In 1927, Oppenheimer published a paper called “On the Quantum Theory of Molecules” with his research adviser Max Born. This paper outlined what is commonly referred to as the Born-Oppenheimer ...

A quantum computer and conventional supercomputer that work together could become an invaluable tool for understanding chemicals. A collaboration between IBM and the Japanese scientific institute ...

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

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.

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

Researchers at IBM and Lockheed Martin teamed up high-performance computing with quantum computing to accurately model the electronic structure of ‘open-shell’ molecules, methylene, which has been a ...

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 ...

Researchers from the Faculty of Engineering at The University of Hong Kong (HKU) have made a significant discovery regarding ...