Establishing the phase diagram of hydrogen is a major ... Instead, our understanding of the atomic structure is largely based on density functional theory (DFT). By comparing Raman spectra for ...

In a collaborative effort, researchers at the University of Amsterdam and the HFML-FELIX institute in Nijmegen have been able ...

The growing demands for ultrahigh energy density batteries used in electronic ... multiple perspectives including crystal structure searching, phase diagram calculation, phonon spectrum ...

Zeng and his colleagues achieved their results by running four series of molecular dynamics ... froze spontaneously into a high-density, triple-walled helical structure. This research was funded ...

Neo-1 is the first model to unify de novo molecular generation and atomic-level structure prediction in a single model, by generating latent representations of whole molecules instead of ...

OMol25 is a dataset that contains calculation results for over 100 million single-molecule structures using density functional ... is provided for each structure. The data are categorized into ...