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simulations, statistical mechanics, computer programming (e.g., C++, Python), polymer theory, molecular modeling (e.g., of proteins, nucleic acids, ligands), coarse-grain and polymer model development
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nanocrystals and carry out Brownian and molecular dynamics simulations of their self-assembly behavior in solution, on surfaces, or trapped at fluidfluid interfaces. 2) Carry out free energy calculations using
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some of the following areas: molecular dynamics, Monte Carlo simulations, statistical mechanics, computer programming (e.g., C++, Python), polymer theory, molecular modeling (e.g., of proteins, nucleic
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of molecular reactions occurring at the surface of various materials. In addition, computational fluid dynamics (CFD) simulations combined with microkinetic modeling will be carried out to study the heat
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representation theory, simple perturbation theory, and similar analytical tools. Molecular dynamics of semiconductor-oxide interface. Numerical simulations of the oxide condensation process based on force-field
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. Strong knowledge of heterogeneous catalysis and computational chemistry. Experience with computational modeling (i,e, DFT, and/or molecular dynamics). Familiarity with software such as Material Studio
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to apply. We seek candidates with expertise in some or all the following areas: density functional theory, deep learning, high-throughput simulations, molecular dynamics, and materials chemistry. Strong
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, molecular dynamics simulations using ab initio and machine-learning potentials, and the development or application of machine-learning tools for feature extraction, property prediction, and inverse molecular
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proposals. Grant reporting, managing and monitoring. Work with researchers, and industry partners to gather data and align simulations with practical needs. Identify gaps in existing bio-process models and
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skills while guiding undergraduate and graduate students; About the project During our lifetimes, we copy approximately a lightyear’s worth of DNA, and how the different components of the molecular