Research Articles
The Quantum Magic Behind Next-Generation Electronics
Exploring the spin-polarized properties of layered perovskites Ba₂ErNbO₆ and Ba₂TmNbO₆ through computational physics and their revolutionary applications in electronics.
Breaking the Catalyst Code: How Scaling Relations Shape Our Quest for Better Materials
Explore how density functional theory and scaling relations are revolutionizing catalyst design for cleaner energy and environmental applications.
The Molecular Dance of Cleaning Air: How Tungsten Supercharges a Pollution-Fighting Catalyst
Explore how tungsten enhances VWO catalysts for NOx reduction through quantum chemical modeling and DFT analysis in air pollution control.
Illuminating the Future: The Molecular Architects Behind Brighter, Cheaper Screens
Explore how DFT and TD-DFT computational methods are revolutionizing OLED design with thiophene and 1,3,4-oxadiazole ligands for next-generation displays.
Predicting Material Magic: Linear Regression Unlocks Chemical Secrets
Discover how linear regression is revolutionizing materials science by predicting DFT-derived energies and enthalpies of formation for metal-nonmetal compounds.
Beyond the Microscope: How Computers Decode the Secret Lives of Crystals
Explore how computational methods revolutionize our understanding of crystal structures and atomic bonding through quantum mechanics simulations.