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characterization of organometallic complexes Evaluation of catalytic activity in hydrogenation reactions Mechanistic investigations using NMR, IR spectroscopy, kinetic studies, and DFT calculations The project
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mechanisms in porous liquids. Density Functional Theory (DFT) calculations will allow analysis of specific interactions between gas molecules and POSS cages. **Scientific Environment** The PhD will be carried
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objectives ii, iii, and iv and will therefore apply a large panel of excited-state methods (TD-DFT, ADC(n), CCn, CAS-PT2, etc.) both to define reference values and to benchmark lower-order methods. In more
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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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, 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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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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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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, 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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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