Research Articles
The Invisible Revolution: How Subnanometric Catalysts Are Transforming Chemistry
Explore how subnanometric metal catalysts and Density Functional Theory are revolutionizing chemistry with unprecedented efficiency and sustainability.
The Invisible Dance: How Computers Decode Molecules on Metal Surfaces
Explore how computational models like DFT+vdW(surf) are revolutionizing our understanding of molecular adsorption on metal surfaces and enabling new material designs.
Forging a Greener Future: The Super-Efficient Catalysts Hiding in Plain Sight
Discover how PtBi and PtPb intermetallic compounds are revolutionizing clean energy through advanced computational design and superior electrocatalytic properties.
The Digital Alchemist: Forging New Materials Inside a Supercomputer
How scientists are using quantum mechanics and VASP simulations to design new materials atom by atom in supercomputers.
Decoding the Dance of Atoms: How Computer Simulations Revolutionize Metal Oxide Catalysts
Exploring how computer simulations revolutionize our understanding of metal oxide catalysts through quantum mechanics and multiscale modeling.
The Electron Simplifier: How Walter Kohn Revolutionized Materials Science
How Walter Kohn's density-functional theory transformed quantum complexity into computational elegance and revolutionized materials science.