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–biomolecule or catalytic system simulations Quantum mechanical methods (e.g., DFT or QM/MM) Enhanced sampling or free-energy calculations Programming or scripting for computational research (e.g., Python
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research focuses on Materials physics, Quantum technology, Soft & living matter, and Advanced energy solutions. Topics extend from fundamental research to important applications. We educate future
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to improve quantum mechanical effects in trajectory-based simulations. The new method will be applied to systems including light atoms, for example hydrogen and proton transfer reactions. The employment
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and Muon Facility, the Central Laser Facility, Scientific Computing Division and National Quantum computing Centre), the Daresbury Laboratory (Accelerator Science and Technology Centre and cryogenic
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applies quantum mechanics-based methods for the description of condensed matter systems, including the successful software package VASP (Vienna ab-initio Simulation Package). We focus on the development
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have, or be about to obtain, a PhD in Computational Chemistry or a related discipline, with experience in multiconfigurational quantum chemistry, relativistic electronic structure theory, or simulation
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spectroscopic characterisation and quantum chemical modelling, you will explore the dependence of reactivity on pressure. Your goal will be to lay the foundations for an enhanced understanding of how to leverage
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Science, Mathematics with Industrial Applications Quantum Sustainable catalysis for future synthesis The University actively fosters a culture of inclusion and diversity and seeks to achieve true equality
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-assisted discovery and development of semiconductor materials and devices. This exciting new field will lead to new types of quantum computers, new lasers increasing the speed of the internet, electronics
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quantum field theory, conformal bootstrap, holography, and related topics (for examples of past work, see https://inspirehep.net/authors/1259636 ). Possible projects include the computation