vinklárek, Sebastian Trippel +1
We investigated strong-field dissociative ionization of ensembles prepared in different initial rotational-state distributions using an electrostatic deflector.…
Proton transfer and hydronium formation in ionized water
Ivo S. Vinklárek, Sebastian Trippel, Michal Belina +4
Aqueous radiation chemistry emerges through ultrafast proton transfer and ion-radical formation with unexplored energy-redistribution dynamics steering the subsequent reactions. We…
A versatile and transportable endstation for controlled molecule experiments
Wuwei Jin, Hubertus Bromberger, Lanhai He +7
We report on a new versatile transportable endstation for controlled molecule (eCOMO) experiments providing a combination of molecular beam purification by electrostatic deflection…
Controlled molecule injector for cold, dense, and pure molecular beams at the European x-ray free-electron laser
Lanhai He, Melby Johny, Thomas Kierspel +27
A permanently available molecular-beam injection setup for controlled molecules (COMO) was installed and commissioned at the small quantum systems (SQS) instrument at the European…
Computing excited states of molecules using normalizing flows
Yahya Saleh, Álvaro Fernández Corral, Emil Vogt +3
Calculations of highly excited and delocalized molecular vibrational states are computationally challenging tasks, which strongly depends on the choice of coordinates for describin…
Unraveling the ultrafast dynamics of thermal-energy chemical reactions
Matthew S. Robinson, Jochen Küpper
In this perspective, we discuss how one can initiate, image, and disentangle the ultrafast elementary steps of thermal-energy chemical dynamics, building upon advances in technolog…
Conformational and state-specific effects in reactions of 2,3-dibromobutadiene with Coulomb-crystallized calcium ions
Ardita Kilaj, Silvan Käser, Jia Wang +7
Recent advances in experimental methodology enabled studies of the quantum-state and conformational dependence of chemical reactions under precisely controlled conditions in the ga…
The Kinetic Energy of PAH Dication and Trication Dissociation Determined by Recoil-Frame Covariance Map Imaging
Jason W. L. Lee, Denis S. Tikhonov, Felix Allum +28
We investigated the dissociation of dications and trications of three polycyclic aromatic hydrocarbons (PAHs), fluorene, phenanthrene, and pyrene. PAHs are a family of molecules ub…
Specific versus Nonspecific Solvent Interactions of a Biomolecule in Water
Lanhai He, Lukáš Tomaník, Sebastian Malerz +6
Solvent interactions, particularly hydration, are vital in chemical and biochemical systems. Model systems unveil microscopic details of such interactions. We uncover a specific hy…
Conformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions
Ardita Kilaj, Jia Wang, Patrik Stranak +6
Diels-Alder cycloadditions are efficient routes for the synthesis of cyclic organic compounds. There has been a long-standing discussion whether these reactions proceed via stepwis…
A novel crossed-molecular-beam experiment for investigating reactions of state- and conformationally selected strong-field-seeking molecules
L. Ploenes, P. Straňák, H. Gao +2
The structure and quantum state of the reactants have a profound impact on the kinetics and dynamics of chemical reactions. Over the past years, significant advances have been made…
Active learning of potential-energy surfaces of weakly-bound complexes with regression-tree ensembles
Yahya Saleh, Vishnu Sanjay, Armin Iske +2
Several pool-based active learning algorithms (AL) were employed to model potential energy surfaces (PESs) with a minimum number of electronic structure calculations. Theoretical a…
Ultrafast light-induced dynamics in the microsolvated biomolecular indole chromophore with water
Jolijn Onvlee, Sebastian Trippel, Jochen Küpper
Interactions between proteins and their solvent environment can be studied in a bottom-up approach using hydrogen-bonded chromophore-solvent clusters. The ultrafast dynamics follow…
Water is a radiation protection agent for ionised pyrrole
Melby Johny, Constant A. Schouder, Ahmed Al-Refaie +5
Radiation-induced damage of biological matter is an ubiquitous problem in nature. The influence of the hydration environment is widely discussed, but its exact role remains elusive…
Controlling rotation in the molecular-frame with an optical centrifuge
Emil J. Zak, Andrey Yachmenev, Jochen Küpper
We computationally demonstrate a new method for coherently controlling the rotation-axis direction in asymmetric top molecules with an optical centrifuge. Appropriately chosen elec…
Quantum-chemistry-aided identification, synthesis and experimental validation of model systems for conformationally controlled reaction studies: Separation of the conformers of 2,3-dibromobuta-1,3-diene in the gas phase
Ardita Kilaj, Hong Gao, Diana Tahchieva +6
The Diels-Alder cycloaddition, in which a diene reacts with a dienophile to form a cyclic compound, counts among the most important tools in organic synthesis. Achieving a precise…
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…
The effect of nuclear-quadrupole coupling in the laser induced alignment of molecules
Linda V. Thesing, Andrey Yachmenev, Rosario González-Férez +1
We present a theoretical study of the time-dependent laser alignment of molecules taking into account the hyperfine coupling due to nuclear-quadrupole interactions. The coupling of…
Field-induced diastereomers for chiral separation
Andrey Yachmenev, Jolijn Onvlee, Emil Zak +2
A novel approach for the state-specific enantiomeric enrichment and the spatial separation of enantiomers is presented. Our scheme utilizes techniques from strong-field laser physi…
Atomic-resolution imaging of carbonyl sulfide by laser-induced electron diffraction
Evangelos T. Karamatskos, Gildas Goldsztejn, Sebastian Raabe +9
Measurements on the strong-field ionization of carbonyl sulfide molecules by short, intense, 2~\um wavelength laser pulses are presented from experiments where angle-resolved photo…
Robust and accurate computational estimation of the polarizability tensors of macromolecules
Muhamed Amin, Hebatallah Samy, Jochen Küpper
Alignment of molecules through electric fields minimizes the averaging over orientations, e. g., in single particle imaging experiments. The response of molecules to external ac el…
Impulsive laser-induced alignment of OCS molecules at FERMI
Michele Di Fraia, Paola Finetti, Robert Richter +13
We demonstrate the experimental realization of impulsive alignment of carbonyl sulfide (OCS) molecules at the Low Density Matter Beamline (LDM) at the free-electron laser FERMI. OC…
The rotation-vibration spectrum of methyl fluoride from first principles
Alec Owens, Andrey Yachmenev, Jochen Küpper +2
Accurate \textit{ab initio} calculations on the rotation-vibration spectrum of methyl fluoride (\ce{CH3F}) are reported. A new nine-dimensional potential energy surface (PES) and d…
Molecular movie of ultrafast coherent rotational dynamics
Evangelos T. Karamatskos, Sebastian Raabe, Terry Mullins +10
Recording molecular movies on ultrafast timescales has been a longstanding goal for unravelling detailed information about molecular dynamics. We present the direct experimental re…