Welcome to the Poblador-Bahamonde Lab of Computational Chemistry

The focus of our group is to reach an in-depth theoretical understanding of regio- and enantion-selective processes. An additional interest is directed to the non-innocent role of the reaction conditions (excess of key reactifs or use of Lewis acids) and solvation. For this, we perform very powerful calculations which include the description of the global system, solvent (implicitly and explicitly) and weak interactions.

Our final goal is to complement and rationalize empirical data confirming a behaviour that will help to predict the outcomes on future experiments, with the aim of the proposal of new powerful catalysts in a rational fashion that will be further tested on collaboration with experimental groups.


Latest Publications


  1. Synthesis, characterization, catalytic and biological application of half-sandwich ruthenium complexes bearing hemilabile (κ2-C,S )-thioether-functionalised NHC ligands
    W. Chen, J. Egly, A.I. Poblador-Bahamonde, A. Maisse-Francois, S. Bellemin-Laponnaz, T. Achard
    Dalton Trans., in press
  1. Fluorescent Flipper Probes: Comprehensive Twist Coverage
    K. Strakova, A.I. Poblador-Bahamonde, N. Sakai, S. Matile
    Chem. Eur. J. 2019, 25, 14935-14942
  1. Stereochemical significance of O to N atom interchanges within cationic helicenes: experimental and computational evidence of near racemization to remarkable enantiospecificity
    G.M. Labrador, C. Besnard, T. Bürgi, A.I. Poblador-Bahamonde, J. Bosson, J. Lacour
    Chem. Sci. 2019, 10, 7059-7067