149 citations · 426 across the 9 of their papers we have counts for
9 papers
A Piezoelectric Molecular Cocrystal with Unconventional -Stacking
Samuel G. Dunning, Aldo Raeliarijaona, Piotr A. Guńka +4
We demonstrate the crystallization of a polar octafluoronaphthalene (OFN, \OFN)--phthalazine (Phth, \Phth) cocrystal, formed in a 1:2 ratio by slow evaporation. The crystal structu…
Feasible route to high-temperature ambient-pressure hydride superconductivity
Kapildeb Dolui, Lewis J. Conway, Christoph Heil +3
A key challenge in materials discovery is to find high-temperature superconductors. Hydrogen and hydride materials have long been considered promising materials displaying conventi…
Conventional high-temperature superconductivity in metallic, covalently bonded, binary-guest C-B clathrates
Nisha Geng, Katerina P. Hilleke, Li Zhu +3
Inspired by the synthesis of XB3C3 (X= Sr, La) compounds in the bipartite sodalite clathrate structure, density functional theory (DFT) calculations are performed on members of thi…
Prediction of an Extended Ferroelectric Clathrate
Li Zhu, Timothy A. Strobel, R. E. Cohen
Using first-principles calculations, we predict a lightweight room-temperature ferroelectric carbon-boron framework in a host/guest clathrate structure. This ferroelectric clathrat…
Phase Transition Pathway Sampling via Swarm Intelligence and Graph Theory
Li Zhu, R. E. Cohen, Timothy A. Strobel
The prediction of reaction pathways for solid-solid transformations remains a key challenge. Here, we develop a pathway sampling method via swarm intelligence and graph theory, and…
Superconductivity in SrB3C3 clathrate
Li Zhu, Hanyu Liu, Maddury Somayazulu +12
We predict superconductivity for the carbon-boron clathrate SrB3C3 at 27-43 K for Coulomb pseudopotential (mu*) values between 0.17 and 0.10 using first-principles calculations wit…