Research Articles
The Resonance Revolution: How Pauling and Wheland Translated Quantum Mechanics for Chemists
Explore how Linus Pauling and George Wheland bridged quantum mechanics and chemistry through resonance theory, revolutionizing molecular understanding.
The AI Revolution in Atomistic Simulation: How Machine Learning is Redefining Quantum Chemistry
Explore how machine learning is transforming quantum chemistry through accurate and efficient atomistic models with transferable accuracy.
Decoding the Chemical Fingerprints of the Cosmos: A Quantum Deep Dive
Explore how quantum chemistry helps astronomers detect complex molecules in space through rovibrational spectroscopy.
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.
Unlocking Nature's Colors: The Quantum Secrets of Porphyrins
Explore the quantum secrets of porphyrins - the remarkable molecules behind chlorophyll, heme, and nature's vibrant colors through computational chemistry.
The Secret Life of Molecules: How Quantum Chemistry Unlocks PCB Mysteries
Discover how quantum chemical descriptors and PLS analysis revolutionize prediction of PCB logKOW values for environmental science.
Quantum Dance: How Frontier Molecular Orbitals Rule Our Chemical World
Exploring Frontier Molecular Orbital theory, its applications in chemistry, and recent breakthroughs in single-atom catalysts and electron correlation.
The Invisible Push: Mapping How Light Bends Around Atoms
Discover how scientists use a molecule's electron cloud to predict its behavior through distributed atomic polarizabilities.
Unveiling the Hidden Half of Molecules: How QM-symex Illuminates Quantum Universe
Explore QM-symex, a groundbreaking database providing excited state information for 173,000 molecules, revolutionizing quantum chemistry and materials discovery.
The Silent Revolution: How AI and Quantum Chemistry Are Reinventing Molecular Discovery
Exploring how AI and quantum chemistry are transforming molecular discovery through in silico experiments, from quantum foundations to cutting-edge applications in drug design.