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 Symphony of Molecules: How to Judge a 'Perfect' Vibration

Explore how scientists use vibrational spectroscopy and a new intuitive quality measure to analyze molecular vibrations with computational chemistry.

Brooklyn Rose
Oct 18, 2025

The Molecule Detective: Celebrating the Man Who Snared the Unseeable

A scientific tribute to Shigeru Nagase, the theoretical chemist who solved the mysteries of fleeting molecules through computational chemistry and predictive modeling.

Samuel Rivera
Oct 04, 2025

When Achiral Molecules Put on a New Face: The World of Chiral Derivatives

Exploring how achiral molecules transform into chiral derivatives, rewriting molecular identity rules and impacting pharmaceuticals and materials science.

Victoria Phillips
Oct 03, 2025

Molecules in Motion: The Invisible Physics Behind Organic Chemistry

Explore the fascinating world of physical organic chemistry, where physics meets molecular behavior, reaction mechanisms, and modern applications in AI and sustainable chemistry.

Violet Simmons
Aug 23, 2025

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