Mizuseki H., Sahara R., Hongo K.
Stable HCP high-entropy alloys identified by knowledge-based screening and valence electron concentration criteria
計算構造材料グループComputational Structural Materials Group
論文リスト
2026
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Manjanath A., Casanova D., Sahara R., Hsu C.-P.
Localized Molecular Orbitals for Single Excitation Theories
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Wada T., Hiyama K., Sahara R., Ueda K., Narushima T.
Clarification of the effects of carbon and nitrogen addition on the stacking fault energy in Co-X binary alloys (X = Cr, W, and Ni) by first-principles calculations
2025
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Chame P.V., Ueda K., Narushima T., Sahara R., Ghosh P.
Water Dissociation on α-Titanium(0001): Insights into the Role of Water Vapor on Early Stages of High-Temperature Oxidation of Titanium
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Hiyama K., Nakajima T., Sahara R., Ueda K., Narushima T.
Effect of Ni and Fe content on the plastic deformation behavior of Co–Cr–Fe–Ni–Mo alloys: A combined computational and experimental study
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Khadka D.B., Shirai Y., Sahara R., Yanagida M., Miyano K.
Ameliorating Defects in Wide Bandgap Tin Perovskite Solar Cells Using Fluorinated Solvent and Hydrazide
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Liang S.J., Yoshino T., Matusmoto R., Sahara R., Toda Y., Matsunaga S., Miyamoto G., Yamabe-Mitarai Y.
Deformation mechanisms of hexagonal close-packed-multi-principal element alloys (HCP-MPEAs) with equiaxed structures
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Mizuseki H., Sahara R., Hongo K.
Valence electron concentration-dependent stability of L12, D023, and D022 ordered phases in high-entropy alloys
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Murata Y., Moronaga T., Egami M., Hayashi K., Nanba S., Hara T., Ohnuma I., Ohmura T.
Accurate measurement of solute profile segregated at steel grain boundary by scanning transmission electron microscope with energy dispersive X-ray spectroscopy
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Ohno K., Sahara R.
Analysis of Silicon Steel by Ab Initio and Phase Field Calculation
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Shukla A., Khadka D.B., Li C.; Rikukawa M., Takeoka Y.; Sahara R., Yanagida M., Shirai Y.
Defect mitigation via fullerene-based functional additives for enhanced efficiency and stability in tin perovskite solar cells
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Venkataramanan N.S., Suvitha A., Sahara R.
Intramolecular Versus Intermolecular Bonding in Drug Gemcitabine and Nucleobases: A Computational Study
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Venkataramanan N.S., Suvitha A., Sahara R.
Investigating native cyclodextrins as carriers for gefitinib delivery: a DFT analysis
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Zhou Y., Víllora E.G., Sahara R., Saengdeejing A., Shimamura K.
Crystallographic and Electronic Structures of Nb:YTaO4and Tb:YTaO4Single-Crystal Scintillators
2024
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Manjanath A., Sahara R., Kawazoe Y., Ohno K.
Non-Adiabatic Excited-State Time-Dependent GW (TDGW) Molecular Dynamics Simulation of Nickel-Atom Aided Photolysis of Methane to Produce a Hydrogen Molecule
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Manjanath A., Sahara R., Ohno K., Kawazoe Y.
Non-adiabatic excited-state time-dependent GW molecular dynamics (TDGW) satisfying extended Koopmans’ theorem: An accurate description of methane photolysis
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Natarajan Sathiyamoorthy V., Suvitha A., Abdul Rahim S., Sahara R.
Intermolecular hydrogen bond interactions in water clusters of zwitterionic glycine: DFT, MESP, AIM, RDG, and molecular dynamics analysis
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Negami M., Morihashi R., Yoshino T., Sahara R., Yamabe-Mitarai Y.
Effect of reactive elements in MCrAlX bond coat for durability improvement of thermal barrier coatings
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Ohno K., Sahara R., Nanri T., Kawazoe Y.
Optical properties of rutile TiO2 with Zr, Mo, Zn, Cd impurities
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Ohnuma I., Han K., Lee I., Yamashita T., Kainuma R.
Thermodynamic Evaluation of the Fe-Zn Binary System with Reference to the Latest Experimental Phase Diagram
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Saengdeejing A., Sahara R., Toda Y.
Al–Ni–Ti thermodynamic database from first-principles calculations
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Venkataramanan N.S., Suvitha A., Sahara R.
Unveiling the Intermolecular Interactions between Drug 5-Fluorouracil and Watson-Crick/Hoogsteen Base Pairs: A Computational Analysis†
2023
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Abe T., Han K., Goto Y., Ohnuma I., Koyama T.
Stabilization of Equiatomic Solutions Due to High-Entropy Effect
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Enoki M., Minamoto S., Ohnuma I., Abe T., Ohtani H.
Current Status and Future Scope of Phase Diagram Studies
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Han, K., Sahara, R., Abe, T., Oikawa, K., Ueshima, N., Ohnuma, I.
Phase equilibria of the Co-Cr-Mn ternary system at 700℃
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Hiroshi Mizuseki, Ryoji Sahara, Kenta Hongo
Order–disorder competition in equiatomic 3d–transition–metal quaternary alloys: phase stability and electronic structure
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Ishikawa T., Sahara R., Ohno K., Ueda K., Narushima T.
Electronic structure analysis of light-element-doped anatase TiO2">2 using all-electron GW approach
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Ohno K., Kuwahara R., Sahara R., Pham T.N., Bhattacharyya S., Kawazoe Y., Fujisaki K.
Microstructures in Iron-rich FeSi Alloys by First-principles Phase Field and Special Quasirandom Structure Methods
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Suvitha A., Venkataramanan N.S., Sahara R.
The structure, stability, thermochemistry, and bonding in SO3-(H2O)n (n = 1–7) clusters: a computational analysis
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Venkataramanan N.S., Suvitha A., Sahara R., Kawazoe Y.
Unveiling the gemcitabine drug complexation with cucurbit[n]urils (n = 6–8): a computational analysis