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of configurations generated in silico as well as their thermodynamic, dynamic (phonon), and mechanical properties, and performing DFT/MLIP NpT and NVT molecular dynamics simulations. - Analyzing and exploiting
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functional theory (DFT) is used to simulate the adsorption properties of the identified MOFs. To date, some studies have already demonstrated this feasibility for the adsorption of toxic molecules, but
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metal dichaocogenides (TMDs) model the phononic bands of the host material with e.g. density functional theory (DFT) calculate the effect of a strain field on the electronic bands and the phonon modes
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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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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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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
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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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the Job related to staff position within a Research Infrastructure? No Offer Description Postdoc in Machine Learned Semiconductor Material Properties for Quantum Transport Simulations The simulation
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experience with DFT codes will be very highly valued. • Knowledge of chemical reactions and how to model them through computer simulations is highly valued. • Knowledge of classical molecular dynamics
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into polymer matrices. - Use of luminescent species for applications such as sensors. - Knowledge of DFT‑type simulation methods for modeling molecular properties. - Experience writing scientific articles and