8 papers
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…
Quantum annealing approach to Ionic Diffusion in Solid
Keishu Utimula, Tom Ichibha, Genki I. Prayogo +3
We have developed a framework for using quantum annealing computation to evaluate a key quantity in ionic diffusion in solids, the correlation factor. Existing methods can only cal…
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…
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…
search of polymer crystals with high thermal conductivity
Keishu Utimula, Tom Ichibha, Ryo Maezono +1
Lattice thermal conductivities (LTC) for a subset of polymer crystals from the Polymer Genome Library were investigated to explore high LTC polymer systems. We employed a first-pri…
Inconsistencies in ab initio evaluations of non-additive contributions of DNA stacking energies
Ken Sinkou Qin, Tom Ichibha, Kenta Hongo +1
We evaluated the non-additive contributions of the inter-molecular interactions in B-DNA stacking by using diffusion Monte Carlo methods with fixed node approximations (FNDMC). For…