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 ...

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 ...

Researchers in Belgium have unveiled a striking chemical reaction in which ripples along a frozen reaction front resemble the rays of a shining star. Publishing their results in Physical Review ...

UC Santa Barbara researchers are building out the repertoire of chemical reactions, using light. In a paper published in the journal Nature, chemistry professor Yang Yang and collaborators at the ...

In nature, the behavior of systems—whether large or small—is always governed by a few fundamental principles. For instance, objects fall downward because it minimizes their energy. At the same time, ...

Adjusting the size and chemistry of nanocrystals within an ultrathin surface can speed up light-driven chemical reactions, ...

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 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 ...

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 ...