Proposed for presentation at the EFRC-Hub-CMS-CCS PI Meeting held October 18-19, 2021 in online, .

REFINING AUTOMATICALLY GENERATED MICROKINETIC MECHANISMS IN A WORKFLOW.

Pub Date : 2021-10-01 DOI: 10.2172/1890853 R. West, Christopher Blais, E. Hermes, M. Gierada, David Bross, C. Goldsmith, Eric Bylaska, J. Zádor

Exascale Catalytic Chemistry (ECC).

Pub Date : 2021-10-01 DOI: 10.2172/1890393 H. Najm, K. Sargsyan, Kyungjoo Kim, C. Goldsmith, Robert West, E. Bylaska, D. Bross, B. Ruscic, C. Safta, J. Zádor, Christopher Blais, Katr�n Bl�ndal, Óscar H. Díaz-Ibarra, E. Hermes, Emily J. Mazeau