Research Articles
When Theory Came First: How Computers Are Predicting Chemical Reality
Explore how computational chemistry has become an indispensable guide for experiments, from creating new drugs to designing materials for sustainable energy.
Molecular Matchmaking: How Computers are Designing the Future of Materials
Exploring how multi-layer meta-metaworkflows and the MoSGrid Science Gateway are revolutionizing our understanding of solvent effects in transition metal systems.
The Silent Revolution: Making Computational Chemistry Sustainable
Exploring sustainable computational chemistry software development and integration for environmentally conscious scientific research
Breaking the Quantum Code: How Scientists Are Achieving Near-Perfect Chemical Accuracy
Discover how scalable ab initio methods are achieving near-chemical accuracy in computational chemistry, revolutionizing drug design and materials science.
The Unseen Revolution: How a 1970s Project Transformed Chemistry Forever
Explore how the National Resource for Computation in Chemistry (NRCC) revolutionized chemical research through computational power in the 1970s.
Beyond the Approximation: The All-Electron Quest for Heavy Elements
Exploring the revolutionary approach of all-electron basis sets in computational chemistry for heavy elements like gold, lead, and uranium.
From Alchemy to AI: How Computational Chemistry is Revolutionizing Discovery
Explore how computational chemistry is transforming drug discovery and materials science through AI-powered simulations and quantum calculations.
The Digital Alchemist: How Computers are Revolutionizing the Creation of New Molecules
Explore how computational modeling is transforming organometallic chemistry, enabling scientists to design catalysts and predict reactions through digital simulations.
When Computers Learned Chemistry: The 2013 Nobel Prize That Digitalized Test Tubes
Explore how the 2013 Nobel Prize in Chemistry revolutionized chemical research through computational modeling and multiscale simulations.
Beyond the Lab Bench: How Computational Chemistry is Decoding Nature's Blueprints
Explore how computational chemistry uses computer simulations and AI to predict molecular behavior and accelerate scientific discovery.