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computational condensed matter physics. We seek a motivated researcher with expertise in density functional theory (DFT) to study emergent phenomena in quantum materials. Research Areas - Correlated electronic
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organic radicals as novel charge transfer systems for use in fuel cells, electrolysers and batteries. Knowledge of computational modelling of materials/molecules using density functional theory (DFT) based
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combine density functional theory (DFT), molecular simulations, and machine-learning force field (ML-FF) development to uncover the factors controlling NHC–surface interactions and to model realistic
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enzyme active site density functional theory (DFT) ‘cluster’ or QM/MM models. The Hough group at Diamond develops methodologies for ambient temperature, time resolved macromolecular crystallography and
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Description In this project, we develop machine learning models for prediction of optical properties of chiral molecules based on DFT/CCSD data which we calculate ourselves. We include derivative information by
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. Advisers name email phone Carelyn E. Campbell carelyn.campbell@nist.gov 301.975.4920 Description First principles electronic structure methods such as density functional theory (DFT) are crucial
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UnitedKingdomTime) Position Description: Apply Position Description We invite talented and motivated applicants for PhD and Postdoc positions in the group of Haowei Xu (https://www.haoweixu.com/ ) at the Department
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implement a software engine that automates fault model generation, evaluation, and management. Design and implement advanced test generation methodologies (e.g., test algorithms, Design-for-Test (DfT), Memory
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The candidate will be involved in academic research under supervision of Prof. Dr. Roberto Iglesias. - Multiscale modelling using DFT and IA techniques. - Multiscale modelling using Molecular Dinamics and IA
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of chemically storing and releasing hydrogen, using methanol as a reservoir. Main activities: • Utilize global optimization codes and perform DFT calculations on supercomputers. • Analyze results and