Research Articles
Seeing Chemical Bonds: How a Breathing Orbital Method Reveals Acetylene's Secrets
Discover how the Breathing Orbital Valence Bond method combined with Diffusion Monte Carlo provides unprecedented insight into acetylene's C-H bond dissociation.
Cracking Nature's Code: How Parallel Computing Unlocks Large-Molecule Mysteries
Explore how parallel direct SCF algorithms revolutionize quantum chemistry, enabling study of systems with tens of thousands of atoms through distributed computing.
Quantum-Chemical Insights From Interpretable Atomistic Neural Networks
Exploring how interpretable atomistic neural networks are revolutionizing quantum chemistry by providing both accurate predictions and meaningful scientific insights.
Quantum Computers and Cleaner Water: The Fight for Phosphorus
Explore how quantum chemistry is revolutionizing our understanding of phosphorus behavior in environmental systems, offering solutions to water pollution and resource scarcity.
Quantum Chemistry: Seeing Atoms Through a Digital Microscope
Explore how quantum mechanical methods revolutionize computational chemistry, enabling precise prediction of molecular behavior and accelerating scientific discovery.
Cracking Chemistry's Code: The Quest for Linear-Scaling Quantum Calculations
Exploring breakthroughs in quantum chemistry that enable ground-state energy calculations with linear dependence on atom count, revolutionizing molecular simulations.
Beyond Orbitals: How Grids Are Reshaping Quantum Chemistry
Explore how real-space numerical grid methods are revolutionizing quantum chemistry and enabling breakthroughs with quantum computing.
How Solvents Shape Molecules: A Quantum Chemistry Journey
Explore how quantum chemistry reveals how solvents dramatically alter molecular properties and behavior through computational methods like DFT and PCM.
Quantum Leap: How adenine's hidden catalytic power might have sparked life's emergence
Exploring how quantum chemistry reveals adenine's catalytic role in peptide bond formation and life's origins
Beyond the Lab Bench: How a Multitasking AI Is Revolutionizing Quantum Chemistry
Discover how DeepMoleNet's transferable multilevel attention neural network is transforming quantum chemistry through multitask learning and accurate molecular property prediction.