Researchers at the University of Illinois Urbana-Champaign have reported a breakthrough in nickel catalysis that harnesses a ...

Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

Florida State University researchers have discovered a pathway within a certain type of molecule that limits chemical ...

Chemical reactivity lies at the heart of understanding molecular transformations, and Conceptual Density Functional Theory (CDFT) provides a robust framework for quantifying and predicting such ...

It uses a system called simplified molecular-input line-entry system (SMILES). This translates chemical 3D structures into ...

Many attempts have been made to harness the power of new artificial intelligence and large language models (LLMs) to try to predict the outcomes of new chemical reactions. These have had limited ...

Penn State researchers have uncovered a surprising twist in a foundational chemical reaction known as oxidative addition. Typically believed to involve transition metals donating electrons to organic ...

A ring of beads connected to tentacles A modeling study shows how chemical reactions can stimulate motion in simple systems, like the structure here—made of enzyme coated beads connected to ...

Scientists have observed so-called 'roaming' chemical reactions, those that at certain points move away from the lowest minimum energy 'path of least resistance', in highly excited energy states for ...

A study reveals that cells produce excess heat as a 'tax' for maintaining chemical reactions far from equilibrium for ...