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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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. 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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16 Apr 2026 Job Information Organisation/Company CNRS Department Institut de Chimie des Milieux et Matériaux de Poitiers Research Field Chemistry Chemistry » Computational chemistry Researcher Profile First Stage Researcher (R1) Application Deadline 6 May 2026 - 23:59 (UTC) Country France Type...
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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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, whilst interacting with a wider, interdisciplinary team within the GEOSIC project. Collaborations within the GEOSIC project are foreseen, with a postdoc in international law who will lead the development
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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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., NMR, EPR, X-ray diffraction, electrochemistry...). With a stimulating work environment gathering more than 70 researchers and 100 interns, PhD students and postdocs of different nationalities, research
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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