Molecular Energetics Group

Polymorphism in molecular organic solids with emphasis on (i) the crystallization of different organic polymorphs, solvates, and co-crystals; (ii) the outline of their thermodynamic stability domains; (iii) the investigation of the kinetic barriers for transformation; and (iv) for materials with pharmaceutical interest, their evaluation in terms of tabletting and dissolution in model physiological media (in collaboration with the groups of Professors Hermínio Diogo at IST and Dr. Franziska Emmerling at BAM, Berlin).

The development of an intermolecular potential model for the rationalization and prediction of volumetric and energetic properties of organic compounds, e.g., active pharmaceutical compounds (API's), based on molecular dynamics and quantum chemical calculations and on measurements of enthalpies of vaporization/sublimation by Calvet-drop calorimetry and by the Knudsen effusion method.

Study of the nature and energetics of vaporization of protic and aprotic ionic liquids by using Fourier transform ion cyclotron resonance mass spectrometry, calorimetric methods (mainly combustion and Calvet-drop calorimetry), and molecular dynamics simulations (in collaboration with the groups of Professors Luis Paulo Rebelo at ITQB and José Nuno Lopes at IST).

Energetics of free radicals in solution, using time-resolved photoacoustic calorimetry: determination of selected bond dissociation enthalpies (BDEs) in solution and comparison with analogous gas-phase data, leading to solvation enthalpies of free radicals.

Energetics of free radicals in the gas phase, using time-resolved photoacoustic calorimetry and quantum chemistry methodologies.

Development of a cluster-based approach to predict reliable values of solvation enthalpies (e.g. of free radicals), using computational chemistry methodologies (in collaboration with Professor Benedito Costa Cabral group).

Development of methods for estimating standard enthalpies of formation of organic compounds.