By applying new methods of machine learning to quantum chemistry research, Heidelberg University scientists have made significant strides in computational chemistry. They have achieved a major ...

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 ...

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

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 ...

STOCKHOLM (AP) — Three scientists won the Nobel Prize in chemistry Wednesday for their work on quantum dots — tiny particles just a few nanometers in diameter that can release very bright colored ...

Researchers have identified a class of quantum materials, called topological semimetals, that can split water into hydrogen fuel using nothing but sunlight, sidestepping the expensive platinum-based ...

When ultraviolet light hits ice—whether in Earth's polar regions or on distant planets—it triggers a cascade of chemical reactions that have puzzled scientists for decades. Now, researchers at the ...

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 ...

Orbital-free approach enables precise, stable, and physically meaningful calculation of molecular energies and electron densities By applying new methods of machine learning in quantum chemistry ...