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

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 ...

During chemical reactions, atoms in the reacting substances break their bonds and re-arrange, forming different chemical products. This process entails the movement of both electrons (i.e., negatively ...

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, ...

Researchers are continually looking for new ways to hack the cellular machinery of microbes like yeast and bacteria to make products that are useful for humans and society. In a new proof-of-concept ...

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 new study identifies how water becomes ionized under electrochemical conditions. Hydrogen is expected to play a major role ...

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 ...

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 ...