Research Articles
Breaking the Time Barrier: The Quest to Simulate Nature in Quantum Detail
Explore how strong scaling in molecular dynamics simulations is revolutionizing our ability to observe atomic processes with quantum accuracy.
Voyages in Molecular Space: Vincenzo Aquilanti's Exploration of Chemical Worlds
Explore the scientific journey of Vincenzo Aquilanti, his pioneering work in molecular dynamics, and his contributions to understanding quantum chemical processes.
Towards Exact Molecular Dynamics Simulations with Machine-Learned Force Fields
Exploring how machine-learned force fields are revolutionizing molecular dynamics simulations by bridging the gap between accuracy and computational efficiency.
Beyond the Freeze-Frame: How Scientists Are Capturing Molecules in Motion
Discover how scientists are breaking the adiabatic approximation to capture molecular motion in unprecedented detail using machine learning and advanced simulations.
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.
Towards Exact Molecular Dynamics Simulations with Invariant Machine-Learned Models
Exploring how invariant machine-learned models are revolutionizing molecular dynamics simulations, providing unprecedented accuracy in atomic-level modeling.
The Ultimate Molecular Movie: How Computers Capture Chemistry in Action
Explore how Molecular Dynamics simulations reveal the dynamic world of molecules, from enzyme catalysis to drug design through computational chemistry.
When Molecules Come to Life: How Computer Simulations are Unlocking Chemical Secrets
Explore how reactive molecular dynamics simulations combined with machine learning are revolutionizing our understanding of chemical reactions at the atomic level.