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Last updated 2019-05-19 HOME > 論文

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代表的な学術論文:

  • Atsushi Ishikawa, Yoshitaka Tateyama, J. Comp. Chem. published online (2019), Reaction Energy Benchmarks of Hydrocarbon Combustion by Gaussian Basis and Plane Wave Basis Approaches”,
  • Toshihiko Mandai, Kenji Tatesaka, Kenya Soh, Hyuma Masu, Ashu Choudhary, Yoshitaka Tateyama, Ryuta Ise, Hiroaki Imai, Tetsuya Takeguchi, Kiyoshi Kanamura, Phys. Chem. Chem. Phys. published online (2019), “Modifications in coordination structure of Mg[TFSA]2-based supporting salts for high-voltage magnesium rechargeable batteries”
  • Seiji Kasahara, Taiga Ogose, Norihito Ikemiya, Takashi Yamamoto, Keisuke Natsui, Yasuyuki Yokota, Raymond A. Wong, Shota Iizuka, Nagahiro Hoshi, Yoshitaka Tateyama, Yousoo Kim, Masashi Nakamura, Yasuaki Einaga,Anal. Chem. 91, 4980–4986 (2019), “In Situ Spectroscopic Study on the Surface Hydroxylation of Diamond Electrodes”
  • Tribidasari A. Ivandini, Takeshi Watanabe, Takahiro Matsui, Yusuke Ootani, Shota Iizuka, Ryo Toyoshima, Hideyuki Kodama, Hiroshi Kondoh, Yoshitaka Tateyama, Yasuaki Einaga, J. Phys. Chem. C, 123, 5336-5344 (2019), “Influence of the Surface Orientation on the Electrochemical Properties of Boron-Doped Diamond”
  • Eriko Watanabe, Keitaro Sodeyama, Yoshitaka Tateyama, Atsuo Yamada, Chem. Record 19, 792-798 (2019), “Combined Theoretical and Experimental Studies of Sodium Battery Materials”
  • M. H. N. Assadi, Masashi Okubo, Atsuo Yamada, Yoshitaka Tateyama, J. Electrochem. Soc. 166, A5343-A5348 (2019). “Oxygen Redox Promoted by Na Excess and Covalency in Hexagonal and Monoclinic Na2-xRuO3 Polymorphs”
  • Yukihiro Okuno, Keisuke Ushirogata, Keitaro Sodeyama, Ganes Shukri, Yoshitaka Tateyama, J. Phys. Chem. C 123, 2267-2277 (2019). “Structures, Electronic States, and Reactions at Interfaces between LiNi0.5Mn1.5O4 Cathode and Ethylene Carbonate Electrolyte: A First-Principles Study”
  • Lucie Szabova, Matteo Farnesi Camellone, Fabio Negreiros Ribeiro, Vladimir Matolin, Yoshitaka Tateyama, Stefano Fabris, J. Phys. Chem. C 122, 27507-27515 (2018). “Dynamical Solvent Effects on the Charge and Reactivity of Ceria-Supported Pt Nanoclusters”
  • Masanobu Nakayama, Kenta Kanamori, Koki Nakano, Randy Jalem, Ichiro Takeuchi, Hisatsugu Yamasaki, Chem, Record 18, 1-9 (2018). “Data-driven Materials Exploration for Li-ion Conductive Ceramics by Exhaustive and Informatics-aided Computations”
  • Masashi Hattori, Kentaro Yamamoto, Masaki Matsui, Koji Nakanishi, Toshihiko Mandai, Ashu Choudhary, Yoshitaka Tateyama, Keitaro Sodeyama, Tomoki Uchiyama, Yuki Orikasa, Yusuke Tamenori, Tasuya Takeguchi, Kiyoshi Kanamura, Yoshiharu Uchimoto, J. Phys. Chem. C 122, 25204-25210 (2018). “Role of Coordination Structure of Magnesium Ions on Charge and Discharge Behavior of Magnesium Alloy Electrode”
  • Keitaro Sodeyama, Yasuhiko Igarashi, Tomofumi Nakayama, Yoshitaka Tateyama, Masato Okada, Phys. Chem. Chem. Phys. 20, 22585-22591 (2018). “Liquid electrolyte informatics using an exhaustive search with linear regression”
