Theoretical chemistry
HRSMC research theme 3
Understanding the structure of molecules and their chemistry from first principles represents the holy grail of theoretical chemistry.
Many molecular properties can be understood directly from the electronic structure. When considering reactivity, it is in many cases necessary to also treat the dynamics of the nuclei taking part in the reaction. Activities of the theoretical chemistry groups of the HRSMC take place in both areas of research.
Participating research groups
|
Theme |
Group /University/ staff members |
|
3 |
Computational Chemistry (UvA/HIMS)Prof. dr. P.G. Bolhuis, Prof. dr. E.J. Meijer, Dr. B. Ensing, Dr. D. Dubbeldam, Dr. J. Vreede |
Theoretical Chemistry (VU/EMS)Prof. dr. F.M. Bickelhaupt, Prof. dr. L. Visscher, Prof. dr. C. Fonseca Guerra, Prof. dr. P. Gori Giorgi, Dr. O. Gritsenko, Dr. T Hamlin, Dr. K. Giesbertz |
|
Theoretical Chemistry (UL/LIC)Dr. J. Meyer |
|
Theoretical Chemistry (RU/IMM)Prof. dr. ir. G.C. Groenenboom, Dr. H.M. Cuppen |
|
Theory in Surface Chemistry and Catalysis (UL/LIC)Dr. Katharina Doblhoff-Dier |