Cutting-Edge Theoretical Studies

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

Research Articles

Quantum Detectives: How Scientists Decode the Secret Language of Molecules

Explore how computational chemists unravel molecular mysteries through theoretical investigation of vibronic, spin-orbit, and hyperfine interactions in polyatomic molecules.

Aurora Long
Aug 23, 2025

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