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dynamics, and density functional theory (DFT) can be combined to accelerate the discovery and design of next-generation organic semiconductor materials with tailored optoelectronic properties. The project
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made significant progress in this direction by merging machine learning interatomic potentials (MLIPs) trained on density functional theory (DFT) data, and enhanced sampling techniques to reach the
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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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