Quantum theory in chemistry explains the behavior of atoms and molecules at the smallest scales, which is essential for understanding chemical reactions and properties. It provides the framework for ...

Sometimes a visually compelling metaphor is all you need to get an otherwise complicated idea across. In the summer of 2001, a Tulane physics professor named John P.

Within the STRUCTURES Cluster of Excellence, two research teams at the Interdisciplinary Center for Scientific Computing (IWR) have refined a computing process, long held to be unreliable, such that ...

A new trick for modeling molecules with quantum accuracy takes a step toward revealing the equation at the center of a popular simulation approach, which is used in fundamental chemistry and materials ...

In a new paper published in The Journal of Chemical Theory and Computation, researchers from IBM Quantum and Lockheed Martin demonstrate how a quantum computer can help accurately model the electronic ...

An international team of researchers has synthesized a carbon chain molecule with a never-before-seen electronic twist and ...

Quantum chemistry calculations offer the best combination of efficiency and accuracy for predicting molecular properties. But the complexity of density functional theory and other methods makes them ...

Quantum chemistry is helping scientists understand why some chemical reactions succeed while others fail, by showing how the movement of electrons affects each step ...

An international team of physicists has proven new theorems in quantum mechanics that describe the 'energy landscapes' of collections of quantum particles. Their work addresses decades-old questions, ...

The Schrödinger equation rewrote the rules of matter and forever changed the field of chemistry. Donald Truhlar, a chemist at the University of Minnesota, calls it the “greatest advance of the 20th ...