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 ...

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 ...

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 used computer simulations and laboratory experiments to discover a reaction site on gold-titanium oxides that is responsible for high rates of catalysis relevant to biofuel and fuel cell ...

Credit: Journal of the American Chemical Society (2025). DOI: 10.1021/jacs.5c03336 Researchers at the University of Sydney have successfully performed a quantum simulation of chemical dynamics with ...

Software simulates 370,000 steps in under 100 hours, potentially cutting demand for time on supercomputers by orders of ...