Weak chemical interactions are the driving force for self-assembly in biological and supramolecular systems. The research in my group focusses on understanding these weak chemical interactions with Kohn-Sham MO theory and implement design principles from our computations. Our analyses of cooperativity, π assistance, and substituent effects in Watson-Crick base pairs, DNA mismatches and quadruplexes have provided groundbreaking new insights in the nature of the hydrogen bond and supramolecular aggregation. Furthermore, my group is committed to understanding the role of metal ions in self-assembly processes. The development and the implementation of chemical analysis methods to understand the nature of hydrogen bonding and chemical bonding in general are also part of my research program.

News and Information:

Today, on 23 March 2021, we celebrate the launch of the new TheoChem website. From now on, this is the official website for all information about our team working on Molecular Theoretical Chemistry. 

• Our review on hydrogen bonding is online wit cover

• Work by Stephanie in JACS. Well done!

• Well done Nicolai. Cover and coverprofile in ChemistryOpen. 

• My comment on covalency in hydrogen bonds in Chemistry World.

• Our work on Hbonds in C&EN and ACS Central ScienceThe Art of the Chemical Bond

• Excellent and motivated master students are welcome to apply for an internship.   International students may qualify for joining the group through the VU Fellowship or Erasmus programs.

  © C. Fonseca Guerra 2014