Computational Services

Prediction of catalytic activity under real reactive condition

We use multiscale modelling to understand and predict reaction mechanism, and to help link these insights at fundamental level to the measured activities in real operating conditions. We help our customers power their ideas while sitting at the desk, refine their choices before going to the lab, and conduct smart experiments with high success!

Check out the services we offer to give atomistic insights into your catalytic system:

  • Quantum chemical modelling of reaction mechanism for hetero- and homogeneously catalyzed (electro)(bio)chemical processes.
  • ab intio molecular dynamics of catalysis under solvated conditions at finite temperature.

Bring insight into your laboratory practice!

Connect atomistic insights to the measured activity in the lab.

We offer multiscale modelling simulations to predict the activity descriptor you measure in the lab, such as the rate of gas evolution or turnover frequency.