Peer-reviewed Articles

179) K. Makino, N. Tanibata, H. Takeda, M. Nakayama, ”Computational studies on Mg ion conductivity in Mg2xHf1-x Nb(PO4)3 using neural network potential”, J. Solid State Electrochem. in press (2024)

DOI: 10.1007/s10008-024-05862-1


178) Y. Toyota, T. Teranishi, K. Fukui, M. Takahashi, J. Qiuyu, S. Kondo, M. Nakayama, and A. Kishimoto, "Enhanced Charge Accumulation in Activated Carbon via the Dielectric Interface", ACS Appl. Ener. Mate., 7, 1440-1447 (2024)

DOI: 10.1021/acsaem.3c02599


177) N. Tanibata, N. Nonaka, K. Makino, H. Takeda, M. Nakayama, "Chloride electrode composed of ubiquitous elements for high-energy-density all-solid-state sodium-ion batteries", Sci. Rep. 14, 2703 (2024)

DOI: 10.1038/s41598-024-53154-5


176) T. Usami, N. Tanibata, H. Takeda, M. Nakayama, "Analysis of ion conduction behavior of Nb-and Zr-doped Li3InCl6-based materials via material simulation", APL Mater., 11, 121107 (2023)

DOI: 10.1063/5.0167817


175) N. Tanibata, K. Matsunoshita, H. Takeuchi, S. Akatsuka, M. Koga, H. Takeda, M. Nakayama, "Fast Na-diffusive tin alloy for all-solid-state Na-based batteries", J. Mater. Chem. A, 11, 25859-25864 (2023)

DOI: 10.1039/D3TA02787B


174) S. Aizu, N. Tanibata, H. Takeda, M. Nakayama, "Characterization of a Novel Chloride Li-ion Conductor Li2LuCl5", Electrochemistry, 91, 117004-1-4 (2023)

DOI: 10.5796/electrochemistry.23-00063


173) S.Hashimura, Y. Yamaguchi, H. Takeda*, N. Tanibata, M. Nakayama, N. Niizeki, and T. Nakaya, "Materials Informatics for Thermistor Properties of Mn–Co–Ni Oxides", J. Phys. Chem. C, 127, 21665-21674 (2023)

DOI: 10.1021/acs.jpcc.3c03114


172) Y. Yamaguchi, T. Atsumi, K. Kanamori, N. Tanibata, H. Takeda, M. Nakayama, M. Karasuyama, I. Takeuchi, "Drawing a materials map with an autoencoder for lithium ionic conductors", Sci. Rep. 13, 16799 (2023)

DOI: 10.1038/s41598-023-43921-1


171) W Zhou, C Xu, B Gao,  M. Nakayama, S Yagi, Y Tateyama, "Glyme Solvent Decomposition on Spinel Cathode Surface in Magnesium Battery", ACS Ener. Lett. 8, 4113-4118 (2023)

DOI: 10.1021/acsenergylett.3c01084


170) K. Matsunoshita, Y. Yamaguchi, M. Hamaie, M. Horibe, N. Tanibata, H. Takeda, M. Nakayama, M. Karasuyama, R. Kobayashi, "Optimization of Force-field Potential parameters using conditional variational autoencoder", Sci. Tech. Adv. Mater.: Methods, 3, 2253713 (2023)

DOI: 10.1080/27660400.2023.2253713


169) L. Bekaert, S. Akatsuka, N. Tanibata, F. De Proft, A. Hubin, M. H. Mamme, M. Nakayama, "Increasing the Sodium Metal Electrode Compatibility with the Na3PS4 Solid-State Electrolyte through Heteroatom Substitution", ChemSusChem, 16, e202300676 (2023)

DOI: 10.1002/cssc.202300676


168) L. Bekaert, S. Akatsuka, N. Tanibata, F. De Proft, A. Hubin, M. H. Mamme, M. Nakayama, "Assessing the Reactivity of the Na3PS4 Solid-State Electrolyte with the Sodium Metal Negative Electrode Using Total Trajectory Analysis with Neural-Network Potential Molecular Dynamics", J. Phys. Chem. C, 127, 8503–8514 (2023)

DOI: 10.1021/acs.jpcc.3c02379


167) M. Nakayama, T. Horie, R. Natsume, S. Hashimura, N. Tanibata, H. Takeda, H. Maeda, M. Kotobuki, "Reaction Kinetics of Carbonation at the Surface of Garnet-Type Li7La3Zr2O12 as Solid Electrolytes for All-Solid-State Li Ion Batteries", J. Phys. Chem. C, 2023, 127, 7595-7601 (2023)

DOI: 10.1021/acs.jpcc.2c08588


166) Y. Zhang, M. Sawamura, M. Harada, Y. Noda, M. Nakayama, M. Goto, D. Kan, Y. Shimakawa, B. D. L. Campéon, D. Shibata, T. Ohta, N. Yabuuchi, "Partially Reversible Anionic Redox for Lithium-Excess Cobalt Oxides with Cation-Disordered Rocksalt Structure", J. Phys. Chem. C 127, 5, 2194-2203 (2023)

DOI: 10.1021/acs.jpcc.2c08005


165) S. Aizu, S. Takimoto, N. Tanibata, H. Takeda, M. Nakayama, R. Kobayashi, "Screening chloride Li-ion conductors using high-throughput force-field molecular dynamics", J. Am. Ceram. Soc. 106, 3035-3044 (2023)

DOI: 10.1111/jace.18991


164) H. Kobayashi, Y. Fukumi, H. Watanabe, R. Iimura, N. Nishimura, T. Mandai, Y. Tominaga, M. Nakayama, T. Ichitsubo, I. Honma, H. Imai, "Ultraporous, Ultrasmall MgMn2O4 Spinel Cathode for a Room-Temperature Magnesium Rechargeable Battery", ACS Nano, 17, 3135-3142 (2023)

DOI: 10.1021/acsnano.2c12392


163) H. Kobayashi, Y. Nakamura, M. Nakayama, S. Kodaki, R. Matsuno, R. Honma, "Metastable Cubic Structure Exceeds Capacity Limit of Antifluorite Li5FeO4 Cathode Using Small Polarized Oxygen Redox", Adv. Energy Mater. 13, 2203441 (2023)



162) J. Han, S. Yagii, H. Takeuchi, M. Nakayama, T. Ichitsubo, "Control of Electrolyte Decomposition by Mixing Transition Metal Ions in Spinel Oxides as Positive Electrode Active Materials for Mg Rechargeable Batteries", J. Phys. Chem. C, 126, 19074-19083 (2023)



 161) S Ko, T. Obukata, T. Shimada, N. Takenaka, M. Nakayama, A. Yamada, Y. Yamada, "Electrode potential influences the reversibility of lithium-metal anodes",  Nat. Energy, 7, 1217–1224 (2022)



160) H. Fukuda, S. Kusakawa, K. Nakano, N. Tanibata, H. Takeda, M. Nakayama, M. Karasuyama, I. Takeuchi, T. Natori, Y. Ono, T. Natori, "Bayesian optimisation with transfer learning for NASICON-type solid electrolytes for all-solid-state Li-metal batteries", RSC Adv., 12, 30696-30703 (2022) 

DOI: 10.1039/D2RA04539G


159) H. Takeda, H. Fukuda, K. Nakano, S. Hashimura, N. Tanibata, M. Nakayama, Y. Ono, T. Natori, "Process optimisation for NASICON-type solid electrolyte synthesis using a combination of experiments and bayesian optimisation", Mater. Adv., 3, 8141-8148. (2022) 

DOI: 10.1039/D2MA00731B


158) N Tanibata, S Takimoto, S Aizu, H Takeda, M. Nakayama, "Applying the HSAB Design Principle to the 3.5-V-class All-Solid-State Li-ion Batteries with a Chloride Electrolyte", J. Mater. Chem. A, 10, 20756-20760 (2022)

DOI: 10.1039/D2TA05152D


157) S Miyakawa, S Matsuda, N Tanibata, H Takeda, M. Nakayama, T Saito, S. Fukuchi, "Computational studies on defect chemistry and Li-ion conductivity of spinel-type LiAl5O8 as coating material for Li-metal electrode", Sci. Rep. 12, 1-11

DOI: 10.1038/s41598-022-20289-2


156) M. Nakayama, K. Nakano, M. Harada, N. Tanibata, H. Takeda, Y. Noda, R. Kobayashi, M. Karasuyama, I. Takeuchi,  M. Kotobukii   "Na superionic conductor-type LiZr2(PO4)3 as a promising solid electrolyte for use in all-solid-state Li metal batteries", Chem. Commun. 58, 9328-9340 (2022) (Feature article)

