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functional theory – a molecular-scale continuum description of inhomogeneous systems – in process design and, therefore, to fuse the scales from molecules to processes. To overcome the computational challenge
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charge and energy transfer in molecular (and mesoscopic) systems, behavior of molecules in strong fields, dynamics of open quantum systems, and more. This project offers an excellent opportunity to work in
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opportunity to work in various areas of theoretical and computational chemistry such as quantum and semi-classical theory of molecules, electronic excited-state dynamics and relaxation, materials and light
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electronicstructure simulation data (e.g., Molecular Dynamics, Monte Carlo, and Density Functional Theory) generated within the project to create high-quality training and validation datasets. Integrate AI/ML models
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-to-olefins, syngas-to-olefins) involve the production of hydrocarbons from renewable raw materials. In addition to periodic density functional theory (DFT), ab initio methods and molecular dynamics (MD
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prerequisites): Molecular dynamics (MD) and Density Functional Theory (DFT); Protein engineering; Aptamer design/optimisation; Molecular biology; Graphene. DC13: Structural engineering of bioreceptors
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): Molecular dynamics (MD) and Density Functional Theory (DFT); Protein engineering; Aptamer design/optimisation; Molecular biology; Graphene. DC13: Structural engineering of bioreceptors for graphene. Engineer
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interatomic-potentials (MLIPs), refined for molten salt mixtures hosting other nuclear material solutes. We will perform density functional theory (DFT) calculations and molecular dynamics (MD) simulations
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) transport; • Are familiar with chemical simulation techniques, including but not limited to density functional theory, molecular dynamics, (kinetic) Monte Carlo modeling, finite-element modeling, and multi
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density matter , High Energy Experimental , High Energy Physics , high energy physics or mathematical physics , High Energy Theory , High Energy Theory Group , High Performance Computing , Holographic