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 Invisible Engine: How Computer Simulations Revolutionize Catalyst Design

Explore how Density Functional Theory (DFT) is accelerating catalyst design for sustainable energy solutions through atomic-level simulations.

Violet Simmons
Oct 02, 2025

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