Density functional study of the structure and water adsorption activity of an Al30O30 star-shaped alumina nanocage

Zinc-doped silicene nanoribbons under the influence of constant electric field: A DFT study

8 p | 14 | 4

Theoretical investigation of the effect of different π-spacers on the performance of dye-sensitized solar cells based on quinoline

6 p | 4 | 2

First-principles study on the structural and electronic properties of single-layer MoSi2N4

7 p | 7 | 2

Study of structural and electronic properties of graphene and some graphene derivatives based on orthorhombic unit cell by density functional theory

9 p | 5 | 1

A computational study on structure and stability of nitrogen-doped titanium clusters TinN (n = 1-10)

6 p | 33 | 1

Experimental and theoretical studies on cis-dioxomolybdenum(VI) complexes of ONN-donor thiosemicarbazone

45 p | 8 | 1

Structures and properties of VB5 −/0 clusters from density functional theory calculations

9 p | 10 | 1

Effect of backbone conformation and its defects on electronic properties and assessment of the stabilizing role of π–π interactions in aryl substituted polysilylenes studied by DFT on deca[methyl(phenyl)silylene]s

14 p | 20 | 1

DFT study of tautomerism in aklavinone

11 p | 14 | 0