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 ...

Reaction design framework proposed by computations leads to the discovery of a wealth of reactions, opening new paths for drug development. Computer simulations are most often used as a guide, so ...

Researchers develop an AI-based platform that integrates reaction data with catalyst performance for the design of new ...

To support chemical reaction discovery, a research team from WPI-ICReDD, led by Professor Masaharu Yoshioka and Assistant Professor Pinku Nath, have developed ChemOntology—a new artificial ...

CatDRX is a generative AI framework developed at Institute of Science Tokyo, which enables the design of new chemical catalysts based on the specific chemical reactions in which they are used. The ...

Organic chemistry students and bench chemists alike rely on the Grignard reaction, a relatively simple way to make carbon-carbon bonds. But even though the reaction was first described 120 years ago, ...

The first contains a fine iron powder, salt, and water in a pouch that is permeable to air. When it is exposed to air, the iron begins to rust. This rusting process produces heat. The second contains ...