Chemical reactions are often modeled as continuous differential equations with reaction rates related to chemical concentrations (law of mass action). As many have pointed out (e.g., Gillespie, Lok, ...

Molecular simulations serve as a crucial tool in the quantitative understanding of chemical reaction equilibria by bridging atomistic interactions and macroscopic phenomena. Through advanced ...

The future of chemistry is in the hands of technology. With the help of emerging technologies, scientists can perform unprecedented feats of discovery and innovation. One such technology is called ...

Simulation of chemical bonds and reactions is expected to be one of the first applications for at-scale quantum computers. Physicists have now demonstrated the world-first simulation of a chemical ...

2026 will be a transformative year in this area — one where force fields redefine the boundaries of atomistic simulation, making previously unthinkable modeling and discoveries routine. With workflows ...

Understanding what complex chemical measurements reveal about materials and reactions can take weeks or months of analysis. But now, an AI-powered platform developed by researchers at the Department ...

At the air-water interface, a negatively charged amino acid carries out a nucleophile attack on a gas molecule to convert it into a product. The reaction rate is enhanced due to significant reduction ...

Researchers have performed the first ever quantum-mechanical simulation of the benchmark ultracold chemical reaction between potassium-rubidium (KRb) and a potassium atom, opening the door to new ...

Scientists have discovered that a known practice in information technology can also be applied to chemistry. Researchers found that to enhance the sampling in chemical simulations, all you need to do ...

Adjusting the size and chemistry of nanocrystals within an ultrathin surface can speed up light-driven chemical reactions, ...