Yoshitaka Tateyama, Bo Gao, Randy Jalem, Jun Haruyama,Curr. Opin. Electrochem.17, 149-157 (2019).“Theoretical picture of positive electrode / solid electrolyte interface in all-solid-state battery from electrochemistry and semiconductor physics viewpoints”
Atsushi Ishikawa, Yoshitaka Tateyama,J. Comp. Chem.40, 1866-1873(2019).“Reaction Energy Benchmarks of Hydrocarbon Combustion by Gaussian Basis and Plane Wave Basis Approaches”
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”
Hiromasa Shiiba, Nobuyuki Zettsu, Miho Yamashita, Hitoshi Onodera, Randy Jalem, Masanobu Nakayama, Katsuya Teshima,J. Phys. Chem. C122, 21755-21762 (2018).“Molecular Dynamics Studies on the Lithium Ion Conduction Behaviors Depending on Tilted Grain Boundaries with Various Symmetries in Garnet-Type Li7La3Zr2O12”
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. A6, 3747-3753 (2018). “Oxygen redox in hexagonal layered NaxTMO3 (TM =4d elements) for high capacity Na ion 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”
Makito Takagi, Tetsuya Taketsugu, Hiori Kino, Yoshitaka Tateyama, Kiyoyuki Terakura, Satoshi Maeda,Phys. Rev. B95, 184110 (2017). “Global search for low-lying crystal structures using the artificial force induced reaction method: A case study on carbon”
Jun Haruyama, Keitaro Sodeyama, Yoshitaka Tateyama,ACS Appl. Mater. Interfaces9, 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. B121, 180-188 (2017). “The Solvation Structure of Lithium Ions in an Ether Based Electrolyte Solution from First-Principles Molecular Dynamics”
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”
Jun Haruayama, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama,Acc. Chem. Res.49, 554-561 (2016),“Surface Properties of CH3NH3PbI3 for Perovskite Solar Cells”
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”
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”
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”
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”
“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).
"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. B88, 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).
"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. B1, 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)
“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. Express5, 042303 (2012)
“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. C115, 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. C114, 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 Materials19, 772-777 (2010)
“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. Matter21, 064229, (2009)
“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)