  • Hiromasa Shiiba, Nobuyuki Zettsu, Miho Yamashita, Hitoshi Onodera, Randy Jalem, Masanobu Nakayama, Katsuya Teshima, J. Phys. Chem. C 122, 21755-21762 (2018). “Molecular Dynamics Studies on the Lithium Ion Conduction Behaviors Depending on Tilted Grain Boundaries with Various Symmetries in Garnet-Type Li7La3Zr2O12”
  • Atsushi Ishikawa, Yoshitaka Tateyama, J. Phys. Chem. C 122, 17378-17388 (2018). “First-Principles Microkinetic Analysis of NO + CO Reactions on Rh(111) Surface toward Understanding NOx Reduction Pathways”
  • Randy Jalem, Kenta Kanamori, Ichiro Takeuchi, Masanobu Nakayama, Hisatsugu Yamasaki, Toshiya Saito, Sci. Rep. 8, 5845 (2018). “Bayesian-Driven First-Principles Calculations for Accelerating Exploration of Fast Ion Conductors for Rechargeable Battery Application”
  • Randy Jalem, Masanobu Nakayama, Yusuke Noda, Tam Le, Ichiro Takeuchi, Yoshitaka Tateyama, Hisatsugu Yamazaki, Sci. Tech. Adv. Mater.19, 231-242 (2018). “A General Representation Scheme for Crystalline Solids based on Voronoi-Tessellation Real Feature Values and Atomic Property Data”
  • Filip Dvořák, Lucie Szabová, Viktor Johánek, Matteo Farnesi Camellone, Vitalii Stetsovych, Mykhailo Vorokhta, Andrii Tovt, Tomáš Skála, Iva Matolínová, Yoshitaka Tateyama, Josef Mysliveček, Stefano Fabris, Vladimír Matolín, ACS Catal. 8, 4354-4363 (2018). “Bulk Hydroxylation and Effective Water Splitting by Highly Reduced Cerium Oxide: The Role of O Vacancy Coordination”
  • M. H. N. Assadi, Masashi Okubo, Atsuo Yamada, Yoshitaka Tateyama, J. Mater. Chem. A 6, 3747-3753 (2018). “Oxygen redox in hexagonal layered NaxTMO3 (TM =4d elements) for high capacity Na ion batteries”
  • Wang Jianhui, Yuki Yamada, Keitaro Sodeyama, Eriko Watanabe, Koji Takada, Yoshitaka Tateyama, Atsuo Yamada, Nat. Energy 3, 22-29 (2018). “Fire-extinguishing organic electrolytes for safe batteries”
  • Jun Haruyama, Keitato Sodeyama, Ikutaro Hamada, Liyuan Han, Yoshitaka Tateyama, J. Phys. Chem. Lett. 8, 5840-5847 (2017). “First-Principles Study of Electron Injection and Defects at the TiO2/ CH3NH3PbI3 Interface of Perovskite Solar Cells”
  • Seiji Kasahara, Keisuke Natsui, Takeshi Watanabe, Yasuyuki Yokota, Yousoo Kim, Shota Iizuka, Yoshitaka Tateyama, Yasuaki Einaga, Anal. Chem. 89, 11341-11347 (2017). “Surface Hydrogenation of Boron-Doped Diamond Electrodes by Cathodic Reduction”
  • Koji Takada, Yuki Yamada, Eriko Watanabe, Wang Jianhui, Keitaro Sodeyama, Yoshitaka Tateyama, Kazuhisa Hirata, Takeo Kawase, Atsuo Yamada, ACS Appl. Mater. Interfaces 9, 33802-33809 (2017). “Unusual Passivation Ability of Superconcentrated Electrolytes toward Hard Carbon Negative Electrodes in Sodium-Ion Batteries”
  • Makito Takagi, Tetsuya Taketsugu, Hiori Kino, Yoshitaka Tateyama, Kiyoyuki Terakura, Satoshi Maeda, Phys. Rev. B 95, 184110 (2017). “Global search for low-lying crystal structures using the artificial force induced reaction method: A case study on carbon”
  • Satoshi Kajiyama, Lucie Szabova, Hiroki Iinuma, Akira Sugahara, Kazuma Gotoh, Keitaro Sodeyama, Yoshitaka Tateyama, Masashi Okubo, Atsuo Yamada, Adv. Energy Mater. 7, 1601873 (2017). “Enhanced Li-Ion Accessibility in MXene Titanium Carbide by Steric Chloride Termination”
  • Jun Haruyama, Keitaro Sodeyama, Yoshitaka Tateyama, ACS Appl. Mater. Interfaces 9, 286-292 (2017). “Cation Mixing Properties toward Co Diffusion at the LiCoO2 Cathode/ Sulfide Electrolyte Interface in a Solid-State Battery”
