Contract Research

Molecular Modelling has become an indispensable tool for almost all areas of industrial chemical research from lead finding, to process optimisation and quality issues. It is particularly useful and advantageous at the very start of any research program. Cost and time expensive lab work (labor, equipment, chemicals) can be minimised to 10% compared to a classical approach.

Buijs Advice & Consultancy BV is the preferred contract research partner for:

  1. Transformation of actual industrial problems into an effective and efficient Molecular Modelling approach.

  2. Implementation of the Molecular Modelling results into real cost saving process changes, using limited experimental verification and calibration, or plant experiments.

  3. Training of employees in the general use of Molecular Modelling software, and next focusing on solving specific chemical process problems.

Over the years Wim Buijs has been involved in solving a wide variety of industrial problems, from start to implementation.

A limited list of examples gives an impression on the applicability of Molecular Modelling in industrial chemistry.

Environmental Technologies

Resin model CO2 capture

CO2 capture and utilisation is a necessity to fight climate change, and the development of Direct Air Capture of CO2 technology is emerging. The publications listed (1-3) provide a detailed insight in the various steps of DAC CO2 process development applying Molecular Modelling. This technology is interesting too for the cultivation of flowers or vegetables in greenhouses, and air conditioning in an office environment.

Basic 2-step process outline

Quality Research

Hydrated nickel(II)sulphates are widely used in various industrial processes like nickel plating. Crystallisation is an indispensable step in the final purification process however it was observed that Mg-impurities could not be removed. Molecular Modelling provided conclusive evidence.  Molecular Modelling often can be used to select and optimise purification technologies (unit operations) like distillation, extraction, crystallisation and sorption technologies.

Crystal structure Ni(II)SO4(H2O)7

Oil & Gas Industry

Oil & Gas Industry: Iron Sulphide Scale

Iron sulphide scale costs are ~1.4 billion US$ annually. Molecular Modelling (5) showed lead optimisation steps towards a commercially viable and environmentally friendly scale removal process, experimentally validated later.


Contact Contact Wim Buijs about the various options, availability and quotes for contract research.

Buijs Advice & Consultancy is also the Dutch Sales Partner for Wavefunction Inc., the worldwide supplier of Molecular Modelling Software. For an overview of the latest software, including free trials, and pricing, contact Wim Buijs or go to


  1. Ind. Eng. Chem. Res. 2017, 56, 12297-12304.
  2. Ind. Eng. Chem. Res. 2019, 58, 14705−14708.
  3. Ind. Eng. Chem. Res. 2019, 58, 17760−17767.
  4. Chemical Engineering Science 2015, 121, 77–86.
  5. Ind. Eng. Chem. Res. 2018, 57, 10095−10104.