Computing Research Projects
Computationally Intensive Research Projects
EMSL's Computationally Intensive Research projects focus on environmental molecular science basic and applied research areas that address the environmental problems and research needs facing the U.S. Department of Energy (DOE) and the nation.
- Nucleation, Growth and Evaporation Rates of Aerosols
- Hydrogen Bonding In Inhomogeneous Environments
- Absorption and Emission of Radiation in Materials
- Computational Design of Catalysts: The Control of Chemical Transformation to Minimize the Environmental Impact of Chemical Processes
- Computational Study of Protein-Protein Interaction Dynamics at Single Molecule Level
- Accurate ab initio Determinations of Thermochemistry of Novel Molecular Radicals, Cations and Neutrals of Relevance to Combustion, Environmental, and Atmospheric Chemistry
- Capture and Reduction of Metal Ions out of the Environment by Biomolecular Systems
- Computational Chemical Dynamics of Complex Systems
- Correlation of Structure and Function of Zinc Metalloproteins Via a Combined NMR/Molecular Theory Approach
- Advanced Peta-Scale Molecular Dynamics Simulations
- Complex Enzymatic Reactions
- Interfaces and Interactions: Non-ideal Behavior of Biological Molecules
- Molecular Computational Studies in Geochemistry and Environmental Chemistry
- Reliable Electronic Structure Prediction of Molecular Properties
- First Principles Multiscale Analysis of Biochemical Processes: Signal Transduction and Spectroscopic Analysis of Local Structure-Folding Relations in Membrane Proteins
- Scaling Up for Large Metagenomic Computations with ScalaBLAST
- Nanostructure Formation, Aggregation, and Reactivity
- Enabling Quantitatively Predictive Understanding of Multifluid Flow and Multicomponent Biogeochemical Reactive Transport in Complex, Subsurface Systems
- Structure and Recognition in Microbial Membranes, Proteins, and DNA
- New Theoretical Developments and Computational Studies of Complex Processes in Environmental Chemistry, Waste Containment, and Biochemistry
- Reliable Relativistic Quantum Chemistry Calculations for Molecules with Heavy Elements
- Computational Design of Materials for Hydrogen Storage
- Bioinformatics Tools to Define the Proteomic State of the Cell
INCITE Projects
Access to EMSL's computing resources can awarded through DOE's Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program.
