We successfully utilized OCLF ORNL GPU computing resources for efficient uncertainty analysis, which addressed the computational overhead caused by our proposed probabilistic models.
Large-scale numerical calculations reveal fluctuating spin and charge stripes intertwined with pair-density-wave
Quantum Monte Carlo (QMC) methods are used to find the structure and electronic band gap of 2D GeSe, determining that the gap and its nature are highly tunable by strain.
Achievement: Designed a polymer for selective and reversible carbon dioxide (CO2) capture.
Significance and Impact: The new polymer that is based on amidines can provide a more efficient alternative to conventional polyethyleneimine (PEI) based solid-sorb
Achievement: Devised a novel and accurate computational technique for investigating the self-assembly of large macromolecules, and used this method to reveal the initial stages of self-assembly of the carboxysome, the prototype bacterial