24 molecular-modeling-or-molecular-dynamic-simulation Postdoctoral positions in United States
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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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, 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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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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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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researchers will work in a dynamic team of staff scientists at Argonne National Laboratory. Within the team we have extensive experience with large scale molecular dynamics simulations, first principles
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molecular dynamics simulations. This position emphasizes research in the modeling of complex chemical systems, where the candidate will integrate advanced simulation techniques with modern machine learning
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information Ability to model Argonne’s Core Values: Impact, Safety, Respect, Integrity, and Teamwork Desired skills, knowledge and abilities: Experience with large-scale molecular dynamics (MD) simulations
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at the APS, integrating x-ray optics and wave propagation models with realistic sample simulations based on dislocation dynamics and molecular dynamics of relevant materials. Significant attention needs
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photo-bases. The work will focus on modeling of adiabatic and nonadiabatic photochemical processes to capture excited states dynamics using an array of ab initio molecular dynamics methods for excited
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. Develop and apply ab initio computations, molecular dynamics simulations, and machine learning models. Collaborate with other researchers within the group and external partners. Present research findings