DOI: 10.1039/D2CC01526A


155) T. Fuchigami, H. Yamamoto, N. Tanibata, M. Nakayama, K. Kakimoto, "Growth Mechanism of Spiky Nb2O5 Nanoparticles and their Electrochemical Property", Phys. Stat. Sol. B, 259, 2100642 (2022) 

DOI: 10.1002/pssb.202100642


154) R. Fukuma, M. Harada, W. Zhao, M. Sawamura, Y. Noda, M. Nakayama, M. Goto, D. Kan, Y. Shimakawa, M. Yonemura, N. Ikeda, R. Watanuki, H. L. Andersen, A. M. D'Angelo, N. Sharma, J. Park, H. R. Byon, S. Fukuyama, Z. Han, H. Fukumitsu, M. Schulz-Dobrick, K. Yamanaka, H. Yamagishi, T. Ohta, N. Yabuuchi, "Unexpectedly Large Contribution of Oxygen to Charge Compensation Triggered by Structural Disordering: Detailed Experimental and Theoretical Study on a Li3NbO4–NiO Binary System", ACS Central Sci. 8, 775–794 (2022)

DOI: 10.1021/acscentsci.2c00238


153) Z. Yang, M. Nakayama, "Materials Simulation for the Modulated Arrangement in A-Site Deficient Perovskite-Type Lithium Doped Lanthanum Niobate as Solid Electrolytes for All Solid-State Li Ion Batteries", J. Phys. Soc. Jpn. 91, 091010 (2022) (Feature article) 

DOI: 10.7566/JPSJ.91.091010


152) K. Kawai, X-M. Shi, N. Takenaka, J. Jang, B. M. de Boisse, A. Tsuchimoto, D. Asakura, J. Kikkawa, M. Nakayama, M. Okubo, A. Yamada, "Kinetic square scheme in oxygen-redox battery electrodes", Ener. & Env. Sci., 15, 2591-2600 (2022)

DOI: 10.1039/D1EE03503G


151) T. Atsumi, K. Sato, Y. Yamaguchi, M. Hamaie, R. Yasuda, N. Tanibata, H. Takeda, M. Nakayama, M. Karasuyama, I. Takeuchi, "Chemical composition data-driven machine-learning prediction for phase stability and materials properties of inorganic crystalline solids", Phys. Stat. Sol. B, 259, 2100525 (2022)

DOI: 10.1002/pssb.202100525


150) R. Iwasaki, K. Ishida, R. Yasuda, K. Nakano, N. Tanibata, H. Takeda, M. Nakayama, N. Watanabe, "Density Functional Theory Studies on Li Metal Electrode/Garnet-Type Li7La3Zr2O12 Solid Electrolyte Interfaces for Application in All-Solid-State Batteries", Phys. Stat. Sol. B, 259, 2100546 (2022)

DOI: 10.1002/pssb.202100546


149) R. Kobayashi, K. Nakano, M. Nakayama, "Non-equilibrium molecular dynamics study on atomistic origin of grain boundary resistivity in NASICON-type Li-ion conductor", Acta Materia. 226, 117596 (2022) 
DOI: 10.1016/j.actamat.2021.117596


148) Y. Sakai, D.Urushihara,T. Asaka, K. Fukuda, Z. Yang, N. Tanibata, H. Takeda, M. Nakayama, "Octahedral tilting and modulation structure in perovskite-related compound La1/3NbO3", Phys. Stat. Sol. B, 259, 2100561 (2022)

DOI: 10.1002/pssb.202100561


147) K. Ishida, N. Tanibata, H. Takeda, M. Nakayama, T. Teranishi, N. Watanabe, "Density Functional Theory and Machine Learning Based Analyses for Improved Surface Stability of a BaTiO3-Coated LiCoO2 Positive Electrode Material", Phys. Stat. Sol. B, 259, 2100561 (2022)

DOI: 10.1002/pssb.202100526


146) D Urushihara, T Asaka, M Harada, S Kondo, M. Nakayama, M Ogino, K. Fukuda, "Synthesis and structural characterization of U-phase,[3Ca2Al (OH) 6][Na (H2O) 6 (SO4) 2· 6H2O] layered double hydroxide", J. Solid State Chem., 306, 122730 (2022) 

DOI: 10.1016/j.jssc.2021.122730


145) M. Nakayama, "Materials informatics for discovery of ion conductive ceramics for batteries", J. Cers. Soc. Jpn,  129, 6, 286-291 (2021) (Feature article)

DOI: 10.2109/jcersj2.21030


144) J Han, S Yagi, H Takeuchi, M. Nakayama, T Ichitsubo, "Catalytic mechanism of spinel oxides for oxidative electrolyte decomposition in Mg rechargeable batteries", J. Mater. Chem. A,  9, 26401-26409 (2021)

DOI: 10.1039/D1TA08115B


143) K. Nakano, N. Tanibata, H. Takeda, R. Kobayashi, M. Nakayama, N. Watanabe, "Molecular Dynamics Simulation of Li-Ion Conduction at Grain Boundaries in NASICON-Type LiZr2(PO4)3 Solid Electrolytes", J. Phys. Chem. C, 125, 23604–23612 (2021)

DOI: 10.1021/acs.jpcc.1c07314


142) H. Kobayashi, K. Samukawa, M. Nakayama, T. Mandai, I. Honma, "Promoting Reversible Cathode Reactions in Magnesium Rechargeable Batteries Using Metastable Cubic MgMn2O4 Spinel Nanoparticles", ACS Applied Nano Materials, 8, 8328-8333 (2021)

DOI: 10.1021/acsanm.1c01519


141) Z. Yang, R. E. Ward, N. Tanibata, H. Takeda, M. M. Nakayama, R. Kobayashi, "Exploring the diffusion mechanism of Li ions in different modulated arrangements of La(1-X)/3LixNbO3 with fitted force fields obtained via a metaheuristic algorithm", Solid State Ionics, 366-367, 115662 (2021) 

DOI: 10.1016/j.ssi.2021.115662


140) R. Jalem, Y. Tateyama, K. Takada, M. Nakayama, "First-Principles DFT Study on Inverse Ruddlesden–Popper Tetragonal Compounds as Solid Electrolytes for All-Solid-State Li+-Ion Batteries",  Chem. Mater., 33, 5859-5871. (2021)

DOI: 10.1021/acs.chemmater.1c00124


139) M. Nakayama, K. Nishii, K. Watanabe, N. Tanibata, H. Takeda, T. Itoh, T. Asaka, "First-principles study of the morphology and surface structure of LaCoO3 and La0.5Sr0.5Fe0.5Co0.5O3 perovskites as air electrodes for solid oxide fuel cells", Sci. Technol. Adv. Mater.: Methods, 1, 24-33 (2021)  



138) T. Teranishi, K. Kozai, S. Yasuhara, S. Yasui, N. Ishida, K. Ishida, M. Nakayama, A. Kishimoto, "Ultrafast charge transfer at the electrode-electrolyte interface via an artificial dielectric layer", J. Power Sources, 494, 229710 (2021)

DOI: 1.1016/j.jpowsour.2021.229710

137) K. Shimokawa  T. Atsumi  N. L. Okamoto  T. Kawaguchi  S. Imashuku  K. Wagatsuma  M. Nakayama  K. Kanamura  T. Ichitsubo, "Structure Design of Long‐Life Spinel‐Oxide Cathode Materials for Magnesium Rechargeable Batteries", Adv. Mater., 33, 2007439 (2021).

