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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, MATLAB, Bash) You will be motivated
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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, MATLAB, Bash) You will be motivated
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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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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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–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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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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Functional Theory (DFT), machine-learned force fields (MLFF), graph neural networks (GNNs), or large language models (LLMs). Extensive Knowledge In: • First-principles atomistic simulations with packages
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apply approximation methods for interpolating electronic/phononic/thermodynamic properties of disordered crystal materials. Design and implement high-throughput density functional theory (DFT) workflows
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simulations, including AI-based methods. The project associated with this position aims to take advantage of a virtual library of more than 1 million organometallic bifunctional catalysts, optimised