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 ...

During chemical reactions, atoms in the reacting substances break their bonds and re-arrange, forming different 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 ...

The willingness of the 4f orbitals of lanthanide metals to participate in chemical reactions is as rare as their presence in Earth's crust. A recent study, however, witnessed the 4f orbital in a ...

Chromone derivatives represent a versatile class of compounds whose unique reactivity underpins the development of complex heterocyclic architectures with significant biological, photophysical and ...

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 ...

More efficient and sustainable energy conversion technologies, among other applications, hinge on lowering the amount of ...

Hydrogen cyanide, a toxic chemical, may have helped spark the chemistry that led to life. When frozen, it forms crystals with ...

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 ...

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 ...

Researchers are uncovering how a poisonous chemical could have helped life emerge.

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 ...