  • Martin Callsen, Keitaro Sodeyama, Zdnek Futera, Yoshitaka Tateyama, Ikutaro Hamada, J. Phys. Chem. B 121, 180-188 (2017). “The Solvation Structure of Lithium Ions in an Ether Based Electrolyte Solution from First-Principles Molecular Dynamics”
  • Yuki Yamada, Kenji, Usui, Keitaro Sodeyama, Seongjae Ko, Yoshitaka Tateyama, Atsuo Yamada, Nat. Energy 1, 16129 (2016). “Hydrate-melt electrolytes for high-energy-density aqueous batteries”
  • Matteo Farnesi Camellone, Fabio Negreiros Ribeiro, Lucie Szabova, Yoshitaka Tateyama, Stefano Fabris, J. Am Chem. Soc. 138, 11560-11567 (2016). “Catalytic Proton Dynamics at the Water/Solid Interface of Ceria Supported Pt Clusters”
  • Jianhui Wang, Yuki Yamada, Keitaro Sodeyama, Ching Hua Chiang, Yoshitaka Tateyama, Atsuo Yamada, Nat. Commun. 7, 12032 (2016). “Superconcentrated electrolytes for a high-voltage lithium-ion battery”
  • Takeshi Kashiwada, Takeshi Watanabe, Yusuke Ootani, Yoshitaka Tateyama, Yasuaki Einaga, ACS Appl. Mater. Interfaces (2016), “A Study on Electrolytic Corrosion of Boron-Doped Diamond Electrodes when Decomposing Organic Compounds”
  • Yukihiro Okuno, Keisuke Ushirogata, Keitaro Sodeyama, Yoshitaka Tateyama, Phys. Chem. Chem. Phys. 18, 8643-8653 (2016), “Decomposition of the fluoroethylene carbonate additive and the glue effect of lithium fluoride products for the solid electrolyte interphase: an ab initio study”
  • Johan Scheers, D. Lidberg, Keitaro Sodeyama, Zdenek Futera, Yoshitaka Tateyama, Phys. Chem. Chem. Phys. 18, 9961-9968 (2016), “Life of superoxide in aprotic Li–O2 battery electrolytes: simulated solvent and counter-ion effects”
  • Jun Haruayama, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama, Acc. Chem. Res. 49, 554-561 (2016), “Surface Properties of CH3NH3PbI3 for Perovskite Solar Cells”
  • Satoshi Kajiyama, Lucie Szabova, Keitaro Sodeyama, Hiroki Iinuma, Ryohei Morita, Kazuma Gotoh, Yoshitaka Tateyama, Masashi Okubo, Atsuo Yamada, ACS Nano 10, 3334–3341 (2016), “Sodium-Ion Intercalation Mechanism in MXene Nanosheets”
  • Yusuke Ootani, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama, Surf. Sci. 649, 66-71 (2016), “First-principles study on the cosensitization effects of Ru and squaraine dyes on a TiO2 surface”
  • Yoshiyuki Miyamoto, Yoshitaka Tateyama, Norihisa Oyama, Takahisa Ohno, Sci. Rep. 5, 18220 (2015), “Conservation of the pure adiabatic state in Ehrenfest dynamics of the photoisomerization of molecules”
  • Yuki Yamada, Ching Hua Chiang, Keitaro Sodeyama, Jianhui Wang, Yoshitaka Tateyama, Atsuo Yamada, ChemElectroChem. 2, 1687-1694 (2015), “Corrosion Prevention Mechanism of Aluminum Metal in Superconcentrated Electrolytes”
  • Takeo Ohsawa, Shigenori Ueda, Motohiro Suzuki, Yoshitaka Tateyama, Jesse R. Williams, Naoki Ohashi, Appl. Phys. Lett. 107, 171604 (2015), “Investigating crystalline-polarity-dependent electronic structures of GaN by hard x-ray photoemission and ab-initio calculations”
  • Keisuke Ushirogata, Keitaro Sodeyama, Zdenek Futera, Yoshitaka Tateyama, Yukihiro Okuno, J. Electrochem. Soc. 162, A2670-A2678 (2015), “Near-Shore Aggregation Mechanism of Electrolyte Decomposition Products to Explain Solid Electrolyte Interphase Formation”
