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- Max Planck SocietyDE168 papers
- Johannes Gutenberg University MainzDE62 papers
- Centre National de la Recherche ScientifiqueFR35 papers
- Bulgarian Academy of SciencesBG25 papers
- Swiss Federal Laboratories for Materials Science and TechnologyCH21 papers
- Monash UniversityAU19 papers
- University of BernCH19 papers
- University of SzczecinPL17 papers
- Technische Universität DarmstadtDE16 papers
- Technische Universität DresdenDE16 papers
- Institute of Physical ChemistryPL15 papers
- Goethe University FrankfurtDE13 papers
37 papers · 1 filter
Entropy governs the structure and reactivity of water dissociation under electric fields
Yair Litman, Angelos Michaelides
The response of water to electric fields is critical to the performance and stability of electrochemical devices, and the selectivity of enzymatic, atmospheric, and organic reactio…
Tracing long-lived atomic coherences generated via molecular conical intersections
Patrick Rupprecht, Francesco Montorsi, Lei Xu +7
Accessing coherences is key to fully understand and control ultrafast dynamics of complex quantum systems like molecules. Most photochemical processes are mediated by conical inter…
Grappa -- A Machine Learned Molecular Mechanics Force Field
Leif Seute, Eric Hartmann, Jan Stühmer +1
Simulating large molecular systems over long timescales requires force fields that are both accurate and efficient. In recent years, E(3) equivariant neural networks have lifted th…
Controlling the biodegradation rates of poly(globalide-co-ε-caprolactone) copolymers by post polymerization modification
Camila Guindani, Graziâni Candiotto, Pedro H. H. Araújo +4
Controlling the degradation rates of polymers is crucial for their application in tissue engineering or to achieve degradation of the polymers in the wastewater purification. As hy…
Fully First-Principles Surface Spectroscopy with Machine Learning
Yair Litman, Jinggang Lan, Yuki Nagata +1
Our current understanding of the structure and dynamics of aqueous interfaces at the molecular level has grown substantially in the last few decades due to the continuous developme…
Fast conformational clustering of extensive molecular dynamics simulation data
Simon Hunkler, Kay Diederichs, Oleksandra Kukharenko +1
We present an unsupervised data processing workflow that is specifically designed to obtain a fast conformational clustering of long molecular dynamics simulation trajectories. In…