Advanced Computing for Chemistry and Mat

High-Fidelity Numerical Simulations of Turbulent Combustion — Fundamental Science Towards Predictive Models
Smith, P. J. (CoPI), Chen, J. H. (PI), Sankaran, R. (CoPI), Hawkes, E. R. (CoPI), Yoo, C. S. (CoPI) & Lignell, D. D. (CoPI)
U.S. Department of Energy
01/1/07 → …
Project: Research
Predictive Simulations in Strongly Correlated Electron Systems and Functional Nanostructures
Cummings, P. P. (CoPI), Schulthess, T. C. (PI), Alverz, G. G. (CoPI), Dagotto, E. (CoPI), Eisenbach, M. (CoPI), Kent, P. (CoPI), Maier, T. (CoPI), Stocks, M. M. (CoPI), Bernholc, J. (CoPI), Jarrell, M. (CoPI) & Landman, U. U. (CoPI)
U.S. Department of Energy
01/1/07 → …
Project: Research
Impact of Stellar structure on Core-collapse Supernovae and their Ejecta
Lentz, E. J. (PI), Mezzacappa, A. (CoPI), Hix, W. R. (CoPI) & Messer II, B. (CoPI)
National Science Foundation
09/1/17 → 08/31/19
Project: Research

Enabling Seamless Transitions from Experimental to Production HPC for Interactive Workflows
Etz, B. D., Rogers, D. M., Brim, M. J., Maheshwari, K., Leland, K., Skluzacek, T. J., Lange, J., Pelfrey, D., Webb, J., Widener, P., Adamson, R., Zimmer, C., Melesse Vergara, V. G., Shankar, M., Oral, S. & da Silva, R. F., 2026, High Performance Computing - ISC High Performance 2025 International Workshops, Revised Selected Papers. Neuwirth, S., Paul, A. K., Weinzierl, T. & Carson, E. C. (eds.). Springer Science and Business Media Deutschland GmbH, p. 363-375 13 p. (Lecture Notes in Computer Science; vol. 16091 LNCS).
Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review
Metastable-State Photoacids with Fast Reverse Reactions
Abbood, R., Khan, S. N., Liyanage, P., Wang, Z., Bykov, D., Bryantsev, V. S. & Liao, Y., Jan 2026, In: ChemPhotoChem. 10, 1, e202500223.
Research output: Contribution to journal › Article › peer-review
Mixed-precision numerics in scientific applications: survey and perspectives
Kashi, A., Lu, H., Brewer, W., Rogers, D., Matheson, M., Shankar, M. & Wang, F., Apr 2026, In: Journal of Supercomputing. 82, 5, 287.
Research output: Contribution to journal › Article › peer-review

Open Access
1 Scopus citations

CuAu binary alloy with 32 atoms - LSMS-3 data
Lupo Pasini, M. (Creator) & Eisenbach, M. (Creator), Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States), Feb 15 2021
DOI: 10.13139/OLCF/1765349
Dataset
ORNL_AISD_NiPt_108atoms
Karabin, M. (Creator), Lupo Pasini, M. (Creator) & Eisenbach, M. (Creator), Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States), May 18 2023
DOI: 10.13139/OLCF/1972726
Dataset
Machine Learning assisted optimization and parameter space exploration dataset of spin ice Hamiltonian
Samarakoon, A. M. (Creator), Tennant, A. (Creator), Batista, C. D. (Creator), Barros, K. (Creator), Li, Y. W. (Creator), Eisenbach, M. (Creator) & A, S. (Creator), Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States), Apr 29 2022
DOI: 10.13139/ORNLNCCS/1797498
Dataset

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