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
8 papers · 2 filters
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…