11 papers
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…
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…
Electrochemical Properties and Crystal Structure of Li+ / H+ Cation-exchanged LiNiO2
Takahiro Toma, Ryo Maezono, Kenta Hongo
LiNiO2 has high energy density but easily reacts with moisture in the atmosphere and deteriorates. We performed qualitative and quantitative evaluations of the degraded phase of Li…
Ti interstitial flows giving rutile TiO reoxidation process enhanced in (001) surface
Tom Ichibha, Anouar Benali, Kenta Hongo +1
We revisited ab initio evaluations of the energy barriers along the possible diffusion paths of the defects in rutile TiO. By using a method carefully considering the cancellat…
Method for the calculation of the Hamaker constants of organic materials by the Lifshitz macroscopic approach with DFT
Hideyuki Takagishi, Takashi Masuda, Tatsuya Shimoda +2
The Hamaker constants, which are coefficients providing quantitative information on intermolecular forces, were calculated for a number of different materials according to the Lifs…
Importance of vdW and long-range exchange interactions to DFT-predicted docking energies between plumbagin and cyclodextrins
Tom Ichibha, Ornin Srihakulung, Guo Chao +4
We calculated the docking energies between plumbagin and cyclodextrins, using density functional theory (DFT) with several functionals and some semi-empirical methods. Our DFT resu…