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 ...

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 ...

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

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, ...

A team of chemists from the University of Vienna, led by Nuno Maulide, has achieved a significant breakthrough in the field of chemical synthesis, developing a novel method for manipulating ...

Biochar engineered with artificial humic substances can dramatically amplify sunlight-driven chemical reactions, offering a ...

Traditionally, chemical reactions have been described as one-line “equations” in which substrates, say A and B, convert purposefully but rigidly into a desired product, say C. Naturally, it has been ...

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 ...

A team of researchers has shown that molecules can be as formidable at scrambling quantum information as black holes by combining mathematical tools from black hole physics and chemical physics and ...