4 citations · 4 across the 4 of their papers we have counts for
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Importance of van der Waals interactions in hydrogen adsorption on a silicon-carbide nanotube revisited with vdW-DFT and quantum Monte Carlo
Genki I. Prayogo, Hyeondeok Shin, Anouar Benali +2
DFT is a valuable tool for calculating adsorption energies toward designing materials for hydrogen storage. However, dispersion forces being absent from the theory, it remains uncl…
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…
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…