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Field
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Theory (DFT) calculations using established codes (e.g., VASP, FHI-aims). Demonstrated experience with traditional methods for modeling atomic site disorder, such as special quasi-random structures (SQS
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project deadlines Desirable criteria BSc/MSc in chemistry Advanced knowledge in the following techniques: UV, IR, metal-ligand affinity, DFT, iron-ligand speciation plots Ability to perform lab supervision
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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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simulation techniques, including density functional theory (DFT), molecular dynamics, Monte Carlo methods, and free‑energy perturbation calculations. Develop and implement novel computational methodologies and
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interatomic potential to incorporate materials response . Resulting models are implemented in LAMMPS and are used to perform ML-accelerated large-scale dynamics simulations to investigate the evolution
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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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modeling and simulations (e.g., DFT, MD, AIMD) to provide molecular-level insights into polyamide interfacial polymerization, interfacial structure evolution, and transport mechanisms, in close integration
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of HPC Scientific Domain Expertise: While the position is open to various backgrounds, proven expertise in molecular simulation and density functional theory (DFT) is a significant asset to support ongoing
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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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for 2 years You will lead and manage your own research within the project, developing and applying advanced electronic structure and molecular simulation methods. The work will involve transition-metal