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motivated to acquire new skills. Candidates must be fluent in English and/or French with scientific writing skills. The doctoral contract will take place at the CRISMAT laboratory (https://crismat.cnrs.fr
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Functional Theory (DFT) Familiarity with artificial intelligence methods Good knowledge of electronic structure methods Experience with Linux, Git and related tools Knowledge in the field of high-performance
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, electronic properties, and spectroscopic response. A major component of the project will focus on coupling DFT calculations with machine learning models to accelerate spectral prediction, identify robust
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, UV-vis, FL…etc.) is essential. The preferred candidate will have a deep understanding of the chemistry of the main-group elements. Experience with DFT or quantum-chemical calculations is also preferred
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NIST only participates in the February and August reviews. First principles calculations, usually based on density functional theory (DFT), are a crucial aspect of modern materials physics research
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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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metal dichaocogenides (TMDs) model the phononic bands of the host material with e.g. density functional theory (DFT) calculate the effect of a strain field on the electronic bands and the phonon modes
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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