First principles method, g-ZnO, Electronic structures, Optical Properties, Gas adsorption
Penta-BCN, First principle method, Electronic structure, Optical properties, mechanical properties
Quinoline, Hydrodenitrogenation, Aromatic selectivity, Molybdenum carbide, Nitrogen-doped carbon
Defective g-ZnO monolayer, Density Functional Theory, Electronic structures, Magnetic properties
Bilayer CdS, first-principles theory, electronic structures, magnetism, Optical properties
Pentagonal-BCN,electronic structures, optical properties, mechanical properties
First principle method, Graphene/black phosphorene heterojunction, Electronic structure, Optical properties.
Graphene/black phosphorus, First principles method, Electronic Structures, Optical properties
First principles method, Black phosphorene, Electronic structures, Gas sensing properties
First principles method, g-ZnO/Graphene, electronic structures, optical properties
Pentagonal-BCN, electronic structures, optical properties, mechanical properties
ZnO/Graphene heterojunction, the first-principles method, electronic structure, gas adsorption