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
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…
Photoelectron circular dichroism in angle-resolved photoemission from liquid fenchone
Marvin Pohl, Sebastian Malerz, Florian Trinter +10
We present an experimental X-ray photoelectron circular dichroism (PECD) study of liquid fenchone at the C 1s edge. A novel setup to enable PECD measurements on a liquid microjet […
Predicting binding motifs of complex adsorbates using machine learning with a physics-inspired graph representation
Wenbin Xu, Karsten Reuter, Mie Andersen
Computational screening in heterogeneous catalysis relies increasingly on machine learning models for predicting key input parameters due to the high cost of computing these direct…