Research Articles
The ORCA Quantum Chemistry Program: Decoding Nature's Molecular Mysteries
Explore ORCA, the revolutionary quantum chemistry software that enables accurate molecular simulations and computational chemistry breakthroughs.
The Hidden Harmony: How Error Cancellation Powers Quantum Chemistry
Exploring how discretization error cancellation enables accurate quantum chemistry calculations despite computational limitations.
The Digital Lab Coat: How MoSGrid is Powering a Revolution in Molecular Science
Discover how MoSGrid, a molecular simulation grid, is revolutionizing computational chemistry, biology and material science by providing supercomputing power to researchers worldwide.
Celebrating a Titan of Theoretical Chemistry: Shigeru Nagase's Festschrift
Exploring the remarkable career and scientific contributions of Professor Shigeru Nagase, a pioneer in theoretical chemistry and computational nanoscience.
The Atomic Democracy: How Scientists Finally Learned to Share Electrons Fairly
Explore how the DDEC6 computational method revolutionizes our understanding of atomic charges in materials science, providing a consistent and fair distribution of electrons.
The Invisible Revolution: How Theoretical Chemistry Is Decoding Life's Molecular Mysteries
Exploring how theoretical chemistry uses multiscale modeling and AI to reveal molecular secrets invisible to traditional experiments
Molecular Chess Masters: How Computers Are Revolutionizing the Hunt for Chemical Reactions
Exploring how Computer-Aided Construction of Chemical Kinetic Models (CACKM) is transforming chemical reaction prediction and analysis
Molecular Modeling: The Invisible Engine Powering Economic Innovation
How simulating molecules transformed science, supercharged industries, and fueled a $20 billion revolution