Agentic artificial intelligence, a form of AI capable of making autonomous decisions, is gaining traction in the laboratory ...

Computational chemistry describes the use of computer modelling and simulation – including ab initio approaches based on quantum chemistry, and empirical approaches – to study the structures and ...

Quantum computers, systems that process information leveraging quantum mechanical effects, could soon outperform classical computers on some complex computational problems. These computers rely on ...

Nature Computational Science is a multidisciplinary journal that focuses on the development and use of computational techniques and mathematical models, as well as their application to address complex ...