DOI: 10.1002/adma.202007539


136) D. Urushihara, T. Asaka, K. Fukuda, M. Nakayama, Y. Nakahira, C. Moriyoshi, Y. Kuroiwa, O. K. Forslund, N. Matsubara, M. Mansson, K. Papadoppoulos, Y. Sassa, K. Ohishi, J. Sugiyama, Y. Matsushita, H. Sakurai, "Structural Transition with a Sharp Change in the Electrical Resistivity and Spin−Orbit Mott Insulating State in a Rhenium Oxide, Sr3Re2O9", Inorg. Chem., 60, 2, 507–514 (2021). [Link]


135) Z. Yang, S. Suzuki, N. Tanibata, H. Takeda, M. Nakayama, M. Karasuyama, I. Takeuchi, "Efficient Experimental Search for Discovering a Fast Li-Ion Conductor from a Perovskite-Type LixLa(1–x)/3NbO3 (LLNO) Solid-State Electrolyte Using Bayesian Optimization", J. Phys. Chem. C, 125, 1, 152–160 (2021). [Link]


134) N. Tanibata, M. Kato, S. Takimoto, H. Takeda, M. Nakayama, H. Sumi, "High Formability and Fast Lithium Diffusivity inMetastable Spinel Chloride for Rechargeable All-Solid-StateLithium-Ion Batteries", Adv. Ener. & Sustain. Res. 1, 2000025(1-7) (2020) [Link]


133) R. Kobayashi, Y. Miyaji, K. Nakano, M. Nakayama, "High-throughput production of force-fields for solid-state electrolyte materials", APL Materials, 8, 081111 (2020) [Link]


132) M. Harada, H. Takeda, S. Suzuki, K. Nakano, N. Tanibata, M. Nakayama, M. Karasuyama, I. Takeuchi, "Bayesian-optimization-guided experimental search of NASICON-type solid electrolytes for all-solidstate Li-ion batteries", J. Mater. Chem. A. 8, 15103–15109 (2020) [Link]


131) H. Kobayashi, T. Makimoto, Y. Ogasawara, K. Harada, M. Nakayama, M. Hibino, T. Kudo, N.Mizuno , K. Yamaguchi, "Universal solid-state oxygen redox in antifluorite lithium oxides via transition metal doping", Mater. Adv. 1, 1301-1306,  (2020) [Link]


130) N. Tanibata, S. Takimoto, K. Nakano, H. Takeda, M. Nakayama, H. Sumi, "Metastable Chloride Solid Electrolyte with High Formability for Rechargeable All-Solid-State Lithium Metal Batteries", ACS Materials Lett., 2, 880-886 (2020) [Link]


129)  Z. Yang, R. Ward, N. Tanibata, H. Takeda, M. Nakayama, T. Asaka, "Arrangement in La1/3NbO3 Obtained by First-Principles Density Functional Theory with Cluster Expansion and Monte Carlo Simulation", J. Phys. Chem. C,  124, 9746-9754 (2020) [Link]


128)  K. Nakano, Y. Noda, N. Tanibata, H. Takeda, M. Nakayama, R. Kobayashi, I. Takeuchi, "Exhaustive and Informatics-Aided Search for Fast Li-Ion Conductor with NASICON-Type Structure Using Material Simulation and Bayesian Optimization", APL Materials,  8, 041112 (2020) [Link]


127)  Y. Kobayashi, M. Sawamura, S. Kondo, M. Harada, Y. Noda, M. Nakayama, S. Kobayakawa, W. Zhao, A. Nakao, A.Yasui, H.B. Rajendra, K.Yamanaka, T. Ohta, N. Yabuuchi, “Activation and stabilization mechanisms of anionic redox for Li storage applications: Joint experimental and theoretical study on Li2TiO3–LiMnO2 binary system“, Material Today, 37, 43-55 (2020) [Link]


126) T. Sudayama,   K. Uehara,   T. Mukai,   D. Asakura,   X.-M. Shi,   A. Tsuchimoto,   B. Mortemard de Boisse,   T. Shimada,   E. Watanabe,   Y. Harada,   M. Nakayama,   M. Okubo,  A. Yamada, "Multiorbital Bond Formation for Stable Oxygen-Redox Reaction in Battery Electrodes", Ener. Env. Sci. 13, 1492-1500 (2020) [Link]


125) H. Takeda, K. Nakano, N. Tanibata,  M. Nakayama, "Novel  Mg-ion conductive oxide of μ-cordierite Mg0.6Al1.2Si1.8O6", Sci. Technol. Adv. Mater. 21, 131-138 (2020) [Link]


124) N. Tanibata, R. Morimoto, K. Nishikawa, H. Takeda, M. Nakayama "Asymmetry in the solvation-desolvation resistance for Li metal batteries", Anal. Chem.  92, 5, 3499-3502 (2020) [Link]


123) M. Nakayama, K. Ishida, K. Watanabe, N. Tanibata, H. Takeda, H. Maeda, T. Kasuga, "First-principles Density Functional Theory Calculations for Formic Acid Adsorption onto Hydro-garnet Compounds", ACS Omega, 5, 4083-4089 (2020) [Link]


122) Y. Noda, M. Otake, M. Nakayama, "Descriptors for dielectric constants of perovskite-type oxides by materials informatics with first-principles density functional theory", Sci. Technol. Adv. Mater.,  21, 92-99 (2020) [Link]


121) K. Nakano, Y. Noda, T. Tanibata, M. Nakayama, K. Kajihara, K. Kanamura, "Computational investigation of the Mg-ion conductivity and phase stability of MgZr4(PO4)6", RSC Advances, 9, 12590-12595 (2019) [Link]


120) Y. Idemoto, T. Takahashi, N. Ishida, M. Nakayama, N. Kitamura, "Synthesis, Crystal Structure Analysis, and Electrochemical Properties of Rock-Salt Type MgxNiyCozO2 as a Cathode Material for Mg Rechargeable Batteries", Inorg. Chem., 58, 9, 5664-5670 (2019) [Link]


119) K. Shimokawa,  T. Atsumi,  M. Harada,  R. E. Ward,  M. Nakayama,  Y. Kumagai,  F. Oba,  N. L. Okamoto,  K. Kanamura  T. Ichitsubo, "Zinc-Based Spinel Cathode Materials for Magnesium Rechargeable Batteries: Toward Reversible Spinel–Rocksalt Transition", J. Mater. Chem. A, 7, 12225-12235  (2019) [Link]


118) M. Nakayama, K. Kanamori,  K. Nakano,  R. Jalem, I. Takeuchi, H. Yamasaki, "Data‐Driven Materials Exploration for Li‐ion Conductive Ceramics by Exhaustive and Informatics‐Aided Computations", Chem. Record, 19, 771-778 (2019)  [Link] (feature article)


117) Y. Inaguma, A. Aimi, D. Mori, T. Katsumata, M. Ohtake, M. Nakayama, M. Yonemura, "High-Pressure Synthesis, Crystal Structure, Chemical Bonding, and Ferroelectricity of LiNbO3-Type LiSbO3", Inorg. Chem.  57, 15462-15473 (2018) [Link]


116) N. Tanibata, Y. Kondo, S. Yamada, M. Maeda, H. Takeda, M. Nakayama, T. Asaka, A. Kitajou S. Okada, "Nanotube-structured Na2V3O7 as a Cathode Material for Sodium-Ion Batteries with High-rate and Stable Cycle Performances" Sci. Rep. 8, 17199 (2018) [Link


115) H. Shiiba, N. Zettsu, M. Yamashita, H. Onodera, R. Jalem, M. Nakayama, K. Teshima, "Molecular Dynamics Studies on the Lithium Ion Conduction Behaviors Depending on Tilted Grain Boundaries with Various Symmetries in Garnet-Type Li7La3Zr2O12", J. Phys. Chem. C, 122, 21755–21762 (2018) [Link]


114) Y. Noda, K. Nakano, M. Otake, R. Kobayashi, M. Kotobuki L. Lu, M. Nakayama, "Research Update: Ca doping effect on the Li-ion conductivity in NASICON-type solid electrolyte LiZr2(PO4)3: A first-principles molecular dynamics study", APL Materials, 6, 060702 (2018) [Link]


113)  中山将伸, 中村友昭, 大城隆之, 西井克弥, 渡邉健太郎, 伊藤孝憲, "材料シミュレーション・多変量解析・遺伝的アルゴリズムによるペロブスカイト型酸化物の酸素拡散機構の解析", 燃料電池, 17, 70-78 (2018) (in Japanese) [Link


112) R. Jalem, K. Kanamori, I. Takeuchi, M. Nakayama, H. Yamasaki, T. Saito, "Bayesian-Driven First-Principles Calculations for Accelerating Exploration of Fast Ion Conductors for Rechargeable Battery Application", Sci. Rep., 8, 5845 (2018) [Link


111) H. Maeda, Y. Kurosaki, M. Nakayama, E. H. Ishida, T. Kasuga, "Adsorption behaviour of hydrogarnet for humic acid", R. Soc. Open Sci., 5, 172023 (2018) [Link]