  • Ryota Jono, Yoshitaka Tateyama, Koichi Yamashita, Phys. Chem. Chem. Phys. 17, 27103-27108 (2015), “A method to calculate redox potentials relative to the normal hydrogen electrode in nonaqueous solution by using density functional theory-based molecular dynamics”
  • Jun Haruyama, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama, J. Am. Chem. Soc. 137, 10048-10051 (2015), “First-Principles Study of Ion Diffusion in Perovskite Solar Cell Sensitizers”
  • Kazunori Takada, Narumi Ohta, Yoshitaka Tateyama, J. Inorg. Organomet. Polym. 25, 205-213 (2015), “Recent Progress in Interfacial Nanoarchitectonics in Solid-State Batteries”
  • Lucie Szabova, Yoshitaka Tateyama, Vladimir. Matolin, Stefano Fabris, J. Phys. Chem. C 119, 2537-2544 (2015), “Water Adsorption and Dissociation at Metal-Supported Ceria Thin Films: Thickness and Interface-Proximity Effects Studied with DFT+U Calculations”
  • Yusuke Ootani, Keitaro Sodeyama, Liyuan Han, Yoshitaka. Tateyama, J. Phys. Chem. C, 119, 234-241 (2015), “Possibility of NCS Group Anchor for Ru Dye Adsorption to Anatase TiO2 (101) Surface: A Density Functional Theory Investigation”
  • "First Principles Calculation Study on Surfaces and Water Interfaces of Boron-Doped Diamond”, Zdenek Futera, Takeshi Watanabe, Yasuaki Einaga, Yoshitaka Tateyama, J. Phys. Chem. C, 118, 22040-22052 (2014).
    • DOI: http://doi.org/10.1021/jp506046m
  • “Termination Dependence of Tetragonal CH3NH3PbI3 Surfaces for Perovskite Solar cells”, Jun Haruyama, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama, J. Phys. Chem. Lett. 5, 2903-2909 (2014).
    • DOI: http://doi.org/10.1021/jz501510v
  • “A double-QM/MM method for investigating donor-acceptor electron-transfer reactions in solution”, Zdenek Futera, Keitaro Sodeyama, Jaroslav V. Burda, Yoshitaka Tateyama, Phys. Chem. Chem. Phys. 16, 19530-19539 (2014).
    • DOI: http://doi.org/10.1039/c4cp02307b
  • “Acetonitrile Solution Effect on Ru N749 Dye Adsorption and Excitation at TiO2 Anatase Interface”, Yoshitaka Tateyama, Masato Sumita, Yusuke Ootani, Koharu Aikawa, Ryota Jono, Liyuan Han, Keitaro Sodeyama, J. Phys. Chem. C 118, 16863-16871 (2014).
    • DOI: http://doi.org/10.1021/jp5004006
  • “Sacrificial anion reduction mechanism for electrochemical stability improvement in highly concentrated Li-salt electrolyte”, Keitaro Sodeyama, Yuki Yamada, Koharu Aikawa, Atsuo Yamada, Yoshitaka Tateyama, J. Phys. Chem. C 118, 14091-14097 (2014).
    • DOI: http://doi.org/10.1021/jp501178n
  • “Space-Charge Layer Effect at Interface between Oxide cathode and Sulfide Electrolyte in All-Solid-State Lithium-Ion Battery”, Jun Haruyama, Keitaro Sodeyama, Liyuan Han, Kazunori Takada, Yoshitaka Tateyama, Chem. Mater. 26, 4248-4255 (2014).
    • DOI: http://doi.org/10.1021/cm5016959
  • "Unusual Stability of Acetonitrile-Based Superconcentrated Electrolytes for Fast-Charging Lithium-Ion Batteries", Y. Yamada, K. Furukawa, K. Sodeyama, K. Kikuchi, M. Yaegashi, Y. Tateyama, and A. Yamada, J. Am. Chem. Soc. 136 (2014):
    • DOI: http://doi.org/10.1021/jp412807w
  • "Chiral Guest Binding as a Probe of Macrocycle Dynamics and Tautomerism in a Conjugated Tetrapyrrole", J. Labuta, Z. Futera, S. Ishihara, H. Kourilova, Y. Tateyama, K. Ariga, and J. Hill, J. Am. Chem. Soc. 136, 2112-2118 (2014).
