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computational simulations in the area of density functional theory (DFT). The role will focus on understanding and predicting the properties of novel functional materials, including surfaces and interfaces
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the Department of Materials Science and Engineering at National University of Singapore under the direction of Dr. Jing Yan and Dr. Peichen Zhong. This role involves using computational methods, including DFT
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). Hands-on experience with computational materials methods (e.g., DFT, molecular dynamics, phase-field simulations). Proficiency in Python, TensorFlow/PyTorch, and scientific computing. Experience in
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chemistry, conducting simulations, collaborating with experimentalists, and publishing in reputable journals. Key Responsibilities: Conduct research related to machine learning theoretical energy chemistry
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simulations using DFT (particularly of surface processes); kinetic Monte Carlo simulations; molecular dynamics simulations; classical and machine-learned force fields. Highly developed skills in scientific