110) J. Koettgen, S. Grieshammer, P. Hein, B. O. H. Grope, M. Nakayama, M. Martin, "Understanding the ionic conductivity maximum in doped ceria: trapping and blocking", Phys. Chem. Chem. Phys. 20, 14291-14321 (2018) [Link] (perspective article) 


109) R. Jalem, M. Nakayama, Y. Noda, T. Le, I. Takeuchi, Y. Tateyama, H. Yamasaki, "A general representation scheme for crystalline solids based on Voronoi-tessellation real feature values and atomic property data", Sci. Technol. Adv. Mater., 19, 231-242 (2018) [Link]


108) T. Okubo, K. Himoto, K. Tanishima, S. Fukuda, Y. Noda, M. Nakayama, K. Sugimoto, M. Maekawa, T. Kuroda-sowa, "Crystal Structure and Band-Gap Engineering of a Semiconducting Coordination Polymer Consisting of Copper(I) Bromide and a Bridging Acceptor Ligand", Inorg. Chem. 57, 2373–2376 (2018) [Link]


107) N. Zettsu, H. Shiiba, H. Onodera, K. Nemoto, T. Kimijima, K. Yubuta, M. Nakayama, K. Teshima, "Thin and Dense Solid-solid Heterojunction Formation Promoted by Crystal Growth in Flux on a Substrate", Sci. Rep. 8, 96 (2018) [Link]


106) Y. Noda, K. Nakano, H. Takeda, M. Kotobuki, L. Lu, M. Nakayama, "Computational and Experimental Investigations of the Electrochemical Stability and Li-Ion Conduction Mechanism of LiZr2(PO4)3", Chem. Mater.,29, 8983-8991 (2017) [Link]


105) K. Sato, M. Nakayama, Al. M. Glushenkov, T. Mukai, Y. Hashimoto, K. Yamanaka, M. Yoshimura, T. Ohta, N. Yabuuchi, "Na-Excess Cation-Disordered Rocksalt Oxide: Na1.3Nb0.3Mn0.4O2", Chem. Mater., 29, 5043-5047 (2017) [Link]


104) M. Nakayama, N. Nishimura, Y. Kondo, H. Takeda, T. Kasuga, "Laplace Transform Impedance Analysis in the Two-Phase Coexistence Reaction of Spinel Li1+xMn2O4 Positive Electrode", J. Solid State Electrochemistry, 21, 1137-1143  (2017) [Link]


103) N. Yabuuchi, M. Nakayama, M. Takeuchi, S. Komaba, Y. Hashimoto, T. Mukai, H. Shiiba, K. Sato, Y. Kobayashi, A. Nakao, M. Yonemura, K. Yamanaka, K. Mitsuhara, T. Ohta, "Origin of stabilization and destabilization in solid-state redox reaction of oxide ions for lithium-ion batteries", Nature Commun. 7, 13814 (2016) [Link]



102) T. Itoh, M. Mori, Y. Idemoto, H. Imai, M. Nakayama, "Annealing effect on phase stability of doped zirconia using experimental and computational studies", Solid State Ionics, 297, 20-28 (2016) [Link]


101) R. Jalem, Y. Morishita, T. Okajima, H. Takeda, Y. Kondo, M. Nakayama, T. Kasuga, " Experimental and First-Principles DFT Study on the Electrochemical Reactivity of Garnet-Type Solid Electrolytes with Carbon ", J. Mater. Chem. A. 4, 14371-14379, (2016) [Link]


100) K. Kubota, T. Asari, H. Yoshida, N. Yabuuchi, H. Shiiba, M. Nakayama, S. Komaba, "Understanding the Structural Evolution and Redox Mechanism of a NaFeO2–NaCoO2 Solid Solution for Sodium-Ion Batteries", Adv. Funct. Mater. 26, 6047–6059 (2016) [Link]


99) M. Hojamberdiev, E. Zahedi, E. Nurlaela, K. Kawashima, K. Yubuta, M. Nakayama, H. Wagata, T. Minegishi, K. Domen, K. Teshima, " The cross-substitution effect of tantalum on the visible-light-driven water oxidation activity of BaNbO2N crystals grown directly by an NH3-assisted flux method ", J. Mater. Chem. A, 4, 12807-12817 (2016) [Link]


98) K. Kawashima, M. Hojamberdiev, H. Wagata, M. Nakayama, K. Yubuta, S. oishi, K. Domen, K. Teshima, ”Amount of tungsten dopant influencing the photocatalytic water oxidation activity of LaTiO2N crystals grown directly by an NH3-assisted flux method”, Catal. Sci. Technol. 6, 5389-5396 (2016) [Link]


97) S. Grieshammer, M. Nakayama, M. Martin, "Association of defects in doped non-stoichiometric ceria from first principles", Phys. Chem. Chem. Phys. 18, 3804-3811 (2016) [Link]


96) R. Jalem, R. Natsume,  M. Nakayama, T. Kasuga, "First-Principles Investigation of the Na+ Ion Transport Property in Oxyfluorinated Titanium (IV) Phosphate Na3Ti2P2O10F", J. Phys. Chem. C, 120,1438–1445 (2016) [Link]


95) M. Nakayama, S.Yamada, R. Jalem, T. Kasuga, "Density functional studies of olivine-type LiFePO4 and NaFePO4 as positive electrode materials for rechargeable lithium and sodium ion batteries", Solid State Ionics, 286, 40-44 (2016) [Link]


94) M. Nakayama, M. Kimura, R. Jalem, T. Kasuga, "Efficient automatic screening for Li ion conductive inorganic oxides with bond valence pathway models and percolation algorithm", Jpn. J. Appl. Phys. 55, 01AH05 (2016) [Link]


93) H. Sumi, T. Ohshiro, M. Nakayama, T. Suzuki, Y. Fujishiro, "Prevention of Reaction between (Ba,Sr)(Co,Fe)O3 Cathodes and Yttria-stabilized Zirconica Electrolytes for Intermediate-temperature Solid Oxide Fuel Cells", Electrochim Acta., 184, 403-409 (2015) [Link]


92) R. Jalem, M. Nakayama, W. Manalastas, J. A. Kilner, R. W. Grimes, T. Kasuga, K. Kanamura, "Insights into the Lithium-Ion Conduction Mechanism of Garnet-Type Cubic Li5La3Ta2O12 by ab-Initio Calculations", J. Phys. Chem. C, 119, 20783–20791 (2015) [Link]


91) N. Yabuuchi, M. Takeuchi, M. Nakayama, H. Shiiba, M. Ogawa, K. Nakayama, T. Ohta, D. Endo, T. Ozaki, T. Inamasu, K. Sato, S. Komaba, "High-capacity electrode materials for rechargeable lithium batteries: Li3NbO4-based system with cation-disordered rocksalt structure", Proc. Nat. Acad. Sci., 112, 7650-7655, (2015) [Link]


90) R. Jalem, M. Kimura, M. Nakayama, T. Kasuga, "Informatics-aided DFT Study on the Li ion Transport of Tavorite-type LiMTO4F (M3+-T5+, M2+-T6+)", J. Chem. Inform. Model. 55, 1158–1168 (2015) [Link]


89) H. Shiiba, N. Zettsu, M. Nakayama, S. Oishi, K. Teshima, "Defect Formation Energy in Spinel LiNi0.5Mn1.5O4-δ Using Ab Initio DFT Calculations", J. Phys. Chem. C, 119, 9117-9124 (2015) [Link]


88) R. Jalem, M. Rushton, W. Manalastas, M. Nakayama, T. Kasugga, J. A. Kilner, R. W. Grimes, "Effects of Gallium Doping in Garnet-Type Li7La3Zr2O12 Solid Electrolytes", Chem. Mater. 27, 2821-2831 (2015) [Link]


87) K. Kubota, I. Ikeuchi, T. Nakayama, C. Takei, N. Yabuuchi, H. Shiiba, M. Nakayama, S. Komaba, "New Insight into Structural Evolution in Layered NaCrO2 during Electrochemical Sodium Extraction", J. Phys. Chem. C 119, 166-175 (2014) [Link]


86) T. Oine, H. Maeda, T. Tsuzuki, M. Nakayama, T. Kasuga, J. Solid State Electrochem., "Relationship between electrical conductivities and structure of hybrid materials derived from mixtures of zinc phosphate glasses with different phosphate-chain lengths and benzimidazole", J. Solid State Electrochem. 19, 907-912 (2014) [Link]