    • DOI: http://doi.org/10.1021/ja4124175
  • “A Near-Inrared cis-Configured Squaraine Co-Sensitizer for High-Efficiency Dye-Sensitized Solar Cells”, Chuanjian Qin, Youhei Numata, Shufang Zhang, Ashraful Islam, Xudong Yang, Keitaro Sodyama, Yoshitaka Tateyama, Liyuan Han, Adv. Funct. Mater. 23, 3782-3789 (2013).
    • DOI: http://dx.doi.org/10.1002/adfm.201203384
  • "Additive Effect on Reductive Decomposition and Binding of Carbonate-Based Solvent toward Solid Electrolyte Interphase Formation in Lithium-Ion Battery", Keisuke Ushirogata, Keitaro Sodeyama, Yukihiro Okuno, and Yoshitaka Tateyama, J. Am. Chem. Soc. 135, 11967-11974 (2013):
    • DOI: http://dx.doi.org/10.1021/ja405079s
  • "Trimer effects in fragment molecular orbital-linear combination of molecular orbital calculation of one-electron orbitals for biomolecules", Tomoki Kobori, Keitaro Sodeyama, Takao Otsuka, Yoshitaka Tateyama, and Shinji Tsuneyuki, J. Chem. Phys. 139, 094113 (2013).
    • DOI: http://dx.doi.org/10.1063/1.4818599
  • "Hydrogen-enhanced vacancy embrittlement of grain boundaries of iron”, Hiroyoshi Momida, Yusuke Asari, Yoshimichi Nakamura, Yoshitaka Tateyama, and Takahisa Ohno, Phys. Rev. B 88, 144107 (2013).
    • DOI: http://dx.doi.org/10.1103/PhysRevB.88.144107
  • "Substitution effects of Ru–terpyridyl complexes on photovoltaic and carrier transport properties in dye-sensitized solar cells", Youhei Numata, Ashraful Islam, Keitaro Sodeyama, Zhen-Hua Chen, Yoshitaka Tateyama, and Liyuan Han, J. Mater. Chem. A, 1, 11033-11042, (2013)
    • DOI: http://dx.doi.org/10.1039/C3TA12152F
  • “High performance organic field-effect transistors based on single-crystal microribbons and microsheets of solution-processed dithieno[3,2-b:2',3'-d]thiophene derivatives”, Yu Seok Yang, Takuma Yasuda, Hayato Kakizoe, Hiroyuki Mieno, Hiori Kino, Yoshitaka Tateyama, and Chihaya Adachi, Chem. Commun., 49, 6483 - 6485 (2013).
    • DOI: http://pubs.rsc.org/en/content/articlelanding/2013/cc/c3cc42114g
  • "Unusually Stable ~100-Fold Reversible and Instant Swelling of Inorganic Layered Materials", F. Geng, R. Ma, A. Nakamura, K. Akatsuka, Y. Ebina, Y. Yamauchi, N. Miyamoto, Y. Tateyama, and T. Sasaki, Nat. Commun. 4, 1632 (2013).
    • DOI: http://dx.doi.org/10.1038/ncomms2641
  • “Redox Reaction Mechanisms with Non-triiodide Mediators in Dye-Sensitized Solar Cells by Redox Potential Calculations”, Ryota Jono, Masato Sumita, Yoshitaka Tateyama, Koichi Yamashita, J. Phys. Chem. Lett. 3, 3581-3584 (2012).
    • DOI: http://dx.doi.org/10.1021/jz301589a
  • “b-Cyclodextrin-crosslinked alginate gel for patient-controlled drug delivery systems: regulation of host–guest interactions with mechanical stimuli”, H. Izawa, K. Kawakami, M. Sumita, Y. Tateyama, J. P. Hill, K. Ariga, J. Mater. Chem. B 1, 2155-2161 (2013).
