top of page
Home: Welcome
The TheoCheM Group

We are an international and diverse team of computational and theoretical chemists. Our passion is developing powerful chemical theories and methods that enable the prediction and rational design of target molecules, nanostructures, and materials as well as new, more efficient chemical processes toward these compounds, based on quantum mechanics and computer simulations. We cover in essence all areas of molecular and surface chemistry, ranging from elementary physical chemistry, via organic and inorganic chemistry, to biological and medicinal chemistry.

TCA_logo_color.png
Solutions through Computational Chemistry
Learn how to create smart, faster, and more sustainable solutions using state-of-the-art computational chemistry methods and rational design
Calendar icon_edited_edited.png
24–28 March 2025
Amsterdam
Chemical theories
and methods
we have developed

Check out our Team Profile in Angewandte Chemie

ASM.png

Activation strain model [123]

KSMO.png

Quantitative Kohn-Sham MO theory & the (open-shell) energy decomposition analysis [45]

VDD.png

Voronoi Deformation Density (VDD) charge density analysis [67]

Software codes we have contributed to

Check out our Github page

GitHub.png
SCM
pyfrag2019_med_hr.png
We are part of
the Department of Chemistry and Pharmaceutical Sciences
VU_logo_RGB-01.png

Read more about VU Theoretical Chemistry

Cover Highlights
bottom of page