Regina Computational Chemistry Research Laboratory

University of Regina, Regina, Saskatchewan
What the facility does

The Laboratory conducts quantum chemistry calculations and molecular dynamics simulations.

Area(s) of Expertise

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.

Research Services

Quantum Chemistry Calculations, Molecular Simulations

Sectors of Application
  • Clean technology
  • Energy (renewable and fossil)

Name of specialized lab

Name of equipment

Description of function

Laboratory for Computational Discovery

2010 Ciaratech Shared-memory Supercomputer

72 CPU cores and 144 Gb RAM of shared memory*

 

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

 

Gaussian09

Computational chemistry software

 

VASP5

Molecular simulation software

 

MOLPRO2008

Computational chemistry software

Title

URL

Laboratory of Computational Discovery

http://www.lcd.uregina.ca/

Lab promotional video

http://www.youtube.com/watch?v=W3mMf6X3iOs