Applied computational chemistry and methodology development

Our research group aims to design and investigate molecules with novel and interesting properties. In particular we are interested in boron-containing compounds and iron(II) and cobalt(II) transition metal complexes. We employ modern computational chemistry techniques, taking advantage of their well established predictive and descriptive capabilities. Our broader interests include functional materials, catalysis, energy storage and medicinal chemistry.

In parallel we also pursue research on computational methodology improvement, particularly on the inclusion of the so-called non-dynamic electron correlation. We also collaborate intensively with experimental research groups, providing fundamental insights that are experimentally unobtainable, in order to guide their experiments and to fully understand their results.