Cutting-Edge Theoretical Studies

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

Research Articles

Molecular Blueprints: Predicting a Molecule's Heat with Math

Explore how chemical graph theory and topological indices help predict molecular heat of formation through mathematical modeling.

Isabella Reed
Nov 14, 2025

The Hidden Mathematics of Silicate and Oxide Networks

Explore how graph theory and Revan topological indices are revolutionizing our understanding of silicate and oxide networks, enabling new material discoveries.

Aurora Long
Oct 31, 2025

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