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 Digital Lab: How Computational Chemistry Revolutionized Science and Won the 2013 Nobel Prize

Explore how Martin Karplus, Michael Levitt, and Arieh Warshel revolutionized chemistry with computational methods, earning the 2013 Nobel Prize through their groundbreaking QM/MM approach.

Nathan Hughes
Oct 26, 2025

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