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代表的な学術論文

  • “Superconcentrated electrolytes for a high-voltage lithium-ion battery”, Yuki Yamada, Ching Hua Chiang, Keitaro Sodeyama, Jianhui Wang, Yoshitaka Tateyama, Atsuo Yamada, Nat. Commun. 7, 12032 (2016).
    • DOI: http://dx.doi.org/10.1038/ncomms12032
  • “A Study on Electrolytic Corrosion of Boron-Doped Diamond Electrodes when Decomposing Organic Compounds”, Takeshi Kashiwada, Takeshi Watanabe, Yusuke Ootani, Yoshitaka Tateyama, Yasuaki Einaga, ACS Appl. Mater. Interfaces (2016).
    • DOI: http://dx.doi.org/10.1021/acsami.5b11638
  • “Decomposition of the fluoroethylene carbonate additive and the glue effect of lithium fluoride products for the solid electrolyte interphase: an ab initio study”, Yukihiro Okuno, Keisuke Ushirogata, Keitaro Sodeyama, Yoshitaka Tateyama, Phys. Chem. Chem. Phys. 18, 8643-8653 (2016).
    • DOI: http://dx.doi.org/10.1039/C5CP07583A
  • “Life of superoxide in aprotic Li–O2 battery electrolytes: simulated solvent and counter-ion effects”, Johan Scheers, D. Lidberg, Keitaro Sodeyama, Zdenek Futera, Yoshitaka Tateyama, Phys. Chem. Chem. Phys. 18, 9961-9968 (2016).
    • DOI: http://dx.doi.org/10.1039/C5CP08056H
  • “Surface Properties of CH3NH3PbI3 for Perovskite Solar Cells”, Jun Haruayama, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama, Acc. Chem. Res. 49, 554-561 (2016).
    • DOI: http://dx.doi.org/10.1021/acs.accounts.5b00452
  • “Sodium-Ion Intercalation Mechanism in MXene Nanosheets”, Satoshi Kajiyama, Lucie Szabova, Keitaro Sodeyama, Hiroki Iinuma, Ryohei Morita, Kazuma Gotoh, Yoshitaka Tateyama, Masashi Okubo, Atsuo Yamada, ACS Nano 10, 3334–3341 (2016).
    • DOI: http://dx.doi.org/10.1021/acsnano.5b06958
  • “First-principles study on the cosensitization effects of Ru and squaraine dyes on a TiO2 surface”, Yusuke Ootani, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama, Surf. Sci. 649, 66-71 (2016).
    • DOI: http://dx.doi.org/10.1016/j.susc.2016.01.025
  • “Conservation of the pure adiabatic state in Ehrenfest dynamics of the photoisomerization of molecules”, Yoshiyuki Miyamoto, Yoshitaka Tateyama, Norihisa Oyama, Takahisa Ohno, Sci. Rep. 5, 18220 (2015).
    • DOI: http://dx.doi.org/10.1038/srep18220
  • “Corrosion Prevention Mechanism of Aluminum Metal in Superconcentrated Electrolytes”, Yuki Yamada, Ching Hua Chiang, Keitaro Sodeyama, Jianhui Wang, Yoshitaka Tateyama, Atsuo Yamada, ChemElectroChem. 2, 1687-1694 (2015).
    • DOI: http://dx.doi.org/10.1002/celc.201500235
  • “Investigating crystalline-polarity-dependent electronic structures of GaN by hard x-ray photoemission and ab-initio calculations”, Takeo Ohsawa, Shigenori Ueda, Motohiro Suzuki, Yoshitaka Tateyama, Jesse R. Williams, Naoki Ohashi, Appl. Phys. Lett. 107, 171604 (2015)
    • DOI: http://dx.doi.org/10.1063/1.4934842
  • “Near-Shore Aggregation Mechanism of Electrolyte Decomposition Products to Explain Solid Electrolyte Interphase Formation”, Keisuke Ushirogata, Keitaro Sodeyama, Zdenek Futera, Yoshitaka Tateyama, Yukihiro Okuno, J. Electrochem. Soc. 162, A2670-A2678 (2015).
    • DOI: http://dx.doi.org/10.1149/2.0301514jes
  • “A method to calculate redox potentials relative to the normal hydrogen electrode in nonaqueous solution by using density functional theory-based molecular dynamics”, Ryota Jono, Yoshitaka Tateyama, Koichi Yamashita, Phys. Chem. Chem. Phys. 17, 27103-27108 (2015).
    • DOI: http://dx.doi.org/10.1039/c5cp05029d
  • “First-Principles Study of Ion Diffusion in Perovskite Solar Cell Sensitizers”, Jun Haruyama, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama, J. Am. Chem. Soc. 137, 10048-10051 (2015).
    • DOI: http://dx.doi.org/10.1021/jacs.5b03615
  • “Recent Progress in Interfacial Nanoarchitectonics in Solid-State Batteries”, Kazunori Takada, Narumi Ohta, Yoshitaka Tateyama, J. Inorg. Organomet. Polym. 25, 205-213 (2015).
    • DOI http://dx.doi.org/10.1007/s10904-014-0127-8
  • “Water Adsorption and Dissociation at Metal-Supported Ceria Thin Films: Thickness and Interface-Proximity Effects Studied with DFT+U Calculations”, Lucie Szabova, Yoshitaka Tateyama, Vladimir. Matolin, Stefano Fabris, J. Phys. Chem. C 119, 2537-2544 (2015).
    • DOI: http://dx.doi.org/10.1021/jp5109152
  • “Possibility of NCS Group Anchor for Ru Dye Adsorption to Anatase TiO2 (101) Surface: A Density Functional Theory Investigation”, Yusuke Ootani, Keitaro Sodeyama, Liyuan Han, Yoshitaka. Tateyama, J. Phys. Chem. C, 119, 234-241 (2015).
    • DOI: http://dx.doi.org/10.1021/jp5075434
  • "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://dx.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://dx.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://dx.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://dx.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://dx.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://dx.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://dx.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://dx.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

