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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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. Correlating experimental, ab initio and multi-scale simulation as well as machine learning techniques is central to our mission: Development and application of advanced simulation techniques to explore and
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cutting-edge methods in chemical, mechanical, and plasma processing of metal ores for a truly circular economy. Correlating experimental, ab initio and multi-scale simulation as well as machine learning
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. Correlated experimental, ab initio and multi-scale techniques are central to our mission: Development and application of advanced simulation techniques to explore and identify the fundamental structures and
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time-scales: ab initio methods for the description of reaction processes, for the determination of electrochemical stabilities and for the optimisation of force fields; molecular dynamics simulations