Cutting-Edge Theoretical Studies

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

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The Hidden Architecture of Matter: How Molecular Mechanics Reveals Nature's Blueprints

Explore the fascinating world of molecular mechanics, from force fields to machine learning breakthroughs like OMol25 and Grappa, revolutionizing how we understand molecular behavior.

Lucy Sanders
Aug 23, 2025

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