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computational model to simulate CO₂ adsorption and electrochemical CO₂ reduction reaction (eCO₂RR) on DFMs. Task 1. Model preparation: Build DFM molecular models with N-functionalizations and metal sites using
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in written and oral English. Experience in DFT-based molecular dynamics simulations and free energy calculation (e.g., metadynamics and free energy perturbation) in condensed phase systems. Programming
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: Establish a light-induced multi-physics and multiscale phase change simulation platform, which allows us to capture LAI and couple molecular information into macroscopic phase change simulation. Establish a
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will design a novel, highly coarse-grained model of the nanocarrier and use Brownian dynamics simulations to investigate its assembly and disassembly mechanisms in relation to nutrient loading capacity
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modeling. For more details, please view https://www.ntu.edu.sg/cee. We are looking for a Postdoctoral Researcher to advance innovative research in multiscale clay science and geotechnical engineering. The
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on geotechnical engineering Relevant research experience in molecular dynamics simulations and computational fluid dynamics will be preferred. Excellent proposal writing and report writing skill Excellent journal
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molecular dynamics; and enhanced-sampling free-energy methods (e.g., metadynamics and thermodynamic integration) to quantify adsorption and interfacial reaction processes. The research also includes method
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SD- 26053 PHD IN ULTRA-FAST MACHINE-LEARNING INTERATOMIC POTENTIALS FOR NANOINDENTATION OF TIC MA...
dynamics (MD) simulations of different materials families composed of Ti and C. Titanium carbides, for example, exhibit exceptional hardness, high melting point, wear and abrasion resistance, and many other
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, digestion models, dietary modelling, and conducting consumer surveys will form part of the Doctoral Network’s tasks. The 12 PhD candidates will be based across seven different universities in Europe: four in
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advances generative models, molecular simulations, and molecular design pipelines to meet pressing challenges in data-driven molecular sciences. The environment is highly collaborative, bringing together