Researchers at Oak Ridge National Laboratory have won the Gordon Bell Prize, the highest honor in high-performance computing, for quantum chemistry calculations on the Frontier supercomputer that ...

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 ...

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 ...

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 ...

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 ...

A new computational approach developed at the University of Chicago promises to shed light on some of the world’s most puzzling materials—from high-temperature superconductors to solar cell ...

Bridging quantum mechanics and crystallography, quantum crystallography offers precise analysis of crystalline materials, impacting various scientific fields.

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, ...

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 ...

Orbital-free approach enables precise, stable, and physically meaningful calculation of molecular energies and electron ...