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
7 papers · 2 filters
Mapping and Classifying Molecules from a High-Throughput Structural Database
Sandip De, Felix Musil, Teresa Ingram +2
High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large…
Machine Learning of Accurate Energy-Conserving Molecular Force Fields
Stefan Chmiela, Alexandre Tkatchenko, Huziel E. Sauceda +3
Using conservation of energy - a fundamental property of closed classical and quantum mechanical systems - we develop an efficient gradient-domain machine learning (GDML) approach…
Quantum-Chemical Insights from Deep Tensor Neural Networks
Kristof T. Schütt, Farhad Arbabzadah, Stefan Chmiela +2
Learning from data has led to paradigm shifts in a multitude of disciplines, including web, text, and image search, speech recognition, as well as bioinformatics. Can machine learn…
Intramolecular Torque, an Indicator of the Internal Rotation Direction of Rotor Molecules and Similar Systems
Rui-Qin Zhang, Yan-Ling Zhao, Fei Qi +2
Torque is ubiquitous in many molecular systems, including collisions, chemical reactions, vibrations, electronic excitations and especially rotor molecules. We present a straightfo…
Effect of rotational-state-dependent molecular alignment on the optical dipole force
Lee Yeong Kim, Ju Hyeon Lee, Hye Ah Kim +3
The properties of molecule-optical elements such as lenses or prisms based on the interaction of molecules with optical fields depend in a crucial way on the molecular quantum stat…
Quantum Tunneling of Thermal Protons Through Pristine Graphene
Igor Poltavsky, Limin Zheng, Majid Mortazavi +1
Atomically thin two-dimensional materials such as graphene and hexagonal boron nitride have recently been found to exhibit appreciable permeability to thermal protons, making these…
Pair-eigenstates and mutual alignment of coupled molecular rotors in a magnetic field
Ketan Sharma, Bretislav Friedrich
We examine the rotational states of a pair of polar molecules subject to a uniform magnetic field. The electric dipole-dipole interaction between the molecules creates entang…