代表的な研究発表

  • [Invited] K. Sodeyama, “ “, Chemical Society of Japan, 24-27 March 2015, Nihon Univ.
  • [Invited] K. Sodeyama, “ “(domestic), JPS bi-annual meeting, 20-23 March 2015, Waseda Univ.
  • [Invited] Y. Tateyama, “スーパーコンピュータによるリチウムイオン電池反応機構研究 “(domestic), The 1st symposium of Post-K supercomputer project No.5, 10 March 2015, IMS, Okazaki, Japan
  • [Invited] Y. Tateyama, "Novel reaction mechanism of Lithium-ion battery electrolyte by DFT free energy calculation with parallel blue-moon ensemble on K computer”, International Symposium on Computics: Quantum Simulation and Design (ISC-QSD2014), 1-3 December 2015, The Univ. of Tokyo, Japan.[Invited] Y. Tateyama, "「京」で革新するエネルギー創成”(Domestic), RIKEN-AICS Press conference, 15 October 2014, RIKEN, Kobe, Japan
  • [Invited] Y. Tateyama, "Theoretical Study on Reactions in Electrolyte and at Electrode-Electrolyte Interface in Lithium Ion Battery”, The 10th Japan-France Joint Seminar on Battery, 22-24 September 2014, Hakone.
  • [Invited] Y. Tateyama "DFT-MD Simulations Reveal Novel Reaction Mechanisms of Electrolyte toward SEI formation in LIB”, The 3rd TYC Energy Materials Workshop, 10-12 September 2014, University College London, London, UK.[Invited] Y. Tateyama "Additive effect on initial stage of solid electrolyte interphase (SEI) formation in lithium ion battery”, The 248th ACS National Meeting & Exposition, 10-14 August 2014, San Francisco, CA, USA.
  • [Invited] Y. Tateyama "DFT Simulation Study on Reactions in Electrolyte and at Electrode-Electrolyte Interface in Lithium Ion Battery”, The Eighth International Conference on the Science and Technology for Advanced Ceramics (STAC8), 25-27 June 2014, Yokohama, Japan.
  • [Invited] Y. Tateyama, "Theoretical study on structures and electronic states of boron-doped diamond (BDD) electrode/water interfaces" International Symposium on Diamond Electrochemistry, 18-19 March 2014, Keio University, Yokohama, Japan
  • [Invited] Y. Tateyama, "Novel mechanism of reductive decomposition of electrolyte in LIB: A DFT free energy analysis on K(京) computer" MANA International Symposium 2014, 5-7 March 2014, Epochal Tsukuba, Tsukuba, Japan
  • [Invited] Y. Tateyama, "Additive effect on reductive decomposition and binding of carbonate-based electrolyte in Lithium ion battery: A DFT free energy analysis" TNT Japan 2014, 29-31 January 2014, Tokyo Big Sight, Koto-ku, Tokyo, Japan.
  • [Invited] Y. Tateyama, "DFT-MD Analysis of Redox Reaction at Sollid-Electrolyte Interface in Battery and Solar Cell" The 16th Asian Workshop on First-Principles Electronic Structure Calculations (Asian-16) 28-30 October 2013, Jiuhua Resort & Convention Center VIP building, Beijing, China.
  • [Invited] Y. Tateyama, "DFT-MD Analysis of Redox Reactions at TiO2/Solution Interfaces in Photocatalysis and Dye-Sensitized Solar Cell" German-Japanese International Workshop“structure and control of interfaces, 08-10 January 2013, Magnus House (DPG), Berlin, Germany[Invited] DFT approaches to semiconductor/oxide-solution interfaces for catalysts and solar cells MASP 2012, 23 June-13 July 2012, ISSP, The University of Tokyo, Kashiwa, Chiba, Japan
  • [Invited] "Ab Initio Free Energy Calculation Methods for Redox Reactions", Y. Tateyama, International Conference on Core Research and Engineering Science of Advanced Materials (Invited),Osaka University, May-June 2011.
  • [Invited] Y. Tateyama, Japan Chemical Society Annual Meeting (Invited), March 2011
  • [Invited] "Ab initio free energy approach to redox reaction in solutionand on solid/solution interface / Ab initio free energy approach", Y. Tateyama, 2009 WPI-AIMR annual workshop (Invited), Zaou Royal Hotel, March 2010