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Materials, Bioinspired Materials and Sustainable Materials. For more details, please view https://www.ntu.edu.sg/mse/research . We are looking for a Postdoctoral Fellow to contribute to building computational
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nanoparticles, cell survival and radioresistance. The MS-RADAM research programme combines state-of-the-artc omputational multiscale modelling (using DFT/TDDFT methods, collision theory, molecular dynamics
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and graduate levels (minimum grade of 16 out of 20). Good oral and written English communication skills are required. Experience in computational modeling (DFT and ab initio) with benchmarking
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complex materials simulations. These agents will assist with setting up, executing, and optimizing electronic structure workflows, from standard ground-state Density Functional Theory (DFT) calculations
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catalysts relevant to sustainable energy technologies. The research makes extensive use of the LUMI supercomputer, enabling large-scale simulations of complex electrochemical reactions under realistic
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an autonomous framework for setting up, executing, and optimizing complex electronic structure workflows, ranging from ground-state Density Functional Theory (DFT) to many-body perturbation theory methods such as
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Minimum Qualifications: Ph.D. in Materials Science, Physics, Chemistry, Mechanical Engineering, or related fields Preferred Qualifications: Strong expertise in atomic-scale simulations (e.g., MD, DFT, ML-FF
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simulations and large-scale DFT calculations at finite temperature using the Special Displacement Method (SDM) and its anharmonic extension (ASDM). Model polymorphous structures beyond the standard monomorphous
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automates building and modifying surface structures, submitting DFT calculations, post-processing electronic structure and vacancy energies, and extracting machine-learning descriptors for modeling oxygen
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– Molecular-Scale Modelling This PhD position focuses on molecular-scale computational modelling of polymer-hybrid anion-exchange membranes. The project involves DFT, molecular dynamics, and Monte Carlo