4 citations · 4 across the 4 of their papers we have counts for
6 papers · 1 filter
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…
thermodynamic properties of certain compounds in Nd-Fe-B system
Adie Tri Hanindriyo, Soumya Sridar, K. C. Hari Kumar +2
In this work, we report the results of \emph{ab initio} calculations of thermochemical properties of several compounds in the Fe-Nd, B-Nd and B-Fe-Nd systems. We have performed DFT…
Machine learning clustering technique applied to powder X-ray diffraction patterns to distinguish alloy substitutions
Keishu Utimula, Rutchapon Hunkao, Masao Yano +5
We applied the clustering technique using DTW (dynamic time wrapping) analysis to XRD (X-ray diffraction) spectrum patterns in order to identify the microscopic structures of subst…
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…
Stabilization mechanism of tetragonal structure in hydrothermal synthesized BaTiO nanocrystal
Kenta Hongo, Sinji Kurata, Apichai Jomphoak +3
Higher OH concentration is identified in tetragonal barium titanate (BaTiO) nanorods synthesized by a hydrothermal method with 10 vol% ethylene glycol solvent [Inada, M. $…
A new ab initio modeling scheme for ion self-diffusion coefficient applied for ε-Cu3Sn phase of Cu-Sn alloy
Tom Ichibha, Genki Prayogo, Kenta Hongo +1
We present a new modeling scheme for ion self-diffusion coefficient, which broadens the applicable scope of ab initio approach. The essential concepts of the scheme are `domain div…