Radu Custelcean

Area of research

Materials Chemistry · Physical and Theoretical Chemistry

Research interest

Research topics from publications: Origin of the phase transition in IrTe2: Structural modulation and local bonding instability; Selective binding of choline by a phosphate-coordination-based triple helicate featuring an aromatic box; Decoupling of the antiferromagnetic and insulating states in Tb-dopedSr2IrO4. Representative work: We used x-ray and neutron diffraction to determine the low-temperature structure of IrTe${}_{2}$. A structural modulation was observed with a wave vector of $\mathbit{k}=(1/5,0,1/5)$ below ${T}_{s}\ensuremath{\approx}285$ K, accompanied by a structural transition from a trigonal to a triclinic lattice. We also performed first-principles calculations for high-temperature and low-temperature structures, which elucidate the nature of the phase transition and the low-temperature structure. A local bonding instability associated with the Te $5p$ states is likely the origin of the structural phase transition in IrTe${}_{2}$ In nature, proteins have evolved sophisticated cavities tailored for capturing target guests selectively among competitors of similar size, shape, and charge. The fundamental principles guiding the molecular recognition, such as self-assembly and complementarity, have inspired the development of biomimetic receptors. In the current work, we report a self-assembled triple anion helicate (host 2) featuring a cavity resembling that of the choline-binding protein ChoX, as revealed by crystal and density functional theory (DFT)-optimized structures, which binds choline in a unique dual-site-binding mode. This similarity in structure leads to a similarly high selectivity of host 2 for choline over

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