Computational Chemistry to Tackle Complex Reactivity

Name of Supervisor: Prof Carles Bo

More information: http://www.iciq.org/research/research_group/prof-carles-bo/

Description of the project:
Although Computational Chemistry has reached a high degree of maturity, still many issues remain to be solved. New chemical reactions that seem simple hide complex mechanisms and subtle effects that challenge theoretical models. The amount of data generated by current computational studies starts to be intractable so new protocols are needed. This project aims at developing computational models to fully understand homogeneous catalysis reaction mechanisms with varying levels of complexity. It includes both the development and use of new ioChem-BD pluggins, the platform developed by our research group, and the use of multiscale atomistic models combining DFT and molecular simulations.

Preferred skills or background:
Master Degree in Chemistry, Chemical Engineering, Materials Science, or related areas, with demonstrable knowledge and practical skills of modern Computational Chemistry methods. Computer programing skills are highly desirable.