Office of Science

Molecular Science Computing

MSC Announcements

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The Molecular Science Computing (MSC) capability supports EMSL's flagship computing resources including:

EMSL Supercomputer

The MSC provides an integrated production computing environment. EMSL links to external facilities within the Department of Energy, collaborating universities and industry. EMSL supports a wide range of computational activities in environmental molecular research, including benchmark calculations on small molecules, reliable calculations on large molecules and solids, simulations of large biomolecules, large data bioinformatics computations, aerosol climate modeling, and reactive chemical transport modeling.

EMSL employs a forward-looking strategy to maintain leading-edge supercomputing capabilities and encourages users to combine computational and state-of-the-art experimental tools, providing a cross-disciplinary environment to further research.

  1. Syngas Conversion to Gasoline-Range Hydrocarbons over Pd/ZnO/Al2O3 and ZSM-5 Composite Catalyst System.
  2. Elucidating graphene - Ionic Liquid interfacial region: a combined experimental and computational study.
  3. Uncertainty analysis of multi-rate kinetics of uranium desorption from sediments.
  4. 1H, 13C, and 15N backbone and side chain resonance assignments of thermophilic Geobacillus kaustophilus cyclophilin-A.
  5. Energetics of Defects on Graphene through Fluorination.
  1. Iron-bearing minerals in sediments naturally reduce contaminant levels (Lack of iron)
  2. Parallel in time algorithms enable simulation of long-lasting chemical processes (Just in time)
  3. Predictive models of environmental reaction kinetics made more accurate, scalable (Scaled up)
  4. Scientists gain first quantitative insights into electron transfer from minerals to microbes (Tunable transfer)
  5. EMSL’s Chinook provides a new angle for validating pore-scale flow simulations (Go with the flow)

Molecular Science Computing Capabilities Available at EMSL

To help with proposal planning, icons in the table below indicate instrument availability:

  • 10 hours a day, 5 days a week
  • 24 hours a day, 7 days a week
Instrument Contact
Baxter, Doug
Cowley, Dave
Wright, Ryan
Computing Interim Capability Lead (HPC Operations): Doug Baxter | , 509-371-6529