    • DOI: http://dx.doi.org/10.1039/c3tb00503h
  • “Amplification of Conformational Effects via tert-Butyl Groups: Hexa-tert-butyl Decacyclene on Cu(100) at Room Temperature”, G. Pawin, A. Z. Stieg, C. Skibo, M. Grisolia, R. R. Schilittler, V. Langlais, Y. Tateyama, C. Joachim, J. K. Gimzewski, Langmuir, 29, 7309-7317 (2013)
    • DOI: http://dx.doi.org/10.1021/la304634n.
  • “Electronic structure of acetonitrile adsorbed on the anatase TiO2 (101) surface”, Masato Sumita, Keitaro Sodeyama, Ryota Jono, Liyuan Han, Yoshitaka Tateyama, Chem. Phys. Lett. 556, 225-229 (2013)
    • DOI: http://dx.doi.org/10.1016/j.cplett.2012.11.060
  • “Protonated Carboxyl Anchor for Stable Adsorption of Ru N749 Dye (Black Dye) on a TiO2 Anatase (101) Surface”, Keitaro Sodeyama, Masato Sumita, Conn O’Rourke, Umberto Terranova, Ashraful Islam, Liyuan Han, David R. Bowler, Yoshitaka Tateyama, J. Phys. Chem. Lett. 3, 472−477 (2012)
    • DOI: http://dx.doi.org/10.1021/jz201853n
  • “Ab initio investigation of defect formation at ZrO2-CeO2 interfaces”, M. Fronzi, S. Cereda, Y. Tateyama, A. De Vita, E. Traversa, Phys. Rev. B86, 085407 (2012)
    • DOI: http://dx.doi.org/10.1103/PhysRevB.86.085407
  • “A new factor affecting the performance of dye-sensitized solar cells in the presence of 4-tert-butylpyridine”, Kun Zhang, Shufang Zhang, Keitaro Sodeyama, Xudong Yang, Han Chen, Masatoshi Yanagida, Yoshitaka Tateyama, Liyuan Han, Appl. Phys. Express 5, 042303 (2012)
    • DOI: http://dx.doi.org/10.1143/APEX.5.042303
  • “Conjugation of organic{metallic hybrid polymers and calf-thymus DNA”, Jinghua Li, Zdenek Futera, Hongfang Li, Yoshitaka Tateyama, Masatoshi Higuchi, Phys. Chem. Chem. Phys. 13, 4839 (2011).
    • DOI: http://dx.doi.org/10.1039/c0cp02037k
  • “Water contamination effect on liquid acetonitrile / TiO2 anatase (101) interface for durable dye-sensitized solar cell”, Masato Sumita, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama, J. Phys. Chem. C 115, 19849-19855 (2011).
    • DOI: http://dx.doi.org/10.1021/jp206901f
  • “Chemical Wiring and Soldering toward All-Molecule Electronic Circuitry”, Yuji Okawa, Swapan. K. Mandal, Chunping Hu, Yoshitaka Tateyama, Stefan. Goedecker, Shigeru Tsukamoto, Tsuyoshi Hasegawa, James K. Gimzewski, Masakazu Aono, J. Am. Chem. Soc. 133 8227-8233 (2011)
    • DOI: http://dx.doi.org/10.1021/ja111673x
  • “Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework”, Chunping Hu, Osamu Sugino, Hirotoshi Hirai, Yoshitaka Tateyama, Phys. Rev. A82, 062508 (2010)
    • DOI: http://dx.doi.org/10.1103/PhysRevA.82.062508
  • “Interface Water on TiO2 Anatase (101) and (001) Surfaces: First-Principles Study with TiO2 Slabs Dipped in Bulk Water”, Masato Sumita, Chunping, Hu, Yoshitaka Tateyama, J. Phys. Chem. C 114, 18529-18537 (2010).
