2.4k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Max Planck SocietyDE178 papers
- Freie Universität BerlinDE80 papers
- Centre National de la Recherche ScientifiqueFR67 papers
- University of the Basque CountryES53 papers
- Technische Universität BerlinDE51 papers
- Goethe University FrankfurtDE42 papers
- Deutsches Elektronen-Synchrotron DESYDE39 papers
- Humboldt-Universität zu BerlinDE37 papers
- Material Physics CenterES36 papers
- Max Planck Institute for the Structure and Dynamics of MatterDE35 papers
- Technical University of MunichDE31 papers
- Lawrence Berkeley National LaboratoryUS30 papers
127 papers · 1 filter
Photoinduced enhancement of chemical shift sensitivity to local vibrations
Ana Martínez Gutiérrez, Oliver Alexander, Pablo Estévez Alonso +26
The advent of novel free-electron laser sources enabling time-resolved x-ray photoelectron spectroscopy (tr-XPS) provides a unique opportunity to monitor local chemical environment…
Controlling isomer population using a dual-oscillator infrared free-electron laser
América Y. Torres-Boy, Anoushka Ghosh, Myles B. T. Osenton +8
We report on the control and characterization of the isomer population of ions inside superfluid helium nanodroplets, using two-color operation of a dual-oscillator infrared free-e…
Probing the structure of cyclic hydrocarbon molecules with X-ray-induced Coulomb explosion imaging
Kurtis D. Borne, Rebecca Boll, Thomas M. Baumann +27
Coulomb explosion imaging (CEI) is a powerful experimental technique that maps a molecule's geometric structure onto the momenta of ionic molecular fragments produced by rapid mult…
Generative Modeling Enables Molecular Structure Retrieval from Coulomb Explosion Imaging
Xiang Li, Till Jahnke, Rebecca Boll +12
Capturing the structural changes that molecules undergo during chemical reactions in real space and time is a long-standing dream and an essential prerequisite for understanding an…
Photoelectron Spectroscopy and Circular Dichroism of an Open-Shell Organometallic Camphor Complex
Viktoria Brandt, Michele Pugini, Nikolas Kaltsoyannis +4
We present an investigation of one-photon valence-shell photoelectron spectroscopy and photoelectron circular dichroism (PECD) for the chiral molecule (1R,4R)-3-(heptafluorobutyryl…
On Boltzmann Averaging in Ab Initio Thermodynamics
Hendrik H. Heenen, Karsten Reuter
Ab initio thermodynamics is a widespread, computationally efficient approach to predict the stable configuration of a surface in contact with a surrounding (gas or liquid) environm…
Intermolecular Radiative Decay: A non-local decay mechanism providing an insider's view of the solvation shell
Johan Söderström, Lucas M. Cornetta, Victor Ekholm +21
Aqueous solutions are crucial in chemistry, biology, environmental science, and technology. The chemistry of solutes is influenced by the surrounding solvation shell of water molec…
Photoelectron Circular Dichroism of Aqueous-Phase Alanine
Dominik Stemer, Stephan Thürmer, Florian Trinter +9
Amino acids and other small chiral molecules play key roles in biochemistry. However, in order to understand how these molecules behave in vivo, it is necessary to study them under…
Observation of a core-excited dipole-bound state 1 eV above the electron detachment threshold in cryogenically cooled acetylacetonate
Rafael A Jara-Toro, Martín Taccone, Jordan Dezalay +3
Dipole-bound states in anions exist when a polar neutral core binds an electron in a diffuse orbital through charge--dipole interaction. Electronically excited polar neutral cores…
Radiationless decay spectrum of O 1s double core holes in liquid water
Florian Trinter, Ludger Inhester, Ralph Püttner +7
We present a combined experimental and theoretical investigation of the radiationless decay spectrum of an O 1s double core hole in liquid water. Our experiments were carried out u…
Converging Divergent Paths: Constant Charge vs. Constant Potential Energetics in Computational Electrochemistry
Nicolas G. Hörmann, Simeon D. Beinlich, Karsten Reuter
