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cond-mat.mtrl-sci2020
Synergy of Binary Substitutions for Improving the Cycle Performance in LiNiO2 Revealed by Ab Initio Materials Informatics
Tomohiro Yoshida, Ryo Maezono, Kenta Hongo
We explore LiNiO2-based cathode materials with two-element substitutions by an ab initio simulation based materials informatics (AIMI) approach. According to our previous study, a…
physics.chem-ph2020
Ab initio evaluation of complexation energies for cyclodextrin drug inclusion complexes
Kenji Oqmhula, Kenta Hongo, Ryo Maezono +1
We examined the reliability of exchange-correlation functionals for molecular encapsulations combined by van der Waals forces, comparing their predictions with those of diffusion M…