Cutting-Edge Theoretical Studies

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

Research Articles

Nature's Blueprint: The High-Energy Dance of Manganese and Ruthenium in Water Splitting

Exploring the quantum mechanics of water-splitting catalysts through high-valent manganese and ruthenium ions, with insights from spin Hamiltonian models and hybrid DFT calculations.

Nathan Hughes
Oct 31, 2025

Popular Articles