The Laboratory conducts quantum chemistry calculations and molecular dynamics simulations.
We perform supercomputer modelling at the molecular level, studying electrical conductivity of molten salts and ionic liquids, and petroleum refining mechanisms with low-temperature catalysts.
Quantum Chemistry Calculations, Molecular Simulations
- Clean technology
- Energy (renewable and fossil)
Specialized labs and equipment
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Specialized lab |
Equipment |
Function |
|---|---|---|
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Laboratory for Computational Discovery |
2010 Ciaratech Shared-memory Supercomputer |
72 CPU cores and 144 Gb RAM of shared memory* |
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2010 Ciaratech Supercomputer Cluster |
420 CPU cores (12 per node) and 24 Gb RAM per node of distributed memory* * Access to Compute Canada’s HPC resources |
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Gaussian09 |
Computational chemistry software |
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VASP5 |
Molecular simulation software |
|
|
MOLPRO2008 |
Computational chemistry software |
Additional information
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Title |
URL |
|---|---|
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Laboratory of Computational Discovery |
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Lab promotional video |