At the intersection of chemistry and computation, researchers from the University of Glasgow have developed a hybrid digital-chemical probabilistic computational system based on the ...

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 ...

The notion that computer programs with an understanding of chemistry could be used for nefarious purposes has troubled Bartosz Grzybowski even since he watched the 1996 action film The Rock more than ...

Chemical Reaction Optimization (CRO) is a nature-inspired metaheuristic that mimics the interaction and transformation of molecules in chemical processes to address combinatorial optimisation ...

Tech giant Microsoft and leading quantum computer developer Quantinuum have hit two more significant markers on the path towards scientific quantum advantage. They have successfully created 12 highly ...

How electrons are distributed in a molecule determines its chemical properties – from its stability and reactivity to its biological effect. Reliably calculating this electron distribution and the ...

Despite three decades of progress in green chemistry, we now face a sobering reality: incremental advances and proposal fatigue dominate the research landscape, while societal trust in science shows ...