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. Quantum Mechanical Calculations: - Performing first-principles based or Density Functional Theory (DFT) calculations for molecules/materials and interphases - Utilizing Molecular Dynamics (MD) simulations
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molecular dynamics (MD), density functional theory (DFT), and quantum mechanics/molecular mechanics (QM/MM) approaches. Planned research activities will also rely on the application and further development
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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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heat transport at the nanoscale. Couple BTE-based models with information from atomistic simulations DFT of advanced materials and thermal interfaces. Investigate phonon scattering, thermal conductivity
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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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physics scale with the component-level scale to simulate the thermomechanical response of the full first wall/blanket structures during fusion reactor operation. Villanova is a Catholic university sponsored
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are seeking a highly motivated candidate to contribute to the development of new catalytic systems through computational simulations and theoretical studies. Main Responsibilities: Perform computational
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yield optimization. Exposure to quantum chemistry (DFT) and molecular simulations is a plus. Experience with cloud computing and/or high-performance computing (HPC) resources. Application Process
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CFD methods DFT and Molecular modelling linked to CCUS Strong analytical and problem-solving skills, with an ability to interpret and analyze simulation and/or experimental results. Ability to work in
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-dependent current DFT, will likely also be required as we learn about physical phenomena underlying the CISS effect. Bhat group The position will involve developing new mathematical/computational methods