Research Articles
When Theory Came First: How Computers Are Predicting Chemical Reality Before Labs Can
Explore how computational chemistry is predicting molecular structures and reactions before experimental verification, accelerating scientific discovery.
When Atoms Meet Qubits: The Quantum Revolution in Chemistry
Exploring the complex but fruitful relationship between molecular chemistry and quantum mechanics in celebration of the International Year of Quantum Science and Technology.
The Digital Alchemists: How Computational Chemistry is Forging Tomorrow's Materials
Explore how computational chemistry revolutionizes materials discovery through quantum mechanics, machine learning, and advanced simulations.
Nature's Blueprint: The High-Energy Dance of Manganese and Ruthenium in Water Splitting
Exploring the quantum mechanics of water-splitting catalysts through high-valent manganese and ruthenium ions, with insights from spin Hamiltonian models and hybrid DFT calculations.
The Digital Alchemist: How Computational Chemistry is Unlocking Matter's Deepest Secrets
Explore how computational chemistry uses computer simulations to reveal molecular secrets, from drug discovery to cosmic reactions.
The Invisible Dance: How Physical Chemistry Reveals Nature's Hidden Rules
Explore the fascinating world of physical chemistry and discover how it uncovers nature's hidden rules through thermodynamics, quantum mechanics, and groundbreaking experiments.
When Molecules Meet Numbers: The Mathematical Frontier of Computational Chemistry
Exploring the intersection of mathematics and computational chemistry, from quantum equations to revolutionary datasets like Open Molecules 2025.
Spooky Action at a Distance: Unraveling the Quantum Love Story
Explore the fascinating world of quantum entanglement - the bizarre phenomenon where particles remain connected across vast distances, defying classical physics.
Cracking the Color Code: How Computers Help Us See the Invisible World of Molecules
Explore how computational chemistry reveals the secrets of 2-Methoxy-1,4-Naphthoquinone through quantum modeling and spectral analysis.
The Digital Alchemist: How Math and Computers Decode the Secret Language of Molecules
Explore how theoretical chemists use mathematical and computational tools to predict molecular behavior and accelerate scientific discovery.