85) M. Nakayama, H. Taki, T. Nakamura, S. Tokuda, R. Jalem, T. Kasuga,  "Combined Computational and Experimental Study of Li Exchange Reaction at the Surface of Spinel LiMn2O4 as a Rechargeable Li-ion Battery Cathode", J. Phys. Chem. C 118, 27245–27251 (2014) [Link]


84) R. Jalem, M. Nakayama, T. Kasuga,  "Alkali Ion Transport in Tavorite-Type ABTO4X (A: Li, Na; B-T: Al-P, Mg-S; X: F)", Electrochem., 82, 851-854 (2014) [Link]


83) H. Maeda, Y. Kurosaki, T. Nakamura,  M. Nakayama, E. H. Ishida, T. Kasuga, "Control of chemical composition of hydrogrossular prepared by hydrothermal reaction", Mater. Lett., 131, 132-134, (2014) [Link]


82) I. Kagomiya, K. Jimbo, K. Kakimoto, M. Nakayama, O. Masson "Oxygen vacancy formation and the ion migration mechanism in layered perovskite (Sr,La)3Fe2O7-d", Phys. Chem. Chem. Phys., 16, 10875-10882  (2014) [Link


81) O. Noked, A. Melchior, R. Shuker, S. Chizawa, H. P. Liermann, B. J. Kennedy, M. Nakayama, E. Sterer. High Pressure structural studies of LixLa1/3NbO3 (x=1/6,1/3,1/2,2/3), Phys. Chem. Minerals, 41, 333-340 (2014) [Link]


80) Y. Inaguma, A. Aimi, Y. Shirako, D. Sakurai, D. Mori, H. Kojitani, M. Akaogi, M. Nakayama, "High-Pressure Synthesis, Crystal Structure, Phase Stability relations of a LiNbO3-Type Polar Titanate ZnTiO3 and its Reinforced Polarity by Second-Order Jahn-Teller Effect ", J. Am. Chem. Soc., 136, 2748–2756 (2014) [Link]


79) R. Jalem, M. Nakayama, T. Kasuga, "An Efficient Rule-Based Screening Approach for Discovering Fast Lithium Ion Conductors Using Density Functional Theory and Artificial Neural Networks ", J. Mater. Chem. A, 2, 720-734 (2014) [Link]


78) M. Nakayama, R. Jalem, T. Kasuga, "Electronic Structure of Spinel-type LiNi1/2Ge3/2O4 and LiNi1/2Mn3/2O4 as Positive Electrodes for Rechargeable Li Ion Batteries Studied by First-Principles Density Functional Theory",Solid State Ionics. 262, 74-76 (2013)  [Link]


77) R. Jalem, M. Nakayama, T. Kasuga, "Lithium Ion Conduction in Tavorite-Type LiMXO4F (M-X: Al-P, Mg-S) Candidate Solid Electrolyte Materials", Solid State Ionics, 262, 589–592 (2013)  [Link]


76) H. Shiiba, C. L. Bishop, M. J. D Rushton, M. Nakayama, M. Nogami, J. A. Kilner, R. W. Grimes, "Effect of A-site Cation Disorder on Oxygen Diffusion in Perovskite-type Ba0.5Sr0.5Co1-xFexO2.5", J. Mater. Chem. A, 1, 10345-10352 (2013) [Link]


75) M. Nakayama, T. Okajima, Y. Yamamoto, S. Baba, K. Iizuka, M. Nogami, D. Mochizuki, T. Kiguchi, S. Kuroki, "Fabrication and Electrochemical Performance of Lithium Polymer Battery Using Mesoporous Silica/Polymer Hybrid Electrolyte", J. Ceram. Soc. Jpn. 121, 723-729 (2013) [Link]


74) M. Nakayama, S. Hotta, T. Nakamura, T. Kasuga, "Morphology and surface structure of cubic BaTiO3 using first-principles Density Functional Theory", J. Ceram. Soc. Jpn. 121, 611-613, (2013) [Link]


73) H. Shiiba, M. Nakayama, T. Kasuga, R. Grimes, J. Kilner , "Calculation of Arrangement of Oxygen Ions and Vacancies in Double Perovskite GdBaCo2O5+d by First-principles DFT with Monte Carlo Simulations", Phys. Chem. Chem. Phys., 15, 10494-10499 (2013). [Link]


72) R. Jalem, Y. Yamamoto, H. Shiiba, M. Nakayama, H. Munakata, T. Kasuga, K. Kanamura, "A Concerted Migration Mechanism in the Li Ion Dynamics of Garnet-Type Li7La3Zr2O12", Chem. Mater., 25, 425-430 (2013) [Link]


71) M. Nakayama, M. Fukumine, M. Wakihara, "First-Principles Study of Lithium Ion Migration in Lithium Transition Metal Oxides with Spinel Structure", Phys. Chem. Chem. Phys., 14, 13963-13970 (2012) [Link]


70) R. Jalem, Y. Mochizuki, K. Nobuhara, M. Nakayama, M. Nogami, "Global Minimum Structure Search in LixCoO2 Composition Using Hybrid Evolutionary Algorithm", Phys. Chem. Chem. Phys., 14, 13095-13100 (2012) [Link]


69) M. Nakayama, M. Kotobuki, H. Munakata, M. Nogami, K. Kanamura, "First-principles density functional calculation of electrochemical stability of fast Li ion conducting garnet-type oxides", Phys. Chem. Chem. Phys., 14, 10008-10014 (2012) [Link]


68) M. Nogami, A. Kato, M. Nakayama , G. Lakshminarayana, "Proton conduction in ionic liquid-modified P2O5-SiO2 glasses ", J. Non-cryst. Solids, 358, 34953500 (2012) [Link]


67) R. Jalem, T. Aoyama, M. Nakayama, M. Nogami, "Multivariate Method-Assisted Ab Initio Study of Olivine-Type LiMXO4 (Main Group M2+-X5+ and M3+-X4+) Compositions as Potential Solid Electrolytes", Chem. Mater., 24, 1357-1364 (2012) [Link]


66) T. Itoh, M. Nakayama, "Using in situ X-ray absorption spectroscopy to study the local structure and oxygen ion conduction mechanism in (La0.6Sr0.4)(Co0.2Fe0.8)O3-d", J. Solid State Chem., 192, 3846(2012) [Link]


65) M. Nakayama, H. Oshima, M. Nogami, M. Martin, "Concerted Migration Mechanism of Mixed Oxide Ion and Electron Conduction in Reduced Ceria Studied by First-Principles Density Functional Theory", Phys. Chem. Chem. Phys., 14, 6079-6084 (2012) [Link]


64) B. O. H. Grope, T. Zacherle, M. Nakayama, M. Martin, "Oxygen ion conductivity of doped ceria: A Kinetic Monte Carlo study", Solid State Ionics, 225, 476483 (2012) [Link]


63) T. Itoh, S. Shirasaki, H. Ofuchi, S. Hirayama, T. Honma, M. Nakayama, "Oxygen partial pressure dependence of in situ X-ray absorption spectroscopy at the Co and Fe K edges for (La0.6Sr0.4)(Co0.2Fe0.8)O3d", Solid State Commun. 152, 278-283 (2012) [Link]


62) M. Nakayama, K. Iizuka, H. Shiiba, S. Baba, M. Nogami, "Asymmetry in Anodic and Cathodic Porlariztion Profile for LiFePO4 Positive Electrode in Rechargeable Li Ion Battery", J. Ceram. Soc. Jpn. 119, 692-686 (2011) [Link]


61) R. Jalem, R. Koike, Y. Yang, M. Nakayama, M. Nogami, "Electrochemical Characterization of a porous Pt nanoparticle "Nanocube-Mosaic" prepared by a modified polyol method with HCl addition", Nano Research. 4, 746-758 (2011) [Link]


60) M. Nakayama, Y. Sugiura, T. Hayakawa, M. Nogami, "Novel Proton Conductor of Imidazole?Aluminum Phosphate Hybrids in Solid State", Phys. Chem. Chem. Phys. 13, 9439-9444 (2011) [Link]


59) J. Cabana, J. Shirakawa, M. Nakayama, M. Wakihara, C. P. Grey, "Effect of ball-milling and lithium insertion on the lithium mobility and structure of Li3Fe2(PO4)3", J. Mater. Chem., 21, 10012-10020 (2011) [Link]


58) M. Nakayama, S. Wada, S. Kuroki, M. Nogami, "Factors Affecting Cyclic Durability of All-Solid-State Lithium Polymer Batteries Using Poly(ethylene oxide)-Based Solid Polymer Electrolytes", Energy & Environmental Science, 3, 1995-2002 (2010) [Link]


