3 papers
physics.chem-ph2026
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…
physics.chem-ph2024
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…
physics.chem-ph2024
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…