2.3k citations
- Helmholtz-Zentrum Berlin für Materialien und EnergieDE130 papers
- Centre National de la Recherche ScientifiqueFR119 papers
- Technische Universität BerlinDE117 papers
- Deutsches Zentrum für Luft- und Raumfahrt e. V. (DLR)DE91 papers
- University of CambridgeGB73 papers
- Sorbonne UniversitéFR70 papers
- Leiden UniversityNL67 papers
- University of GenevaCH66 papers
- Chalmers University of TechnologySE64 papers
- Stockholm UniversitySE63 papers
- University of WarwickGB63 papers
- Austrian Academy of SciencesAT62 papers
5 papers · 2 filters
Machine learning for molecular simulation
Frank Noé, Alexandre Tkatchenko, Klaus-Robert Müller +1
Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for a machine learning re…
Special Topic: Markov Models of Molecular Kinetics
Frank Noé, Edina Rosta
The Journal of Chemical Physics (JCP) article collection on Markov Models of Molecular Kinetics (MMMK) features recent advances developing and using Markov State Models (MSMs) in a…
On the formalization of Asynchronous First Passage Algorithms
Luigi Sbailò, Luigi Delle Site
The formalization of First Passage schemes is revisited and the emerging of a conceptual contradiction is underlined. We then show why, despite such a contradiction, the numerical…
Nanoscale domains in ionic liquids: A statistical mechanics definition for molecular dynamics studies
B. Shadrack Jabes, Luigi Delle Site
One of the many open questions concerning Ionic Liquids (ILs) is the existence of nanoscale supramolecular domains which characterize the bulk. The hypothesis of their existence do…
Simulation of many-electron systems that exchange matter with the environment
Luigi Delle Site
The computational treatment of many-electron systems capable of exchanging {electrons and nuclei} with the environment represents one of the outermost frontiers in simulation metho…