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, ...

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 developed a new theoretical framework that could dramatically ...

Controlling chemical reactions to generate new products is one of the biggest challenges in chemistry. Developments in this area impact industry, for example, by reducing the waste generated in the ...

WEST LAFAYETTE, Ind. – Machine learning has been used widely in the chemical sciences for drug design and other processes. The models that are prospectively tested for new reaction outcomes and used ...

If scientists can understand how valence electrons move during chemical reactions, it could help them design better drugs, cleaner chemical processes, and more efficient materials, Gabalski said. To ...

The reaction generates amino acids and nucleic acids, the building blocks of proteins and DNA. Four billion years ago, the Earth looked very different than it does today, devoid of life and covered by ...

Researchers have created an iron-based catalyst that controls methane’s extreme reactivity, opening the door for natural gas ...

Scientists have developed a simple, low-cost method to drive key chemical reactions, which could make large-scale drug manufacturing faster, more accessible and affordable.