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Computational Cost by Machine Learning and DFT-Based Data, Journal of Chemical Theory and Computation, 2024, 20 (16), 7287–7299. Funding category: Contrat doctoral PHD Country: France Where to apply Website https
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& Responsibilities Perform large-scale electronic structure and atomistic simulations (DFT, AIMD, NEB) to study ion mobility in aluminosilicate and oxide frameworks. Generate datasets linking structure, environment
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support for our students and staff. The purpose of this role is: The Design, Fabrication and Testing Platform (DFT) builds upon the innovative, creative, practical and research capabilities of our
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, combining theoretical (DFT modeling) and experimental approaches. - Study of reaction mechanisms: Identify key intermediates and reaction pathways that promote the formation of C–C bonds, using in situ
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of oxygenates from CO and/or CO2, and mechanistic studies including operando spectroscopy and possibly numerical simulations (microkinetics, DFT). The objective is to discover new eco-efficient catalytic phases
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–biomolecule or catalytic system simulations Quantum mechanical methods (e.g., DFT or QM/MM) Enhanced sampling or free-energy calculations Programming or scripting for computational research (e.g., Python
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Helmholtz-Zentrum Dresden-Rossendorf - HZDR - Helmholtz Association | Gorlitz, Sachsen | Germany | 9 days ago
(Master/Diploma) in the field of Chemistry, Physics, Computer Science or related field # Knowledge of Density Functional Theory (DFT) # Familiarity with artificial intelligence methods # Good knowledge
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combine density functional theory (DFT), molecular simulations, and machine-learning force field (ML-FF) development to uncover the factors controlling NHC–surface interactions and to model realistic
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in structure characterization of homogeneous and heterogeneous catalysts using nuclear magnetic resonance (NMR) spectroscopy and density functional theory (DFT) to deduce structure-property
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computational condensed matter physics. We seek a motivated researcher with expertise in density functional theory (DFT) to study emergent phenomena in quantum materials. Research Areas - Correlated electronic