Cutting-Edge Theoretical Studies

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

Research Articles

Seeing the Unseeable: How Video Demonstrations Reveal the Hidden World of Benzene Reactions

Discover how computational chemistry and video demonstrations are revolutionizing our understanding of benzene derivative reactions through optimized intermediate structures.

Aubrey Brooks
Aug 23, 2025

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

Beyond the Blurry Lens: Sharpening Our View of the Chemical World

Discover how the Extended LDA+U+V approach is revolutionizing computational chemistry by providing accurate predictions for covalently bonded systems like silicon and gallium arsenide.

Aiden Kelly
Aug 22, 2025

The Digital Alchemists: How Information Science is Revolutionizing Chemical Discovery

Exploring how computational chemistry, cheminformatics, and AI are transforming chemical research and discovery.

Lucas Price
Aug 09, 2025

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