Frontiers in chemistry : new theoretical methods

Responsabe : Dr. Olivier Parisel

Different innovating theories will be developed from the angström/attosecond scale to the macroscopic scale in relationship with the experimental parts considered in the project:

• Study of electron dynamics during a chemical reaction, tools dedicated to attochemical processes will be built-up
• Investigation in new directions in Quantum Chemistry and Development of new quantum mechanical interpretative techniques
• Development of different scale molecular dynamics methodologies (from ab initio to dedicated force fields)
• At a larger scale, work will be dedicated to the development of approaches allowing the proper upscaling from atomic to nano—or mesoscopic—scales