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 Molecular Origami: How Scientists Fold Reality from Atoms to Engines

Explore how scientists use multiscale approaches to derive force fields, from quantum calculations to macroscopic equations of state, enabling revolutionary material design.

Hannah Simmons
Aug 12, 2025

The Molecular Dance Floor: Predicting Chemistry's Moves with Force Fields

Explore how empirical force fields revolutionize chemical reaction simulations, enabling accurate predictions of molecular behavior at unprecedented scales.

Jaxon Cox
Aug 12, 2025

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