HIGH PERFORMANCE COMPUTING/ QUANTUM MECHANICAL SIMULATIONS

SYSTEM
• Servers (x7)
• Main storage unit (12x960 GTB & 12x1.2 TB)
 

QM SIMULATION CODES
• 5 x BIOVIA MS Academic Standard
• 5 x BIOVIA MS Academic Standard Quantum
• 1 x BIOVIA MS Academic
• Standard Classical & Mesoscale
• MATLAB & FLUENT 

SIMULATION EXAMPLES
• Quantum mechanical simulation studies of adsorption/co-adsorption and reaction(s) on the active sites (and/or potential active surface sites) of the tested/developed/used catalysts either designed, developed and tested by our lab or mentioned in the literature
• Derivation/validation of mechanistic kinetic expressions
• Mathematical/CFD modelling and simulation of reactors