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

WEST LAFAYETTE, Ind. — Scientists have long suspected that a quantum phenomenon might play a role in photosynthesis and other chemical reactions of nature, but don’t know for sure because such a ...

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 ...

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

In The Hitchhiker’s Guide to the Galaxy, the book by Douglas Adams, a machine made interstellar travel possible by nudging nature toward extremely improbable, but not impossible, events. A new ...

Dublin - Research and Markets (http://www.researchandmarkets.com/research/6601ae33/modeling_and_simul) has announced the addition of John Wiley and Sons Ltd's new ...

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 prediction of molecular reactions triggered by light is to date extremely time-consuming and therefore costly. A team has now presented a method using artificial neural networks that drastically ...

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 ...