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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 Energy & Sustainability)

Prof. dr. G.J. Kroes, Dr. J. Meyer, Prof. dr. C. Fonseca Guerra (extraordinary professor)


Theory in surface science and electrochemistry  (UL/LIC)

Dr. Katharina Doblhoff-Dier


Theoretical Chemistry (RU/IMM)

Prof. dr. ir. G.C. Groenenboom, Dr. H.M. Cuppen, Prof. dr. F.M. Bickelhaupt (extraordinary professor)


Biomolecular Simulation and Modeling (VU, EMS)

Dr. D.P. Geerke