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. Developing workflows and machine learning algorithms to accelerate catalyst design (optional). Group: Atomistic & Molecular Modelling for Catalysis Group Requirements Specific Requirements PhD in Chemistry
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, MD simulation, DFT modeling) Numerical methods in mechanics of materials for fatigue If interested, please send your application materials with the subject line “Postdoc in AM” to Dr. Amir Mostafaei
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/Project: We are building an optimisation-driven framework that (i) makes AI agents reliably operate advanced scientific software (e.g., DFT, Wannierisation, and quantum-transport codes) and (ii) uses
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4 Sep 2025 Job Information Organisation/Company Fundación IMDEA Nanociencia Research Field Physics » Mathematical physics Researcher Profile Recognised Researcher (R2) Positions PhD Positions
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/Project: We are building an optimisation-driven framework that (i) makes AI agents reliably operate advanced scientific software (e.g., DFT, Wannierisation, and quantum-transport codes) and (ii) uses
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FTIR, EPR, XPS, Raman) and DFT-based electronic structure analysis (in collaboration) to elucidate structure–activity relationships. Analyze reaction products, selectivity, and mass balance for both
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of these ESIPT/TADF assemblies and of some model reference compounds. Most calculations will be conducted using DFT and TDA-DFT methods via the ORCA 5.0 software, which allows for evaluating spin-orbit coupling
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qualifications PhD or equivalent in Nuclear Engineering, Physics, Chemistry, Materials Science or related disciplines Demonstrated proficiency with computational modeling, e.g., DFT simulations, Monte Carlo
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that integrate quantum-mechanical simulations (DFT, many-body methods) with modern machine learning approaches. Your goal will be to design and understand advanced optoelectronic materials — such as halide
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‑chemical calculations on organic small molecules and π‑conjugated systems. • Conduct periodic DFT simulations to explore electronic band structures and transport. • Analyse charge transport, thermoelectric