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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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on two types of phenomena: (i) Charge Density Wave (CDW) order in magnetic, lanthanide-based MOFs and (ii) electride-like, quasiatomic electron states that reside in the pores of certain MOFs. The aim
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on two types of phenomena: (i) Charge Density Wave (CDW) order in magnetic, lanthanide-based MOFs and (ii) electride-like, quasiatomic electron states that reside in the pores of certain MOFs. The aim
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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