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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

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 Energy & Sustainability)

 Prof. dr. G.J. Kroes, Dr. Jörg MeyerProf. 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