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 ...

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 ...

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 ...

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 ...

Chemical reactions are the breaking and forming of chemical bonds, which are fundamental to the creation of new technologies. Inevitably, discovering and developing new chemical reactions is a ...

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 ...

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 ...

CatDRX is a generative AI framework developed at Institute of Science Tokyo, which enables the design of new chemical ...