State transition testing catches bugs that only appear during specific state changes. It verifies that applications handle sequential operations correctly, prevent unauthorized state access, and ...

React-OT: Optimal Transport for Generating Transition State in Chemical Reactions In this work, we developed React-OT, an optimal transport approach to generate TSs of an elementary reaction in a ...

Organic reactions: Substitution Substitution reactions are fundamental in organic chemistry, demonstrating how molecules can be transformed into different structures. In a substitution reaction, one ...

But one reaction, known as the nucleophilic vinylic substitution or SNV reaction, which could allow chemists to build even more complex structures, has been less studied because it's notoriously ...

Computational model predicts a chemical reaction's point of no return When chemists design new chemical reactions, one useful piece of information involves the reaction's transition state—the ...

Researchers developed a way to quickly calculate the transition state structure of a chemical reaction, using machine-learning models.

In chemical reactions, molecules transform from reactants into reaction products through a critical geometry called a transition state that lasts less than one millionth of one millionth of a second.

Abstract Electrophilic aromatic substitution (EAS) reactions are widely regarded as characteristic reactions of aromatic species, but no comparable reaction has been reported for molecules with ...