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Laboratoire Interdisciplinaire des Energies de Demain - Université Paris Cité | Paris 15, le de France | France | about 8 hours ago
, the influence of the local polymer environment (the “photomorphon”) on photoswitch performance will be investigated using non-adiabatic molecular dynamics3 and QM/MM simulations. By comparing isolated molecules
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the mechanisms of sorption and diffusion; (iv) to establish relationships between molecular structure and adsorption properties; and finally (v) to combine experiments and simulations to predict the performance
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for the computer simulation of electronically excited processes in molecules and materials. In the age of net-zero it is more important than ever to obtain a deep, molecular-level understanding of the working
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Inria, the French national research institute for the digital sciences | Villers les Nancy, Lorraine | France | about 8 hours ago
(graph neural networks and transformers) The objective is to learn conformational heterogeneity directly from molecular dynamics simulations and to identify and predict allosteric communication pathways
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systems, biomolecular interfaces, and catalytic processes. The project will use molecular dynamics simulations to understand molecular mechanisms of metal-based antimicrobial systems and biomolecular
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University of North Carolina at Chapel Hill | Chapel Hill, North Carolina | United States | about 6 hours ago
analyzing molecular dynamics (MD) simulations to understand water and solute transport through highly crosslinked polyamide systems. The postdoctoral researcher will study polymer chemistry, crosslinking
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numerical work. Skills in molecular dynamics simulation are welcome, and in English is required. Additional Information Work Location(s) Number of offers available1Company/InstituteINSA de Lyon, Laboratoire
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fundamental questions in statistical physics. The work is primarily numerical, and we seek candidates with experience in particle-based simulations (e.g., molecular dynamics) and a strong interest in large
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to increase usage by the community. [1] https://doi.org/10.1039/C9SM01877H [2] https://doi.org/10.1063/1.5123683 [3] https://doi.org/10.6028/jres.123.004 key words Molecular simulation; Monte Carlo
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simulations in order to interpret the fundamental origin of observations. The activity of this position is mainly dedicated to optical activity studies in the Molecular Spectroscopy Group (GSM) with N. Daugey