Research Articles
The Digital Alchemist: How We Test the Invisible Machines That Predict Matter
Explore how computational chemists benchmark and test the Local Density Functional method to predict molecular behavior and design new materials.
The Tiny Powerhouses: How Computer Simulations Are Revealing the Secrets of Silver-Gold Nanoalloys
Explore how computational chemistry reveals the fascinating properties of Ag₂AuN nanoalloy clusters through Density Functional Theory and their potential applications.
The Quantum Tug-of-War: How a Tiny Molecule Exposes a Flaw in Our Digital Chemistry Lab
Discover how a simple diamine cation reveals critical flaws in computational chemistry methods and how self-interaction correction provides solutions.
Neither Physics nor Chemistry: A History of Quantum Chemistry
Explore the fascinating history of quantum chemistry, a discipline that bridges physics and chemistry to explain molecular behavior at the quantum level.
Breaking the Speed Barrier: How Scientists Are Supercharging Molecular Simulations
Learn how scientists are accelerating ab initio QM/MM molecular dynamics simulations with multiple time step integration and recalibrated semi-empirical Hamiltonians.
The Molecule's Whisper: Decoding Carbon's Secret Language with Computer Power
Explore how computational chemistry is revolutionizing the prediction of carbon-13 chemical shifts in methyl derivatives of cyclohexanols
The Digital Explosion: How Computers Decode Potassium's Wild Dance with Water
Explore how computational chemistry reveals the quantum dance of potassium in water through theoretical calculations and molecular dynamics simulations.
The Molecular Sponge: How Tiny Cages Could Revolutionize Medicine
Exploring how Metal-Organic Frameworks (MOFs) and computational chemistry are revolutionizing drug delivery through precise molecular interactions.
The Hidden World of Molecular Isomers: How Tiny Atomic Shifts Create Powerful Medicines
Explore how theoretical studies on pyrido isomers' electronic and thermodynamic properties are revolutionizing drug design and materials science.
The Atomic Tug-of-War: How Attraction and Repulsion Build Our World
Explore the fundamental forces of chemical bonding through computational chemistry simulations. Learn how attraction and repulsion create the molecular world around us.