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from E. coli using molecular simulations to understand electron transfer between the second heme b and heme d [4]. To this end, we performed molecular dynamics simulations of the protein within a
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systems (LIED, Université Paris Cité), experts in classical atomistic simulations (molecular dynamics and coarse-graining, LMCE, CEA/DAM/DIF), as well as specialists in continuum simulations (finite element
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program Metavers, this project aims at conducting a theoretical study by numerical simulation of an ensemble of electrophilic aromatic substitution reactions activated by superacids, which will also be
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. Through molecular engineering of these hosts, PhOLEDs performance have been significantly increase, with external quantum efficiencies now exceeding 35%. Our group, based at the Institut des Sciences
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project, as well as analysing the results to quantify the sources of changes in various dynamic phenomena. An observation simulator (e.g. lidar) will be set up to study the detectability of very weak
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-heterocyclic carbenes (NHCs) revolutionized the fields of organometallic and organic catalysis. Now, it is non-NHC carbenes that are opening exciting new avenues. , These species, true "molecular Swiss Army
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9 Mar 2026 Job Information Organisation/Company CNRS Department Complexe de recherche interprofessionnel en aérothermochimie Research Field Engineering Chemistry Physics Researcher Profile First Stage Researcher (R1) Application Deadline 30 Mar 2026 - 23:59 (UTC) Country France Type of...
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at the molecular scale. Grand Canonical Monte Carlo (GCMC) simulations will be performed to predict adsorption isotherms and selectivities. Molecular dynamics simulations will be used to investigate diffusion
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Datasets Using 3D-to-2D Flexible Fitting based on Molecular Dynamics Simulation. J Mol Biol. 2023;435:167951. https://hal.science/hal-03929029 [3] Valimehr S, Vuillemot R, Kazemi M, Jonic S, Rouiller I
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during sintering (temperature and current fields, resulting stresses, etc.). These fields will then be used as input conditions for Molecular Dynamics simulations in order to observe in situ atomic‑scale