Computer simulations based on quantum chemical methods applied to energy, renewable energy, biological and environmental related fields:
modeling basic interactions in molecular models of humic substances such as nanopores and wet regions;
the interaction between mineral surfaces and different organic compounds;
modeling of defect transport in DNA;
excited-state proton transfer;
modeling of graphene defects;
organic photovoltaic processes;
spectroscopic properties and solvent effect of natural pigments;
combustion reactions on different mineral surfaces; and
electron transfer reaction in the catalytic cycle of cytochrome P450 enzymes.