Using the example of a proton adsorption process, we analyze and compare two prominent modelling approaches in computational electrochemistry at metallic electrodes - electronicall…
Ab-Initio-Based Modeling of Thermodynamic Cyclic Voltammograms: A Benchmark Study on Ag(100) in Bromide Solutions
Nicolas Bergmann, Nicolas G Hörmann, Karsten Reuter
Experimental cyclic voltammograms (CVs) measured in the slow scan rate limit can be entirely described in terms of thermodynamic equilibrium quantities of the electrified solid-liq…
Molecular dynamics-driven global tetra-atomic potential energy surfaces: Application to the AlF dimer
Xiangyue Liu, Weiqi Wang, Jesús Pérez-Ríos
In this work, we present a general machine learning approach for full-dimensional potential energy surfaces for tetra-atomic systems. Our method employs an active learning scheme t…
A Theoretical Investigation of the Grand- and the Canonical Potential Energy Surface: The Interplay between Electronic and Geometric Response at Electrified Interfaces
Simeon D. Beinlich, Georg Kastlunger, Karsten Reuter +1
How does an electrochemical interface respond to changes in the electrode potential? How does the response affect the key properties of the system - energetics, excess charge, capa…
A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules
King Chun Lai, Sebastian Matera, Christoph Scheurer +1
The nature of an atom in a bonded structure -- such as in molecules, in nanoparticles or solids, at surfaces or interfaces -- depends on its local atomic environment. In atomic-sca…
How Does Mg Interact with ATP? Biomolecular Structure through the Lens of Liquid-Jet Photoelectron Spectroscopy
Karen Mudryk, Chin Lee, Lukáš Tomaník +7
Site-specific information on how adenosine triphosphate in the aqueous phase (ATP) interacts with magnesium (Mg) is a prerequisite to understanding its compl…
Three-body recombination in physical chemistry
Marjan Mirahmadi, Jesús Pérez-Ríos
Three-body recombination, or ternary association, is a termolecular reaction in which three particles collide, forming a bound state between two, whereas the third escapes freely.…
Interpreting Ultrafast Electron Transfer on Surfaces with a Converged First-Principles Newns-Anderson Chemisorption Function
Simiam Ghan, Elias Diesen, Christian Kunkel +2
We study the electronic coupling between an adsorbate and a metal surface by calculating tunneling matrix elements H directly from first principles. For this we emplo…
Ab initio study of water dissociation on a charged Pd(111) surface
Karen Fidanyan, Guoyuan Liu, Mariana Rossi
Interactions between molecules and electrode surfaces play a key role in electrochemical processes and are a subject of extensive research, both experimental and theoretical. In th…
First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images
Y. Litman, F. P. Bonafé, A. Akkoush +2
Tip-enhanced Raman scattering (TERS) has emerged as a powerful tool to obtain subnanometer spatial resolution fingerprints of atomic motion. Theoretical calculations that can simul…
Ångstrom depth resolution with chemical specificity at the liquid-vapor interface
R. Dupuy, J. Filser, C. Richter +13
The determination of depth profiles across interfaces is of primary importance in many scientific and technological areas. Photoemission spectroscopy is in principle well suited fo…
Hyperradial distribution function of few-body problems: a new arena for extreme value theory
Yu Wang, Marjan Mirahmadi, Ahmed A. Elkamshishy +1
This work explores classical capture models for few-body systems via a Monte Carlo method in hyperspherical coordinates. In particular, we focus on van der Waals and charged-induce…
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…
Selectivity Trends and Role of Adsorbate-Adsorbate Interactions in CO Hydrogenation on Rhodium Catalysts
Martin Deimel, Hector Prats, Michael Seibt +2
Predictive-quality computational modeling of heterogeneously catalyzed reactions has emerged as an important tool for the analysis and assessment of activity and activity trends. I…