Simulating electronic transport using QM/MM and adaptive Monte Carlo methods: appl...
Development of electronic and structural biomolecular models for pharmaceutical an...
Redox state and pH influence on the molecular and electronic structure of proteins...
Ab initio simulations of electronic transport in disordered nanostructures
Bond rupture and energy GAP engineering of graphene layers epitaxially grown on si...
Modeling and simulations of porous inorganic nanotubes functionalization