Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Kenta Hongo"'
Publikováno v:
ACS Omega
ACS Omega, Vol 6, Iss 11, Pp 7795-7803 (2021)
ACS Omega, Vol 6, Iss 11, Pp 7795-7803 (2021)
Finding a metal contact with higher interface adhesion and lower contact resistivity is a major challenge in realizing 2D material-based field-effect transistors. The commonly used metals in the semiconductor industry have different interface chemist
Publikováno v:
ACS Omega, Vol 5, Iss 31, Pp 19371-19376 (2020)
ACS Omega
ACS Omega
We investigated the reliability of ab initio methods to predict the binding energies of molecular encapsulation complexes. Vast possibilities for the docking conformations were screened down to a couple of geometries using a semiempirical docking sim
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
Publikováno v:
ACS Omega
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 higher cycle performance strongly correlates with less structural chan
Publikováno v:
Scientific Reports, Vol 7, Iss 1, Pp 1-6 (2017)
Scientific Reports
Scientific Reports
We have applied DMC to evaluate relative stability of the possible electronic configurations of an isolated FePc under $D_{4h}$ symmetry, considering some fixed nodes generated from different methods. They predict $A_{2g}$ ground state consistently,
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
Autor:
Yuki, Matsumoto, Takafumi, Yamamoto, Kousuke, Nakano, Hiroshi, Takatsu, Taito, Murakami, Kenta, Hongo, Ryo, Maezono, Hiraku, Ogino, Dongjoon, Song, Craig M, Brown, Cédric, Tassel, Hiroshi, Kageyama
Publikováno v:
Angewandte Chemie (International ed. in English). 58(3)
Square-planar coordinate Ni(2+) ions in oxides are exclusively limited to a low-spin state (S = 0) owing to extensive crystal field splitting. Layered oxychalcogenides A(2)Ni(II)O(2)Ag(2)Se(2) (A = Sr, Ba) with the S = 1 NiO(2) square lattice are now
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
Publikováno v:
Journal of Computer-Aided Molecular Design
The aim of computational molecular design is the identification of promising hypothetical molecules with a predefined set of desired properties. We address the issue of accelerating the material discovery with state-of-the-art machine learning techni