Research Articles
Decoding Nature's Blueprint: The Power of Density Functional Theory in TURBOMOLE
Explore how Density Functional Theory in TURBOMOLE revolutionizes computational chemistry and materials science through accurate quantum calculations.
Electrons in Motion: How Machine Learning is Revolutionizing Redox Chemistry
Explore how machine learning potentials are transforming our ability to simulate redox reactions in solution, enabling breakthroughs in battery technology and biochemistry.
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.
Deep Learning and Computational Chemistry: A Quiet Revolution
How deep learning is fundamentally reshaping computational chemistry, accelerating molecular property prediction from years to days while achieving unprecedented accuracy.
Quantum Machine Learning: Teaching Quantum Computers to Revolutionize Chemistry and Physics
Explore how quantum machine learning is transforming computational chemistry and physics through quantum advantage in molecular simulation and materials discovery.
The Hidden Personalities of a Common Molecule: Unraveling Nitric Acid's Isomers
Discover the fascinating world of nitric acid isomers through computational chemistry and their potential applications in nitrogen fixation and methane activation.
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.
Seeing the Unseeable: How Ab Initio Molecular Dynamics Reveals Nature's Hidden Dance
Explore how ab initio molecular dynamics simulations provide unprecedented insights into molecular behavior using quantum mechanics principles.
MOLWORKS+G: How Grid Computing is Revolutionizing Molecular Design
Discover how MOLWORKS+G uses grid computing to accelerate molecular design for drugs, materials, and clean energy solutions.
The Invisible Dance of Metals: How Computers Simulate Nature's Architects
Exploring the challenges and advancements in computational modeling of metal ions in molecular simulations.