Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

Large language models are powering a new generation of AI agents that could transform computational chemistry from a ...

On May 7, 1981, influential physicist Richard Feynman gave a keynote speech at Caltech. Feynman opened his talk by politely rejecting the very notion of a keynote speech, instead saying that he had ...

The real test of any new quantum chemistry method is whether it can explain or predict behavior in materials that matter for technology. In this case, the LAS‑based approach has already been applied ...

Theoretical quantum chemistry is a central discipline that applies the principles of quantum mechanics to decipher and predict the behaviour of molecular systems. It bridges abstract mathematical ...

Whether quantum computers can actually solve practical problems is one of the biggest unanswered questions of this growing industry – and one that might be answered by researchers in industrial and ...

The quantum sector is shifting from speculative science to a commercial race, with hardware, software, and investment ...

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

Can quantum computers already do more than their fragile hardware seems to allow? PhD student Marten Folkertsma (CWI, QuSoft) ...

The authors declare no competing interests. The research was supported by the Sydney Horizon Fellowship program, the Wellcome Leap Quantum for Bio program, the Australian Research Council, the US ...

My PhD project is about …… finding materials for the green transition. I am a theoretical chemist, so I use quantum chemistry—which is a bit like ...