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of these ESIPT/TADF assemblies and of some model reference compounds. Most calculations will be conducted using DFT and TDA-DFT methods via the ORCA 5.0 software, which allows for evaluating spin-orbit coupling
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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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‑chemical calculations on organic small molecules and π‑conjugated systems. • Conduct periodic DFT simulations to explore electronic band structures and transport. • Analyse charge transport, thermoelectric
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