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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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complex materials simulations. These agents will assist with setting up, executing, and optimizing electronic structure workflows, from standard ground-state Density Functional Theory (DFT) calculations
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an autonomous framework for setting up, executing, and optimizing complex electronic structure workflows, ranging from ground-state Density Functional Theory (DFT) to many-body perturbation theory methods such as
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): Molecular dynamics (MD) and Density Functional Theory (DFT); Protein engineering; Aptamer design/optimisation; Molecular biology; Graphene. DC13: Structural engineering of bioreceptors for graphene. Engineer