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


Group /University/ staff members


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 urface Chemistry and Catalysis (UL/LIC)

Dr. Katharina Doblhoff-Dier


Biomolecular Simulation and Modeling (VU, EMS)

Dr. D.P. Geerke

Published by  Holland Research School of Molecular Chemistry

20 June 2019