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pro vyhledávání: '"Kenta Hongo"'
Herein, we report accurate atomization energy calculations for 55 molecules in the Gaussian-2 (G2) set using lattice regularized diffusion Monte Carlo (LRDMC). We compare the Jastrow-Slater determinant ansatz with a more flexible JsAGPs (Jastrow corr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a37a41b6cbb4dd78deedfca25f04e8d1
Cobalt carbonate hydroxide (CCH) is a pseudocapacitive material with remarkably high capacitance and cycle stability. Previously, it was reported that CCH pseudocapacitive materials are orthorhombic in nature. Recent structural characterization has r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::38e4cbfd680dccd465d8498cda388f76
Experimental progress finally reached the metallic solid hydrogen phase, which was predicted by Wigner and Huntington over 80 years ago. However, the different structures in the phase diagram are still been debated due to the difficulty of diffractio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f0c1823aeb31d64f17b3a4fcfbc26793
Publikováno v:
ACS Omega, Vol 6, Iss 38, Pp 24630-24636 (2021)
ACS Omega
ACS Omega
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 unclear how the consideration of van der Waals (vdW) interactions affects
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6395c5a39915244b6b74c7f63dde8e7f
Autor:
Adie Tri Hanindriyo, Amit Kumar Singh Yadav, Tom Ichibha, Ryo Maezono, Kousuke Nakano, Kenta Hongo
The disiloxane molecule is a prime example of silicate compounds containing the Si-O-Si bridge. The molecule is of significant interest within the field of quantum chemistry, owing to the difficulty in theoretically predicting its properties. Herein,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::14980d9a71290108c01fb9b3e6dcbc95
We revisited ab initio evaluations of the barrier energies along the possible diffusion paths of the defects in rutile ${\mathrm{TiO}}_{2}$ by using a diffusion Monte Carlo method. We found that Ti interstitials hopping along the $c$ axis are identif
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8624caf4bfc6a49e2449d87b3505cf42
Publikováno v:
Scientific Reports, Vol 11, Iss 1, Pp 1-8 (2021)
Scientific Reports
Scientific Reports
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 calculate the correlation factor analytically in the case of physically u
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5eb794ec670a3e629808ad83500758e3
Higher OH concentration is identified in tetragonal barium titanate (BaTiO_3) nanorods synthesized by a hydrothermal method with a 10 vol % ethylene glycol solvent (Inada, M.; et al. Ceram. Int.2015, 41, 5581–5587). This is apparently inconsistent
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::25dadba4a96156ce30b0e0186586abbd
Publikováno v:
Scientific Reports
There has been a puzzle between experiments and theoretical predictions on the charge ordering of layered titanium-oxypnictides superconductors. Unconventional mechanisms to explain this discrepancy have been argued so far, even affecting the underst
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8a87ebf093060f1f069f001e8581b8eb