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
6 papers · 2 filters
Data-driven equation for drug-membrane permeability across drugs and membranes
Arghya Dutta, Jilles Vreeken, Luca M. Ghiringhelli +1
Drug efficacy depends on its capacity to permeate across the cell membrane. We consider the prediction of passive drug-membrane permeability coefficients. Beyond the widely recogni…
Nuclear dynamics of singlet exciton fission: a direct observation in pentacene single crystals
Hélène Seiler, Marcin Krynski, Daniela Zahn +7
Singlet exciton fission (SEF) is a key process in the development of efficient opto-electronic devices. An aspect that is rarely probed directly, and yet has a tremendous impact on…
Predicting second virial coefficients of organic and inorganic compounds using Gaussian Process Regression
Miruna T. Cretu, Jesús Pérez-Ríos
We show that by using intuitive and accessible molecular features it is possible to predict the temperature-dependent second virial coefficient of organic and inorganic compounds u…
Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111)
Karen Fidanyan, Ikutaro Hamada, Mariana Rossi
The electronic properties of interfaces can depend on their isotopic constitution. One known case is that of cyclohexane physisorbed on Rh(111), in which isotope effects have been…
A data-driven approach to determine dipole moments of diatomic molecules
Xiangyue Liu, Gerard Meijer, Jesús Pérez-Ríos
We present a data-driven approach for the prediction of the electric dipole moment of diatomic molecules, which is one of the most relevant molecular properties. In particular, we…
Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions
Yair Litman, Mariana Rossi
The nuclear tunneling crossover temperature () of hydrogen transfer reactions in supported molecular-switch architectures can lie close to room temperature. This calls for the…