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for the simulations with MD and DFT of zeolite catalytic processes, and will participate with the research group, to synchrotron coherent diffractive imaging experiments. This position is part of the funded FAPESP
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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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. Some experience with first-principle methods (FP/DFT) and/or other forms of electronic and magnetic structure theory and calculations is also expected. The successful candidate will have a strong
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Density Functional Theory (DFT) calculations. Application Process: Interested Candidates should contact Dr. Mausumi Mahapatra via email at mmahapatra1@luc.edu . Applicants are required to submit their CV
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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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-learning trained using the van der Waals corrected hybrid density functional theory (DFT) enabled SeA approach [J. Chem. Theory Comput. 19, 4182 (2023)]. The SeA approach is an accurate and efficient high
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arising from phonon vibrations using methods based on DFT or molecular dynamics. The work will be carried out in close collaboration with experimental groups in Oxford Materials. All applications must be
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assemblies, ideally with a focus on battery materials. Demonstrated proficiency in Density Functional Theory (DFT) and/or Molecular Dynamics (MD) simulations, enabling the computational investigation
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correlations. This study will be conducted in collaboration with specialists in microscopy, RX and optical methods, and modeling (DFT/molecular dynamics). - Modeling the NMR parameters of selected lithium
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), under Prof. Matheus Paes Lima. The research focuses on Density Functional Theory (DFT) simulations of point defects in perovskites and 2D materials for new energy applications. Research focus