Search Results - "Ichibha, Tom"

A Stable, Narrow-Gap Oxyfluoride Photocatalyst for Visible-Light Hydrogen Evolution and Carbon Dioxide Reduction by Kuriki, Ryo, Ichibha, Tom, Hongo, Kenta, Lu, Daling, Maezono, Ryo, Kageyama, Hiroshi, Ishitani, Osamu, Oka, Kengo, Maeda, Kazuhiko

“…Mixed anion compounds such as oxynitrides and oxychalcogenides are recognized as potential candidates of visible-light-driven photocatalysts since, as compared…”
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New Insight into the Ground State of FePc: A Diffusion Monte Carlo Study by Ichibha, Tom, Hou, Zhufeng, Hongo, Kenta, Maezono, Ryo

“…We have applied DMC to evaluate relative stability of the possible electronic configurations of an isolated FePc under D 4 h symmetry, considering some fixed…”
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Light Absorption Properties and Electronic Band Structures of Lead Titanium Oxyfluoride Photocatalysts Pb2Ti4O9F2 and Pb2Ti2O5.4F1.2 by Wakayama, Haruki, Utimula, Keishu, Ichibha, Tom, Kuriki, Ryo, Hongo, Kenta, Maezono, Ryo, Oka, Kengo, Maeda, Kazuhiko

“…Light absorption capability and electronic band structure are both fundamental information for the development of a new photocatalyst. Here, we investigated…”
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Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs by Nikaido, Yutaka, Ichibha, Tom, Hongo, Kenta, Reboredo, Fernando A, Kumar, K. C. Hari, Mahadevan, Priya, Maezono, Ryo, Nakano, Kousuke

“…Although boron nitride (BN) is a well-known compound widely used for engineering and scientific purposes, the phase stability of its polymorphs, one of its…”
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A quantum annealing approach to ionic diffusion in solids by Utimula, Keishu, Ichibha, Tom, Prayogo, Genki I., Hongo, Kenta, Nakano, Kousuke, Maezono, Ryo

“…We have developed a framework for using quantum annealing computation to evaluate a key quantity in ionic diffusion in solids, the correlation factor. Existing…”
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Inconsistencies in ab initio evaluations of non-additive contributions of DNA stacking energies by Qin, Ken Sinkou, Ichibha, Tom, Hongo, Kenta, Maezono, Ryo

“…We evaluated the non-additive contributions of the inter-molecular interactions in B-DNA stacking by using diffusion Monte Carlo methods with fixed node…”
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Ab Initio Evaluation of Complexation Energies for Cyclodextrin-Drug Inclusion Complexes by Oqmhula, Kenji, Hongo, Kenta, Maezono, Ryo, Ichibha, Tom

“…We investigated the reliability of ab initio methods to predict the binding energies of molecular encapsulation complexes. Vast possibilities for the docking…”
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GaN bandgap bias caused by semi-core treatment in pseudopotentials analyzed by the diffusion Monte Carlo method by Nikaido, Yutaka, Ichibha, Tom, Nakano, Kousuke, Hongo, Kenta, Maezono, Ryo

“…This study investigates how the prediction of the gallium nitride (GaN) bandgap is affected by treating semi-core d-electrons as either valence or core states…”
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Thermodynamic Understanding of Impurity Phase Segregation in a PdCrO2/CuCrO2 Heterostructure by Ichibha, Tom, Yoon, Sangmoon, Ok, Jong Mok, Yoon, Mina, Lee, Ho Nyung, Reboredo, Fernando A

“…PdCrO2 films are synthesized on CuCrO2 buffer layers on Al2O3 substrates. This synthesis is accompanied by impurity phase segregation, which hampers the…”
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Solid-liquid phase boundary of oxide solid solutions using neural network potentials by Hyodo, Kazushige, Hongo, Kenta, Ichibha, Tom, Maezono, Ryo

“…We propose a cost-effective computational approach for predicting the phase boundary of oxide solid solutions, i.e., melting point, by identifying the point…”
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Ab Initio Search of Polymer Crystals with High Thermal Conductivity by Utimula, Keishu, Ichibha, Tom, Maezono, Ryo, Hongo, Kenta

“…We investigated the lattice thermal conductivity (LTC) of a subset of polymer crystals from the polymer genome library to explore high LTC polymer systems. We…”
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Existence of La-site antisite defects in $$\hbox{LaMO}_3$$ ($$\hbox{M} = \hbox{Mn}$$, Fe, and Co) predicted with many-body diffusion quantum Monte Carlo by Ichibha, Tom, Saritas, Kayahan, Krogel, Jaron T., Luo, Ye, Kent, Paul R. C., Reboredo, Fernando A.

