Research Articles
When Equations Meet Elements: The Mathematical Revolution Reshaping Chemistry
Explore how mathematics is solving chemistry's most complex challenges through machine learning, quantum calculations, and massive datasets like OMol25.
The Digital Alchemist: How AI and Big Data Are Forging the Future of Materials
Explore how data-driven computational chemistry and cheminformatics are revolutionizing materials discovery through AI and big data analytics.
Unveiling a Tiny Molecule's Secrets: How Computers Decode Nature's Blueprints
Explore how computational chemistry reveals the secrets of 2-methoxy-1,4-naphthoquinone (MNQ), a potent compound from garden plants with remarkable biological activities.
The Digital Lab: How Computer Simulations Unlock the Secrets of Medicinal Molecules
Discover how computational chemistry reveals the electronic and thermodynamic properties of pyrido pyrimidine isomers for pharmaceutical development.
The Digital Alchemist: How Computational Chemistry is Revolutionizing Molecular Design
Explore how computational chemistry combines quantum mechanics and AI to transform molecular design, drug discovery, and materials science.
Beyond Test Tubes: How Computational Chemistry is Revolutionizing Undergraduate Science
Exploring how computational chemistry is transforming undergraduate education by providing powerful tools to visualize and understand molecular behavior.
Unlocking Molecular Mysteries: How a Global Supercomputer Supercharges Chemistry
Explore how scientists harness the EGI distributed computing infrastructure to accelerate computational chemistry applications like GROMACS, Quantum ESPRESSO, and ORCA.