Field of Expertise

Computational chemistry


I am a computational chemist, and I have developed a computer program to perform accurate simulations of complex materials. This software is particularly suited to study carbon-based materials, delivering pre-experimental data with a high degree of accuracy. Using molecular modelling to find new active molecules is an established practice in drug discovery. However, its use in material science has been hampered by the bigger scale and complexity of the systems of interest. The research capability of MaterialX is specifically in material science and includes modelling multi-component systems and organic materials, surfaces and interfaces, and solutions and mixtures. Materialx's goal is to replace the guesswork in the lab bench with a rational understanding based on accurate molecular simulations.