Cutting-Edge Theoretical Studies

Dive into peer-reviewed articles on DFT simulations, reaction mechanisms, and ab initio calculations shaping modern chemical science.

Research Articles

The Tiny Powerhouses: How Computer Simulations Are Revealing the Secrets of Silver-Gold Nanoalloys

Explore how computational chemistry reveals the fascinating properties of Ag₂AuN nanoalloy clusters through Density Functional Theory and their potential applications.

Amelia Ward
Nov 01, 2025

The Nano-World of CoPd Nanoalloys: How Tiny Clusters Revolutionize Technology

Explore the fascinating world of CoPd nanoalloys supported on MgO(001) and their revolutionary potential in data storage, catalysis, and medical applications.

Brooklyn Rose
Oct 31, 2025

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