Cutting-Edge Theoretical Studies

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

Research Articles

Unlocking Matter's Secrets: How Density Functional Theory Powers Scientific Discovery

Explore how Density Functional Theory in TURBOMOLE enables groundbreaking scientific discoveries in chemistry, materials science, and pharmaceuticals.

Jackson Simmons
Nov 13, 2025

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 Two-Faced Molecule: How a Simple Ring Shapes Life's Building Blocks

Exploring the quantum behavior of 2-Pyrrolidinone and its implications for understanding biological structures through computational chemistry.

Allison Howard
Aug 20, 2025

Popular Articles