Computational Chemistry Solutions


Our Services

1 - Computational chemistry models and Python scripting to help provide insight into a range of atomic and molecular systems via the design of workflows and prediction of their general properties, including:

  • Thermodynamic properties (heat of formation, enthalpy, entropy, equilibrium constant)
  • Kinetic properties (reaction rate, transition-state structure, atomic mobility, diffusion coefficient)
  • Ground- and excited-state geometries and general properties (e.g. dipole moment, molecular orbitals, electron densities)
  • Packing modes, interactions and structures
  • Absorption, emission and vibrational spectra
  • NMR chemical shifts

2 - Deep Learning / Machine Learning models to predict properties and optimize processes.

3 - Deep Learning / Machine Learning training via hands-on courses delivered personally or online.

Please contact us for further information!