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

RAIL passengers in south-east England are facing higher fares on certain journeys following the rollout of contactless pay-as ...

Contactless payments was introduced to 30 more stations in south-east England as part of the Department for Transport's ...

Rail passengers have been hit with eye-watering fare hikes that could price some people out of train travel altogether, an MP ...

The Department for Transport has made its first move in the process for a new international rail depot. A Preliminary Market Engagement Notice was published in late September entitled Expansion of ...

Advancing the frontier of quantum chemistry by combining deep learning with Density Functional Theory (DFT) to unlock unprecedented accuracy and scalability in electronic structure simulations.

The Department for Transport is talking to three operators about a potential joint order for new trains. DfT Director General for Rail Services, Alex Hynes, told the Transport Select Committee the ...

Density Functional Theory (DFT) is the workhorse method in chemistry and physics for predicting the formation and properties of molecules and materials. Among many other applications, it plays a ...

I follow the NiO example in https://triqs.github.io/dft_tools/latest/tutorials/nio_csc_vasp/nio_csc.html After the coversion to h5 file, when I run nio.py (https ...

The semiconductor industry continues to face numerous challenges as designs approach reticle limits, process nodes evolve and engineering resources become increasingly stretched. It is essential to ...