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Our latest work shows that the same theoretical tools that successfully explain other hydride systems under pressure seem to be at odds with the recently claimed conventional room-temperature superconductivity of carbonaceous sulfur hydride (CSH).  Our published article concludes that (1) the absence of a dominant low-enthalpy stoichiometry and crystal structure in the ternary phase diagram. …

In our most recent work is featured as an Editor suggestion’s in Phys Rev. Materials! In this work, we propose a design scheme to explore potential electrides. The searches start with rare-earth-based ternary halides, then we remove the halogen anions and perform global structure optimization to obtain thermodynamically stable or metastable phases with an excess …

This is an exciting work we have the opportunity to collaborate with experimental colleagues at the University of Osaka. A new layered perovskite-type oxide Ba2RhO4 was synthesized by a high-pressure technique and predicted by our calculations. The crystal and electronic structure were studied by both experimental and computational tools. Structural refinements for powder x-ray diffraction …

I had the great pleasure to be invited to contribute to the excellent article on Holy Grails in Science by RCS Chemistryworld (https://www.chemistryworld.com/).  See the original link: https://www.chemistryworld.com/holy-grails    The interview was by JENNIFER NEWTON on Sept. 2020 (original interview here)   ‘Contrary to an experimentalist, the only thing I need is a very comfy …