output
19922026
most citedFast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

2.4k citations

Showing 2021 · physics.chem-phShow all

17 papers · 2 filters

physics.chem-ph2021★ 8 cited

Spectroscopic characterization of the a state of aluminum monofluoride

Nicole Walter, Maximilian Doppelbauer, Silvio Marx +6

Spectroscopic studies of aluminum monofluoride (AlF) have revealed its highly favorable properties for direct laser cooling. All lines of the strong A X$^1Σ^+…

physics.chem-ph2021★ 1 cited

Quantitative study of enantiomer-specific state transfer

JuHyeon Lee, Johannes Bischoff, A. O. Hernandez-Castillo +3

We here report on a quantitative study of Enantiomer-Specific State Transfer (ESST), performed in a pulsed, supersonic molecular beam. The chiral molecule 1-indanol is cooled to lo…

physics.chem-ph2021★ 4 cited

Dynamics of translational and rotational thermalization of AlF molecules via collisions with cryogenic helium

Mallikarjun Karra, Miruna T. Cretu, Bretislav Friedrich +3

We investigated helium-mediated translational and rotational thermalization of the aluminum monofluoride (AlF) molecule at cryogenic temperatures via a new potential…

physics.chem-ph2021★ 46 cited

A setup for studies of photoelectron circular dichroism from chiral molecules in aqueous solution

Sebastian Malerz, Henrik Haak, Florian Trinter +6

We present a unique experimental design that enables the measurement of photoelectron circular dichroism (PECD) from chiral molecules in aqueous solution. The effect is revealed fr…

physics.chem-ph2021★ 29 cited

Ozone formation in ternary collisions: Theory and experiment reconciled

Marjan Mirahmadi, Jesús Pérez-Ríos, Oleg Egorov +2

Absorbing UV radiation, ozone protects life on Earth and plays a fundamental role in Earth's temperature balance. The formation of ozone occurs through the ternary recombination re…

physics.chem-ph2021★ 20 cited

Classical threshold law for the formation of van der Waals molecules

Marjan Mirahmadi, Jesús Pérez-Ríos

We study the role of pairwise long-range interactions in the formation of van der Waals molecules through direct three-body recombination processes A + B + B AB + B,…

physics.chem-ph2021★ 11 cited

A New Design for a Traveling-Wave Zeeman Decelerator: II. Experiment

Tomislav Damjanovic, Stefan Willitsch, Nicolas Vanhaecke +4

A novel traveling-wave Zeeman decelerator based on a double-helix coil geometry capable of decelerating paramagnetic molecules with high efficiency is presented. Moving magnetic tr…

physics.chem-ph2021★ 8 cited

A New Design for a Traveling-Wave Zeeman Decelerator: I. Theory

Tomislav Damjanovic, Stefan Willitsch, Nicolas Vanhaecke +4

The concept of a novel traveling wave Zeeman deccelerator based on a double-helix wire geometry capable of decelerating paramagnetic species with high efficiency is presented. A mo…

physics.chem-ph2021★ 23 cited

Quantitative electronic structure and work-function changes of liquid water induced by solute

Bruno Credidio, Michele Pugini, Sebastian Malerz +5

Recent advancement in quantitative liquid-jet photoelectron spectroscopy enables the accurate determination of the absolute-scale electronic energetics of liquids and species in so…

physics.chem-ph2021★ 17 cited

Suppression of X-Ray-Induced Radiation Damage to Biomolecules in Aqueous Environments by Immediate Intermolecular Decay of Inner-Shell Vacancies

Andreas Hans, Philipp Schmidt, Catmarna Küstner-Wetekam +13

The predominant reason for the damaging power of high-energy radiation is multiple ionization of a molecule, either direct or via the decay of highly excited intermediates, as e.g.…

physics.chem-ph2021★ 27 cited

Photoelectron circular dichroism of O 1-photoelectrons of uniaxially oriented trifluoromethyloxirane: Energy dependence and sensitivity to molecular configuration

G. Nalin, K. Fehre, F. Trinter +25

The photoelectron circular dichroism (PECD) of the O 1s-photoelectrons of trifluoromethyloxirane(TFMOx) is studied experimentally and theoretically for different photoelectron kine…

physics.chem-ph2021★ 28 cited

Water Solvation of Charged and Neutral Gold Nanoparticles

Fabio Novelli, Miguel Bernal Lopez, Gerhard Schwaab +2

Gold nanoparticles are unique electrocatalysts for oxygen reduction, carbon dioxide reduction, and alcohol oxidation. Electrocatalytic processes are influenced by the interaction w…

physics.chem-ph2021★ 25 cited

Ostwald ripening in an oxide-on-metal system

Natalia Michalak, Tomasz Ossowski, Zygmunt Miłosz +9

Ostwald ripening is a well-known physicochemical phenomenon in which smaller particles, characterized by high surface energy, dissolve and feed the bigger ones that are thermodynam…

physics.chem-ph2021★ 85 cited

Accurate Vertical Ionization Energy and Work Function Determinations of Liquid Water and Aqueous Solutions

Stephan Thürmer, Sebastian Malerz, Florian Trinter +6

The absolute-scale electronic energetics of liquid water and aqueous solutions, both in the bulk and at associated interfaces, are the central determiners of water-based chemistry.…

physics.chem-ph2021★ 54 cited

Low-energy constraints on photoelectron spectra measured from liquid water and aqueous solutions

Sebastian Malerz, Florian Trinter, Uwe Hergenhahn +14

We report on the effects of electron collision and indirect ionization processes, occurring at photoexcitation and electron kinetic energies well below 30 eV on the photoemission s…

physics.chem-ph2021★ 21 cited

On the formation of van der Waals complexes through three-body recombination

Marjan Mirahmadi, Jesús Pérez-Ríos

In this work, we show that van der Waals molecules X-RG (where RG is the rare gas atom) may be created through direct three-body recombination collisions, i.e., X + RG + RG $\right…

physics.chem-ph2021★ 12 cited

A new route for enantio-sensitive structure determination by photoelectron scattering on molecules in the gas phase

K. Fehre, N. M. Novikovskiy, S. Grundmann +28

X-ray as well as electron diffraction are powerful tools for structure determination of molecules. Studies on randomly oriented molecules in the gas-phase address cases in which mo…