Electronic and transport properties of 2D materials
Computational search for 2D inorganic materials and vdW heterostructures
Electronic properties of framework materials
Tuning electronic and transport properties of 2D materials
Electrochemical energy conversion in 2D materials
Catalytic activity toward oxygen and hydrogen evolution reactions (OER and HER)
Catalytic activity toward carbon dioxide and nitrogen reduction reactions (CO2RR and NRR)
Intercalation of alkali metals into 2D materials
Interaction of electrons and ions with 2D materials
Defect engineering using ion beam irradiation
Ion beam mediated doping in 2D materials
Nanopatterning in 2D materials
NEGF+DFTB code
Transport calculations in ADF software from Scientific Computing & Modeling (SCM)
Tight-binding code
Efficient quantum simulations of metals within the Γ-Point approximation