Cutting-Edge Theoretical Studies

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

Research Articles

How a Box of Billiard Balls Revolutionized Science: The Story of Berni Alder

Discover how Berni Alder pioneered molecular dynamics and established computer simulation as the third pillar of scientific discovery.

Hannah Simmons
Oct 03, 2025

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