@article{oai:repo.qst.go.jp:00081161,
 author = {Ikeda, Takashi and Takashi, Ikeda},
 journal = {Chemical Physics Letters},
 month = {Nov},
 note = {The crystal structure proposed experimentally for C0 phase of H2 hydrate has been assessed by first-principles path-integral based molecular dynamics simulations. Our constant pressure and temperature simulations in the NPT ensemble suggest that H2 hydrate in C0 phase has a hexagonal unit cell in agreement with experiments. The fractional coordinates of H2O molecules also agree well with the experimental ones, supporting the presence of interpenetrating spiral chains of H-bonded water molecules. Limitations in the linear response theory used to compute the Raman spectra allow at least for a qualitative agreement with the observed experimental ones.},
 title = {First-principles path-integral based molecular dynamics simulation of hydrogen hydrate in C0 phase},
 volume = {763},
 year = {2020}
}