Research Articles
The Self-Healing Crystal: How Shock Waves Can Mend a Broken Material
Discover how scientists are using shock waves and shear deformation to make materials heal themselves. A breakthrough in molecular dynamics simulation.
The Invisible Sieve: Cracking the Code of Molecular Separation
How scientists are using supercomputer simulations and Nonequilibrium Molecular Dynamics to design the perfect molecular filter.
Seeing the Invisible: How MetalWalls is Revolutionizing Battery Design
Discover how MetalWalls software acts as a computational super-microscope, simulating atomic interactions to revolutionize battery and fuel cell design.
Beyond the Microscope: How Computer Simulations Decode the Hidden Language of Ion Channels
Discover how combining molecular dynamics simulations with electrodiffusion models is revolutionizing our understanding of ion channel conductance and neural communication.
The Silent Guardian of Science: How an Erratum Sharpened Our View of Liquid Alumina
Exploring how a molecular dynamics erratum refined our understanding of liquid alumina and demonstrated science's self-correcting nature.
Cracking the Protein Puzzle: How a New Software Is Unfolding the Secrets of Life
Discover how pyrexMD, a powerful Python package, is revolutionizing molecular dynamics simulations to unlock the secrets of protein folding and disease mechanisms.
The Invisible Handshake: How Scientists Measure Heat’s Molecular Handoff
Explore how scientists use molecular dynamics simulations to quantify the Thermal Accommodation Coefficient for iron surfaces, unlocking secrets of atomic energy exchange.
The Ultimate Sieve: How Atom-by-Atom Simulations Are Revolutionizing Gas Separation
Explore how Molecular Dynamics simulations are designing nanofluidic systems for ultra-efficient gas separation, a breakthrough for carbon capture and clean air technology.
From Quantum Whispers to Molecular Motion: The Multiscale Magic of Force Fields
Explore how force fields bridge quantum mechanics to bulk material properties through multiscale modeling, from ab initio calculations to molecular-based equations of state.
Capturing Molecular Movies: How Ultrafast X-Rays Reveal Chemistry in Motion
Discover how ultrafast X-ray methods are revolutionizing our ability to observe molecular dynamics in real-time, from femtosecond bond changes to protein structural transformations.