57) M. Nogami, H. Shiiba, G. A. Kleine, M. Nakayama, T. Hayakawa, "Hydrogen Gas Permeation Through Al2O3-SiO2 Glasses Containing Metal Ions", J. Am. Ceram. Soc. 93, 3752-3756 (2010) [Link]


56) H. Shiiba, M. Nakayama, M. Nogami, "Ionic conductivity of Lithium in spinel-type Li4/3Ti5/3O4-LiMg1/2Ti3/2O4 solid-solution system", Solid State Ionics, 181, 994-1001, (2010) [Link]


55) M. Nakayama, M. Nogami, "First-Principles Study on Phase Transition Induced by Charge Ordering of Mn3+/Mn4+ in Spinel LiMn2O4", Solid State Commun. 150, 1329-1333, (2010) [Link]


54) T.Rajkumar, M. Nakayama, M. Nogami, "Ab initio prediction for the ionic conduction of lithium in LiInSiO4 and LiInGeO4 Olivine Materials", Solid State Commun. 150, 693-696, (2010). [Link]


53) M. Nakayama, M. Nogami, M. Yoshida, T. Katsumata, Y. Inaguma, "First-Principles Studies on Novel Polar Oxide ZnSnO3; Pressure-induced Phase Transition and Electric Properties", Adv. Mater. 22, 2579-2582, (2010) [Link]


52) C. Koga, S. Wada, M. Nakayama, "All solid-state lithium polymer secondary batteries using spinel Li4/3Ti5/3O4 as an active material", Electrochim Acta. 55, 2561-2566 (2010). [Link]


51) M. Nakayama, A. Shirasawa, T. Saito, "Arrangement of La and Vacancies in La2/3TiO3 Predicted by First-Principles Density Functional Calculation with Cluster Expansion and Monte Carlo simulation", J. Ceram. Soc. Jpn. 117, 911-916 (2009) [Link]


50) F. Kaneko, S. Wada, M. Nakayama, M. Wakihara, S. Kuroki, "Dynamic Transport for Li-conductive Polymer Electrolytes Plasticized with PEG-borate/aluminate ester by NMR Combined with AC Impedance Measurements", ChemPhysChem, 10, 1911-1915 (2009) [Link]


49) T.J. Patey, R. Buchel, M. Nakayama, P. Novak, "Electrochemistry of LiMn2O4 nanoparticles made by flame spray pyrolysis", Phys. Chem. Chem. Phys., 11, 3756-3761 (2009) [Link]


48) M. Nakayama, M. Martin, "First-principles Study on Defect Chemistry and Migration of Oxide Ions in Ceria Doped with Rare-earth Cations", Phys. Chem. Chem. Phys., 11, 3241-3249 (2009) [Link]


47) F. Kaneko, S. Wada, M. Nakayama, M. Wakihara, J. Koki, S. Kuroki, "Capacity Degradation Mechanism in All Solid-State Lithium Polymer Secondary Batteries Using PEG-borate/aluminate ester as Plasticizer for Polymer Electrolytes", Adv. Funct. Mater., 19, 918-925 (2009) [Link]


46) W. Cho, W. Ra, T. Kashiwagi, M. Nakayama, M. Wakihara, Y. Kobayashi, H. Miyashiro, "Relationship between Electrochemical Behavior and Li/Vacancy Arrangement in Ramsdellite type Li2+xTi3O7", Electrochim. Acta, 54, 1842-1850 (2009) [Link]


45) M. Nakayama, M. Wakihara, "第一原理バンド計算によるリチウムイオン電池正極材料LiMPO4(M=Mn, Fe,Co, Ni)のバルク特性の研究", (“Ab initio DFT studies on Olivine-type LiMPO4 (M=Mn, Fe, Co, Ni) electrode materials for Lithium ion battery"), Electrochemistry, 76, 752 (2008) (in Japanese) [Link]


44) M. Kaneko, M. Nakayama, Y. Wakizaka, K. Kanamura, M. Wakihara, "Enhancement of Electrochemical Ion/Electron Transfer Reaction at Solid|Liquid Interface by Polymer Coating on Solid Surface", Electrochim. Acta, 53, 8196-8202 (2008) [Link]


43) M. Nakayama, S. Matsuno, J. Shirakwa, M. Wakihara, "First-Principles Study on Phase Stability in LixCuSb with Heusler-type Structure", J. Electrochem. Soc. 155, A505-A511 (2008) [Link]


42) S. Matsuno, M. Noji, M. Nakayama, M. Wakihara, Y. Kobayashi, H. Miyashiro, "Dynamics of Phase Transition in Li-Cu-Sb Anode Material for Rechargeable Lithium Ion Battery", J. Electrochem. Soc. 155, A15-A157 (2008) [Link]


41) S. Matsuno, M. Nakayama, M. Wakihara, "Anode Material of CoMnSb for Rechargeable Li-ion battery", J. Electrochem. Soc., 155, A61-A65 (2008) [Link]


40) Y. Kobayashi, Y. Mita, S. Seki, Y. Ohno, H. Miyashiro, M. Nakayama, M. Wakihara, "Configurational Entropy of Lithium Manganese Oxide and Related Materials, LiCryMn2-yO4 (y=0,0.3)", J. Electrochem. Soc., 155, A14-A19 (2008) [Link]


39) Z. Bakenov, M. Nakayama, M. Wakihara, I. Taniguchi, "Lithium AlPO4 Composite Polymer Battery with Nanostructured LiMn2O4 Cathode", J. Solid State Electrochem., 12, 295-302, (2007) [Link]


38) F. Kaneko, Y. Masuda, M. Nakayama, M. Wakihara, "Electrochemical

Performances of Lithium Ion Battery Using Alkoxides of Group 13 as Electrolyte Solvent", Electrochimica Acta, 53, 549-554 (2007) [Link]


37) Z. Bakenov, M. Nakayama, M. Wakihara, "A Nonflammable Lithium Polymer Battery with High Performance for Elevated Temperature Applications", Electrochem. Solid-State Lett. 10, A208-A211 (2007) [Link]


36) Y. Masuda, M. Nakayama, M. Wakihara, "Fabrication of All Solid-State Lithium Polymer Secondary Batteries Using PEG-borate/aluminate ester as Plasticizer for Polymer Electrolyte", Solid State Ionics, 178, 981-986 (2007) [Link]


35) S. Matsuno, M. Noji, T. Kashiwagi, M. Nakayama, M. Wakihara, "Construction of the Ternary Phase Diagram in Li-Cu-Sb System as Anode Material for Lithium Ion Battery", J. Phys. Chem. C, 111, 7548-7553 (2007) [Link]


34) J. Shirakawa, M. Nakayama, M. Wakihara, Y. Uchimoto, "Changes in Electronic Structure upon Lithium Insertion into Fe2(SO4)3 and Fe2(MoO4)3 Investigated by X-ray Absorption Spectroscopy", J. Phys. Chem. B, 111, 1424-1430 (2007) [Link]


33) M. Kaneko, M. Nakayama, M. Wakihara, "Lithium-ion conduction in elastomeric binder in Li-ion batteries", J. Solid State Electrochem. 11, 1071-1076 (2006) [Link]


32) M. Nakayama, K. Miwa, H. Ikuta, H. Hinode, M. Wakihara, "Electronic Structure of Intercalation Compounds of CoxNbS2", Chem. Mater. 18, 4996-5001 (2006) [Link]


31) W. Cho, W. Ra, J. Shirakawa, M. Nakayama, M. Wakihara, "Synthesis and electrochemical properties of nonstoichiometric LiAlxMn2-xO4-<delta> as cathode materials for rechargeable lithium ion battery", J. Solid State Chem. 179, 3534-3540 (2006) [Link]


30) J. Shirakawa, M. Nakayama, M. Wakihara, Y. Uchimoto, "Changes in Electronic Structure upon Li Insertion Reaction of monoclinic Li3Fe2(PO4)3", J. Phys. Chem. B 110, 17743-17750 (2006) [Link]


29) M. Nakayama, J. Shirakawa, M. Wakihara, "Ab initio Density Functional Study on Changes in Local Structure in Perovskite Compund, LixLa1/3NbO3", Solid State Ionics, 177, 1259-1266 (2006) [Link]


28) Y. Masuda, M. Seki, M. Nakayama, M. Wakihara, H. Mita, "Study on Ionic Conductivity of Polymer Electrolyte Plasticized with PEG-Aluminate Ester for Rechargeable Lithium Ion Battery", Solid State Ionics, 177, 843-846 (2006) [Link]