“…Abstract The properties of $$\hbox{LaMO}_3$$ LaMO 3 (M: 3 d transition metal) perovskite crystals are significantly dependent on point defects, whether…”
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Two‐Dimensional Perovskite Oxynitride K2LaTa2O6N with an H+/K+ Exchangeability in Aqueous Solution Forming a Stable Photocatalyst for Visible‐Light H2 Evolution by Oshima, Takayoshi, Ichibha, Tom, Oqmhula, Kenji, Hibino, Keisuke, Mogi, Hiroto, Yamashita, Shunsuke, Fujii, Kotaro, Miseki, Yugo, Hongo, Kenta, Lu, Daling, Maezono, Ryo, Sayama, Kazuhiro, Yashima, Masatomo, Kimoto, Koji, Kato, Hideki, Kakihana, Masato, Kageyama, Hiroshi, Maeda, Kazuhiko

“…Undoped layered oxynitrides have not been considered as promising H2‐evolution photocatalysts because of the low chemical stability of oxynitrides in aqueous…”
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Multiemission of Ce 3+ from a Single Crystallographic Site Induced by Disordering of Ions by Yasunaga, Takuya, Kobayashi, Makoto, Oqmhula, Kenji, Qi, Huan, Ichibha, Tom, Hongo, Kenta, Yamamoto, Shunsuke, Maezono, Ryo, Mitsuishi, Masaya, Osada, Minoru, Kato, Hideki, Kakihana, Masato

“…White-light emission with a single activator is an attractive function of phosphors. In this work, we investigated the photoluminescence properties of Ca Y Si…”
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Multiemission of Ce3+ from a Single Crystallographic Site Induced by Disordering of Ions by Yasunaga, Takuya, Kobayashi, Makoto, Oqmhula, Kenji, Qi, Huan, Ichibha, Tom, Hongo, Kenta, Yamamoto, Shunsuke, Maezono, Ryo, Mitsuishi, Masaya, Osada, Minoru, Kato, Hideki, Kakihana, Masato

“…White-light emission with a single activator is an attractive function of phosphors. In this work, we investigated the photoluminescence properties of…”
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Computational study of the structural, mechanical, electronic, optical and thermal properties of BaLiX (X =P, As, Sb) perovskites by Rahman, Md Zillur, Hasan, Sayed Sahriar, Akter, Mist Shamima, Mukhtar, Nurhakimah Mohd, Absar, Nazifa, Hasan, Md Akib, Ichibha, Tom, Maezono, Ryo, Hongo, Kenta, Islam, Md Ariful

“…This study explores the structural, optical, mechanical, electronic, and thermal characteristics of ionic semiconductor compounds BaLiX (X = P, As, Sb) using…”
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Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs by Nikaido, Yutaka, Ichibha, Tom, Hongo, Kenta, Reboredo, Fernando A., Kumar, K. C. Hari, Mahadevan, Priya, Maezono, Ryo, Nakano, Kousuke

“…Although boron nitride (BN) is a well-known compound widely used for engineering and scientific purposes, the phase stability of its polymorphs, one of its…”
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Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs by Nikaido, Yutaka, Ichibha, Tom, Hongo, Kenta, Reboredo, Fernando A., Kumar, K. C. Hari, Mahadevan, Priya, Maezono, Ryo, Nakano, Kousuke

“…Although boron nitride (BN) is a well-known compound widely used for engineering and scientific purposes, the phase stability of its polymorphs, one of its…”
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Single crystal growth and physical properties of La, Co doped (Eu,Ca)FeAs2 by Pavan Kumar Naik, Sugali, Alberto, Sala, Kataoka, Kunimitsu, Gotoh, Yoshito, Ichibha, Tom, Hongo, Kenta, Maezono, Ryo, Nishio, Taichiro, Ogino, Hiraku

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Ca substitution effects on structure transformation and physical properties of (Eu,Ca)FeAs2 co-doped with La and Co by Pavan Kumar Naik, Sugali, Alberto, Sala, Kataoka, Kunimitsu, Gotoh, Yoshito, Ichibha, Tom, Hongo, Kenta, Maezono, Ryo, Nishio, Taichiro, Ogino, Hiraku

“…In this study, Ca substitution and carrier doping effect on phase formation temperature and physical/superconducting properties of…”
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