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of computational chemistry and develop new methodologies that push simulations into length- and time-scales that traditional methods cannot reach. You will be embedded in the Pioneer Center CAPeX, an
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contact info for two academic references (they will be contacted after shortlisting); • Copy of MSc diploma*; • Copy of Master thesis (in any language); • List of exams with ECTS and
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of molecular simulation approaches for drug–excipient interactions and related host–guest inclusion systems, with particular emphasis on the statistical-mechanical foundations required for reliable thermodynamic
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. The project will also delve into generation and integration of synthetic data, via deployment of numerical simulations with existing advanced calibrated multiphysics models, with real data acquired through
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to development of new methodologies within the field. Potential activities include: Developing machine learning methods to support preconditioning and accelerating simulations, one-shot design and inverse design