27) J. Shirakawa, M. Nakayama, Y. Uchimoto, M. Wakihara, "Multiple Scattering Calculation for Co K-edge XANES Spectra of Nanometer Scale Metal Deposited during Li Insertion into LiCoVO4", Electrochem. Solid State Lett. 9, A200-A202 (2006) [Link]


26) T. Kashiwagi, M. Nakayama, K. Watanabe, M. Wakihara, Y. Kobayashi, H. Miyashiro, "Relationship between the Electrochemical Behavior and Li Arrangement in LixMyMn2-yO4 (M=Co, Cr) with Spinel Structure", J. Phys. Chem. B., 110, 4998-5004 (2006) [Link]


25) W. Ra, M. Nakayama, W. Cho, M. Wakihara, Y. Uchimoto, "Electronic and local structural changes in Li2+xTi3O7 ramsdellite compounds upon electrochemical Li-ion insertion reactions by X-ray absorption spectroscopy", Phys. Chem. Chem. Phys., 8, 882-889 (2006) [Link]


24) H. Miyashiro, A. Yamanaka, M. Tabuchi, S. Seki, M. Nakayama, Y. Ohno, Y. Kobayashi, Y. Mita, A. Usami, M. Wakihara, "Improvement of Degradation at Elevated Temperature and at High State-of-Charge Storage by ZrO2 Coating on LiCoO2", J. Electrochem. Soc., 153, A348-A353 (2006) [Link]


23) H. Miyashiro, Y. Kobayashi, S. Seki, Y. Mita, A. Usami, M. Nakayama, M. Wakihara, "Fabrication of All-Solid-State Lithium Polymer Secondary Batteries Using Al2O3-Coated LiCoO2", Chem. Mater. 17, 5603-5605 (2005) [Link]


22) M. Nakayama, M. Wakihara, Y. Kobayashi, H. Miyashiro, "Investigation on the Arrangement of Lithium Ions in LixLa1/3NbO3 with Perovskite Structure", J. Phys. Chem. B., 109, 14648-14653 (2005) [Link]


21) M. Nakayama, S. Goto, Y. Uchimoto, M. Wakihara, Y. Kitajima, T. Miyanaga, I. Watanabe, "X-Ray Absorption Spectroscopic Study on Electron Exchange in Li1-xCoPO4 Electrodes as 4.8 V Positive Electrodes for Rechargeable Lithium Ion Batteries ", J. Phys. Chem. B., 109, 11197-11203 (2005) [Link]


20) M. Nakayama, T. Usui, Y. Uchimoto, M. Wakihara, M. Yamamoto, "Changes in Electronic Structure upon Lithium Insertion into the A-Site Deficient Perovskite Type Oxides (Li,La)TiO3 ", J. Phys. Chem. B, 109, 4135-4143 (2005). [Link]


19) W. Ra, M. Nakayama, Y. Uchimoto, M. Wakihara, "Experimental and Computational Study of the Electronic Structural Changes in LiTi2O4 Spinel Compounds upon Electrochemical Li Insertion Reactions", J. Phys. Chem. B, 109, 1130-1134, (2005). [Link]


18) M. Nakayama, Y. Uchimoto, M. Wakihara, "Investigation on cycleability in LixLa1/3NbO3 electrode material for rechargeable lithium ion battery", J. Power Sources, 146, 674-677 (2005) [Link]


17) M. Nakayama, S. Goto, Y. Uchimoto, M. Wakihara, Y. Kitajima, "Changes in Electronic Structure between Cobalt and Oxide Ions of Lithium Cobalt Phosphate as 4.8 V Positive Elecrode Material", Chem. Mater.,16, 3399-3401 (2004) [Link]


16) W. Ra, M. Nakayama, H. Ikuta, Y. Uchimoto, M. Wakihara, "X-ray absorption spectroscopy study on electronic structure of Li-excess spinel Li1+xTi2-xO4 (0<x<0.33)", Appl. Phys. Lett., 84, 4364-4366 (2004) [Link]


15) M. Nakayama, H. Ikuta, Y. Uchimoto, M. Wakihara, "Relationship between the Li ionic conduction and the local structures in LiyLa(1-y)/3NbO3", Appl. Phys. Lett., 84, 4227-4229 (2004) [Link]


14) M. Nakayama, M. Kaneko, Y. Uchimoto, M. Wakihara, K. Kawamura, "Molecular Dynamics Simulations of LiCoyMn2-yO4 Cathode Materials for Rechargeable Li Ion Batteries", J. Phys. Chem. B, 108, 3754-3759, (2004). [Link]


13) M. Nakayama, K. Imaki, Y. Uchimoto, M. Wakihara, "Changes in electronic structure upon lithium insertion reaction into the A-site deficient Perovskite type oxides, Gd1/3TaO3: Part2. ab initio calculations", Solid State Ionics, 172, 77-80 (2004) [Link]


12) K. Imaki, M. Nakayama, Y. Uchimoto, M. Wakihara, "Changes in electronic structure upon lithium insertion reaction into the A-site deficient Perovskite type oxides, Gd1/3TaO3: Part1. XAS measurements", Solid State Ionics, 172, 73-76 (2004) [Link]


11) J. Shirakawa, M. Nakayama, H. Ikuta, Y. Uchimoto, M. Wakihara, "Lithium Insertion/Removal Mechanism of LiCoVO4 Lithium Ion Cells", Electrochem.Solid State Lett., 7, A27-A29 (2004) [Link]


10) M. Nakayama, W. Ra, H. Ikuta, Y. Uchimoto, M. Wakihara, "O K-edge X-ray absorption spectroscopic studies of LixLa1/3NbO3 using ab initio multiple scattering calculation", Electrochemistry, 71, 1025-1026 (2003) [Link]


9) M. Nakayama, K. Watanabe, H. Ikuta, Y. Uchimoto, M. Wakihara, "Grain size control of LiMn2O4 cathode material using microwave synthesis method", Solid State Ionics, 164, 35-42 (2003) [Link]


8) M. Nakayama, H. Ikuta, Y. Uchimoto, M. Wakihara, Y. Terada, T. Miyanaga, I. Watanabe, "Changes in Local Structure during Electrochemical Li Insertion into A-Site Deficient Perovskite Oxides, La1/3NbO3", J. Phys. Chem. B, 107, 10715-10721 (2003) [Link]


7) M. Nakayama, H. Ikuta, Y. Uchimoto, M. Wakihara, "Study on the AC Impedance Spectroscopy for the Li Insertion Reaction of LixLa1/3NbO3 at the Electrode-Electrolyte Interface", J. Phys. Chem. B, 107, 10603-10607 (2003) [Link]


6) M. Nakayama, K. Imaki, W. Ra, H. Ikuta, Y. Uchimoto, M. Wakihara, "Using X-ray Absorption Spectroscopy to Measure Changes of Electronic Structure Accompanying Lithium Insertion into the Perovskite Type Oxides", Chem. Mater., 15, 1728-1733 (2003) [Link]


5) M. Kaneko, S. Matsuno, T. Miki, M. Nakayama, H. Ikuta, Y. Uchimoto, M. Wakihara, K. Kawamura, "Local Structural Studies of LiCryMn2-yO4 Cathode Materials for Li-Ion Batteries", J. Phys. Chem. B, 107, 1727-1733 (2003) [Link]


4) M. Nakayama, H. Ikuta, Y. Uchimoto, M. Wakihara, "Relationship between the Li ionic conduction and the local structures in B-site substituted Perovskite compounds (Li0.1La0.3)1+xMxNb1-xO3 (M = Zr, Ti; x = 0, 0.05)", Appl. Phys. Lett., 81, 2977-2979 (2002) [Link]


3) M. Nakayama, K. Imaki, H. Ikuta, Y. Uchimoto, M. Wakihara, "Electrochemical Lithium Insertion for Perovskite Oxides of LiyLa(1-y)/3NbO3 (y=0, 0.1, 0.25)", J. Phys. Chem. B, 106, 6437-6441 (2002) [Link]


2) M. Nakayama, H. Ikuta, Y. Uchimoto, M. Wakihara, "Ionic conduction of lithium in B-site substituted perovskite compounds, (Li0.1La0.3)yMxNb1-xO3 (M = Zr, Ti, Ta)", J. Mater. Chem., 12, 1500-1504 (2002) [Link


