658 citations · 1.2k across the 18 of their papers we have counts for
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Registry-dependent potential energy and lattice corrugation of twisted bilayer graphene from quantum Monte Carlo
Kittithat Krongchon, Tawfiqur Rakib, Shivesh Pathak +3
An uncertainty in studying twisted bilayer graphene (TBG) is the minimum energy geometry, which strongly affects the electronic structure. The minimum energy geometry is determined…
JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods
Kamal Choudhary, Daniel Wines, Kangming Li +35
Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experiment…
The nature of dynamic local order in CHNHPbI and CHNHPbBr
Nicholas Weadock, Tyler Sterling, Julian Vigil +12
Hybrid lead halide perovskites (LHPs) are a class of semiconductor with novel properties that are distinctively governed by structural fluctuations. Diffraction experiments sensiti…
Origin of ultra-low thermal conductivity in unconventional clathrates: Strong scattering from extremely low-frequency rattling modes
Kamil M. Ciesielski, Brenden R. Ortiz, Lidia C. Gomes +6
Recent discoveries of materials with ultra-low thermal conductivity open a pathway to significant developments in the field of thermoelectricity. Here, we conduct a comparative stu…