Framework can investigate regions of chemical space that are normally inaccessible, painting a clearer picture of how ...

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 ...

When molecules fall apart, their electric charge doesn't stay put—it rearranges as bonds stretch and break. An international team of scientists has now tracked these ultrafast changes in the small ...

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 ...

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 ...

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 ...