13 citations · 17 across the 4 of their papers we have counts for
4 papers
RLEASE: Reinforcement Learning Efficient Active Space Engine
Etinosa Osaro, Abhishek Mitra, Andrew J. Jenkins +6
Selecting the active space for multireference electronic-structure calculations is a long-standing bottleneck that often requires expert chemical intuition and costly trial-and-err…
Bottom-up approach to scalable growth of molecules capable of optical cycling
Guanming Lao, Taras Khvorost, Antonio Macias +10
Gas-phase molecules capable of repeatable, narrow-band spontaneous photon scattering are prized for direct laser cooling and quantum state detection. Recently, large molecules inco…
Aperiodic defects in periodic solids
Robert H. Lavroff, Daniel Kats, Lorenzo Maschio +4
To date, computational methods for modeling defects (vacancies, adsorbates, etc.) rely on periodic supercells in which the defect is far enough from its repeated image such that th…
Electronic Structure and Vibrational Stability of Copper-substituted Lead Apatite (LK-99)
J. Cabezas-Escares, N. F. Barrera, R. H. Lavroff +3
Two recent preprints in the physics archive (arXiv) have called attention as they claim experimental evidence that a Cu-substituted apatite material (dubbed LK-99) exhibits superco…