    • DOI: http://dx.doi.org/10.1021/jp105364z
  • “On the Role of Ascorbic Acid in the Synthesis of Single-Crystal Hyperbranched Platinum Nanostructures”, L. Wang, C. Hu, Y. Nemoto, Y. Tateyama, Y. Yamauchi, Cryst. Growth Des. 10, 3454-3460 (2010)
    • DOI: http://dx.doi.org/10.1021/cg100207q
  • “Giant electric double-layer capacitance of heavily boron-doped diamond electrode”, T. Watanabe, T. K. Shimizu, Y. Tateyama, Y. Kim, M. Kawai, Y. Einaga, Diamond & Related Materials 19, 772-777 (2010)
    • DOI: http://dx.doi.org/10.1016/j.diamond.2010.02.022
  • “All-electron calculation of nonadiabatic couplings from time-dependent density functional theory: Probing with the Hartree-Fock exact exchange”, Chunping Hu, Osamu Sugino, Yoshitaka Tateyama, J. Chem. Phys. 131, 114101 (2009)
    • DOI: http://dx.doi.org/10.1063/1.3226344
  • “Preparation and Optical Properties of Fullerene/Ferrocene Hybrid Hexagonal Nanosheets and Large Scale Production of Fullerene Hexagonal Nanosheets”, Takatsugu Wakahara, Marappan Sathish, Kun’ichi Miyazawa, Chunping Hu, Yoshitaka Tateyama, Yoshihiro Nemoto, Toshio Sasaki, Osamu Ito, J. Am. Chem. Soc. 131, 9940-9944, (2009)
    • DOI: http://dx.doi.org/10.1021/ja901032b
  • “Excited State Carbene Formation from UV irradiated Diazomethane”, Hoshk Lee, Yoshiyuki Miyamoto, Yoshitaka Tateyama, J. Org. Chem. 74, 562-567 (2009)
    • DOI: http://dx.doi.org/10.1021/jo801853h
  • “Calculation of atomic excitation energies by time-dependent density functional theory within modified linear response”, Chunping Hu, Osamu Sugino, Yoshitaka Tateyama, J. Phys: Condens. Matter 21, 064229, (2009)
    • DOI: http://dx.doi.org/10.1088/0953-8984/21/6/064229
  • “Theoretical study of the initial oxidation processes on the Si(001)”, Norihiko Takahashi, Yoshimichi Nakamura, Jun Nara, Yoshitaka Tateyama, Takahisa Ohno, Surf. Sci. 602 768-777 (2008)
    • DOI: http://dx.doi.org/10.1016/j.susc.2007.12.004
  • “Free energy calculation of water addition coupled to reduction of aqueous RuO4-”, Yoshitaka Tateyama, Jochen Blumberger, Takahisa Ohno, Michiel Sprik, J. Chem. Phys. 126, 204506 (2007)
    • DOI: http://dx.doi.org/10.1063/1.2737047
  • “Real-time propagation time-dependent density functional theory study on the ring-opening transformation of the photoexcited crystalline benzene”, Yoshitaka Tateyama, Norihisa Oyama, Takahisa Ohno, Yoshiyuki Miyamoto, J. Chem. Phys. 124, 124507 (2006)
    • DOI: http://dx.doi.org/10.1063/1.2181139
  • “Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes”, Yoshitaka Tateyama, Jochen Blumberger, Michiel Sprik, Ivano Tavernelli, J. Chem. Phys. 122, 234505 (2005)
    • DOI: http://dx.doi.org/10.1063/1.1938192
  • “Stability and clusterization of hydrogen-vacancy complexes in alpha-Fe: An ab-initio study”, Yoshitaka Tateyama, Takahisa Ohno, Phys. Rev. B67, 174105 (2003)
    • DOI: http://dx.doi.org/10.1103/PhysRevB.67.174105
  • “Atomic-scale effects of hydrogen in iron toward hydrogen embrittlement: Ab-initio study”, Yoshitaka Tateyama, Takahisa Ohno, ISIJ Int. 43, 573 (2003)
    • DOI: http://dx.doi.org/10.2355/isijinternational.43.573


代表的な解説記事:

  • 館山佳尚 “会議だより カー・パリネロ分子動力学(CPMD)ワークショップ”, 固体物理第53巻7号(2018),
  • 館山佳尚 “ホウ素ドープダイヤモンド電極界面反応の理論計算”,NEW DIAMOND第129号Vol.34 No.2 13-15(2018).
  • 館山佳尚 “コラムCPMDおよびstat-CPMD”,固体物理第52巻11号616-616(2017).
  • 館山佳尚、袖山慶太郎、後瀉敬介、奥野幸洋 “2次電池の固液界面・電解液反応の第一原理サンプリング解析”,固体物理第52巻11号 605-615 (2017).
  • 袖山慶太郎、館山佳尚 : “第一原理自由ネルギー計算による酸化還元分解反応機構の解明”, Elecrochemistry, 82, 1091-1097 (2014).