A gold superconducting quantum computer hangs against a black background. Quantum computers, like the one shown here, could someday allow chemists to solve problems that classical computers can’t.

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 ...

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 ...

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 ...

A recent study, led by Sabre Kais, Distinguished Professor of Chemistry and professor of electrical and computer engineering at Purdue University, and IBM’s Barbara Jones, used a quantum computer to ...

Scientists published the Cascaded Variational Quantum Eigensolver (CVQE) algorithm in a recent article, expected to become a powerful tool to investigate the physical properties in electronic systems.

After the applied mathematician Peter Shor, then at Bell Labs in New Jersey, showed that a quantum algorithm could, in theory ...

Research from Gagliardi Group offers a powerful new toolkit to understand and eventually design complex materials, including high-temperature superconductors and solar cell semiconductors. (Image: ...

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 ...