A research team affiliated with UNIST has reported a new simulation tool to better understand how liquid-phase chemical ...

SO-QFT simulation of 2D hydrogenic electron. (A) Real projections of the ground ψ0,0 state (left) and a first excited ψ1,1 state (right) of 2D hydrogen. Note that the plots here do not reflect the ...

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

Researchers at Chalmers University in Sweden have used a quantum computer to simulate a chemical reaction. Quantum chemistry is often modelled using supercomputers, which apply the laws of quantum ...

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

In the pharmaceutical discovery process, understanding a drug’s residence time—the duration a molecule remains bound to its ...

Researchers at the Department of Energy’s Oak Ridge National Laboratory have developed a quantum chemistry simulation benchmark to evaluate the performance of quantum devices and guide the development ...

Molecular simulations have the potential to give valuable insights into experimental results, but can be limited by the time- and length-scales they can simulate. Now, reactive chemistry can be driven ...

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 ...