As a computational chemist, I employ ab initio molecular modelling techniques to address chemical problems at the interfaces between inorganic materials and (bio)organic molecules.Recognising the limitations of simulation as an end in itself, I collaborate closely with experimental groups to provide an interpretation of phenomena at the surface/molecule interface through an atomistic perspective.My research interests lie in systems and properties, all of which are underpinned by the interactions between molecules and surfaces. The following are of particular relevance: i) adsorption on metal oxide surfaces; ii) catalysis by microporous materials; iii) drug interaction/diffusion by amorphous/mesoporous silica-based materials; iv) ceramic biomaterials and their interaction with (bio)organic matter; v) prebiotic chemistry on mineral surfaces; vi) modeling of interstellar grains. In more detail, the following contributions have been made: (i) the development of a method to predict the structures and energies of molecular crystals and molecules at surfaces, with accurate assessment of the contribution of dispersive interactions (London); (ii) the definition of realistic, yet computable, models of amorphous and mesoporous silica; (iii) the elucidation of the interaction of hydroxyapatite, a basic ceramic biomaterial of bone and teeth, with amino acids and peptides; (iv) understand molecular interactions at hydroxylated crystalline silica surfaces; (v) study the role of aluminosilicates and amorphous silica in catalyzing peptide bond formation in the prebiotic domain; (vi) model realistic interstellar ice grains; (vii) to understand the mechanism of formation of complex organic molecules at interstellar grain surfaces in an astrochemical context.