First Principles Roadmap to Topological Insulators for Quantum Computing Applications
Topological insulators, like regular insulators, have a bulk band gap but also have shielded conducting states on their surface. The creation of topologically protected conducting...
Protein Tyrosine Phosphatase 1B (PTP1B) and α-Glucosidase (3W37) Inhibitors from Tetradium ruticarpum: In vitro and In silico Study
Natural compounds found in Tetradium ruticarpum have been reported to be efficient inhibitors of diabetes-related enzymes. This study assessed the inhibitory effects of isolated compounds...
Study on the Effect of Partial Ti Substitution at Zn Sites on the Structural, Electronic, and Magnetic Properties of Zn3P2
We studied the structural, electrical, and magnetic characteristics of the Ti-substituted Zn3P2 molecule using ab-initio calculations based on density functional theory. The study considers one/two...
Single Excited Molecular Orbitals’ Contribution in Uv-Vis Absorption of Dichloride-bis(5,7-dichloroquinolin-8-olato)tin(IV): A Recent Study
The absorption spectrum of dichloride-bis(5,7-dichloroquinolin-8-olato)tin(IV) with the chemical formula Q2SnCl2 is computed and compared to experimental data using first-principles methodologies. The energy correction terms for...
Studies on the Photovoltaic Property of the Triphenylamine Organic Dye Using Density Functional Theory
In this study, the photovoltaic property of the triphenylamine organic dye was investigated using density functional theory. The triphenylamine organic dye can be classified into...
An Overview of the First Principles DFT Exploration of Various Properties of the Individual Layers of Perovskite Solar Cells
Perovskite solar cells have become the key to future improvements in photovoltaics due to their rapid growth in efficiency, and their attributes are of significant...