1) M. Nakayama, Y. Ishida, H. Ikuta, M. Wakihara, "Mixed conduction for the spinel type (1-x)Li4/3Ti5/3O4-xLiCrTiO4 system", Solid State Ionics, 117, 265-271 (1999) [Link]


Book, Review articles

35) 小山翼、中山将伸 "遺伝的アルゴリズムによる結晶性材料のイオン配列最適化", J. Soc. Inorg. Mater. Jpn., 30, 323-326 (2023) 


34) 山口雄大、中山将伸 "深層学習による材料地図の作成─既知と未知物質を俯瞰する─", セラミックス, 58 654-657 (2023) [Link]


33) 谷端直人, 中山将伸, "計算科学と実験化学を組み合わせた全固体電池材料の開発", 科学と工業,  97, 303-308 (2023)


32) 竹中 規雄, Ko Seongjae, 北田 敦, 中山 将伸, 山田 淳夫, "多階層機械学習を用いた電極電位の影響因子解析と液相マーデルングポテンシャルによる定量解釈", 電気化学 91, 140-144 (2023) [Link]


31) 橋村 祥吾, 山口 雄大, 武田 はやみ, 中山 将伸, 新関 尚宏, 中谷 孝之, "Mn-Co-Ni系酸化物サーミスタの材料インフォマティクス", 耐火物 74, 332-339 (2022)


30) 岩崎 梨音, 中山 将伸 "材料シミュレーションによる金属リチウムとガーネット型固体電解質界面の構造評価" GSユアサテクニカルレポート, 19, 1-7 (2022) [Link]


29) 橋村祥吾,山口雄大,武田はやみ,中山将伸,新関尚宏,中谷孝之 "Mn-Co-Ni 系酸化物サーミスタの材料インフォマティクス", 耐火物, 332 (2022) [Link]


28) 渥美 太瑠斗, 中山将伸 "マテリアルズインフォマティクスと新材料発見", 触媒, 63, 270-275 (2021) [Link]



27) 中山将伸、中野高毅、小林亮 ”Mgイオン電池材料の探索-材料計算の進展ー", セラミックス, 56, 362-365, (2021) [Link]


26) 中山将伸, 原田真帆, 武田はやみ "マテリアルズ・インフォマティクスによる全固体電池材料の最適化", 表面技術, 72, 12-18 (2021)


25) 中野高毅, 中山将伸 "全固体電池の開発におけるイオン伝導性セラミックスの材料探索", 分離技術, 50, 11-17 (2020) [Link]


24) 中山将伸, 中野高毅, "データ科学と第一原理計算を活用した蓄電池用固体電解質の物性評価", 電気化学, 88, 21–27 (2020) [Link]


23) 中山将伸, ランディハレム, "材料シミュレーションとデータサイエンスに基づく全固体型蓄電池材料の効率的探索", セラミックデータブック 2018, 55-58 (2018) [Link]


22) 中山将伸, "マテリアルズ・インフォマティクスによる蓄電池材料の探索 ", 化学と工業, 71, 650  (2018)


21) 野田祐輔, 中山将伸, "「マテリアルズ・インフォマティクス」 5.3節 データサイエンスと材料計算による蓄電池材料探索", 情報機構,  (2018)


20)野田祐輔, 中山将伸, "データサイエンスと材料計算による蓄電池材料探索", 鉱山, 763, 29-37 (2018)


19)中山将伸, "材料計算による蓄電池の高出力化を指向した材料設計", J. Flux Growth, 11, 22-26 (2016)


18) 春日敏宏、前田浩孝、中山将伸、"燃料電池電解質を目的とした燐酸塩系プロトン伝導材料", Phosphorus Letter 86, 15-23 (2016)


17) 中山将伸, "マテリアルズ・インフォマティクスと蓄電池材料の開発", 現代化学, 544, 36-37 (2016)


16) Randy Jalem, Masanobu Nakayama, Introduction to Rational Molecular Modeling Approaches, (by Pascal Granger, Vasile I. Parvulescu, Serge Kaliaguine, Wilfrid Prellier) Perovskites and Related Mixed Oxides: Concepts and Applications, John Wiley & Sons, 2015.


15) 中山将伸、Randy Jalem、木村真夕実、春日敏宏、”材料シミュレーションによる蓄電池材料の探索”, 表面科学, 36, 527-532 (2015) [Link]


14) 中山将伸、信原邦啓、ランディ ハレム、春日敏宏、” リチウムイオン電池セラミックス材料のマテリアルズ・インフォマティクス”, セラミックス, 2015, 50, 546-551 [Link]


13) 中山将伸、Randy Jalem、春日敏宏、"計算科学からみたナトリウムイオン電池", 電気化学, 83, 176-181 (2015) [Link]


12) 中山将伸、春日敏宏、"リチウムイオン電池材料オリビン型リン酸塩化合物LiMPO4の第一原理計算による特性評価" (Materials Properities on Olivine-type LiMPO4 as Li Ion Battery Using First-principles Density Functional Theory)、Phosphorus Letter, 81, (2014)


11) 中山将伸, リチウムイオンの往復で電気を貯める, "トコトンやさしいイオン交換の本",岡田哲男、早川隆士編; 日刊工業新聞社 2013 [Link]


10) 春日敏宏、前田浩孝、中山将伸、"リン酸塩を利用したプロトン伝導性材料"、Phosphorus Letter, 77, 6 (2013)


9) 中山将伸, “ACインピーダンス法によるリチウムイオン電池電極反応の素過程解析”, 表面科学, 33, 87-92 (2011) [Link]


8) 中山将伸, "PEO系固体電解質とそれを用いた二次電池の特性"4.3pp.90-107: "全固体リチウムイオン二次電池の開発と製造技術", 監修:金村聖志 2011


7) 中山将伸, 川崎晋司, 岡島博司, "リチウムイオン電池大型化への道のり"実装可能なエネルギー技術で築く未来 -骨太のエネルギーロードマップ2, 加藤之貴, 安永裕幸, 柏木孝夫 監修",p 125-131", 化学工業社 (2010) [Link]


6) 中山将伸, "全固体型リチウムポリマー電池の製作と電気化学特性評価", 3.1pp.24-41: "次世代型二次電池材料の開発" 監修:金村聖志 シーエムシー出版 2009


5) 中山将伸(分担執筆), "化学事典 第2版",吉村壽次ほか編, 森北出版, 2009


4) M. Wakihara, M. Nakayama, Y. Kato, "Characterization of Solid Polymer Electrolytes and Fabrication of all Solid-State Lithium Polymer Secondary Batteries", Chapter 9, in 'Lithium ion rechargeable batteires; Materials, Technology, and New Applications'; Ed. K. Ozawa, Wiley-VCH, 2009.


3) 脇原將孝、中山将伸, "リチウムイオン電池電極反応の熱力学的取扱い"セラミックス, 42, 952, (2007)


3) M. Nakayama, M. Wakihara, "高リチウムイオン伝導性材料の設計" ("Materials Design for High Lithium Ionic Conductor"), Netsusokutei, 32,186-194, 2005. (in Japanese) [Link]


2) M. Nakayama, Y. Uchimoto, M. Wakihara, "Electrochemical lithium insertion into perovskite structure; Good example of crystal and electronic structural study for Li ion battery", in Recent Research Developments in Solid State Ionics', Transworld Research Network, 2, 367. 2005.


1) M. Nakayama, Y. Uchimoto, M. Wakihara, "Lithium ion battery - electron transfer reaction during lithium ion intercalation/deintercalation", Hyomen, 4, 130, 2003. (in Japanese) 



4) 中山将伸, 巻頭言「人工知能とビックデータとフラックス成長」, J. Flux Growth, 12, 1 (2017)


3) 中山将伸, 固体電解質/電極界面の観察―充放電サイクル後の状態変化―,44"リチウム二次電池部材 写真集" 技術情報協会 2011


2) 中山将伸, "リチウムイオン電池では、なぜ非水系液体中でイオンが移動できるのか? -非水系電解質を用いたリチウムイオン電池の現状と展望-"化学と教育, 54, 154, 2006


1) M. Nakayama, M. Kaneko, S. Matsuno, H. Ikuta, Y. Uchimoto, M. Wakihara, "Molecular Dynamics Simulations of LiCryMn2-yO4 with Spinel Structure"
in "New Trends in Intercalation Compounds for energy Storage and Conversion", Electrochemical Society Proceedings, Vol 2003-20, 255-260, 2004