原著論文

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原著論文

2015年度

  1. Visible-Light-Assisted Selective Catalytic Reduction of NO with NH3 over Dye-Modified TiO2 Photocatalysts, Akira Yamamoto, Kentaro Teramura, Saburo Hosokawa, Tetsuya Shishido, Tsunehiro Tanaka, ChemCatChem, 7, 1818-1825 (2015).
  2. Noble-Metal-Free NOx Storage over Ba-Modified TiO2 Photocatalysts under UV-Light Irradiation at Low Temperatures, Akira Yamamoto, Yuto Mizuno, Kentaro Teramura, Saburo Hosokawa, Tetsuya Shishido, Tsunehiro Tanaka, ACS Catal., 5, 2939-2943 (2015).
  3. A Theoretical Approach to La L1-edge XANES Spectra of La Complex Oxides and Their Local Configuration, Hiroyuki Asakura, Tetsuya Shishido, Kentaro Teramura, Tsunehiro Tanaka, Journal of Chemical Physics, 142, 164507 (8 pages) (2015).
  4. Highly Efficient Photocatalytic Conversion of CO2 into Solid CO Using H2O as a Reductant over Ag-Modified ZnGa2O4, Zheng Wang, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, J. Mater. Chem. A, 3, 11313-11319 (2015).
  5. Solvothermal Synthesis of Ca2Nb2O7 Fine Particles and Their High Activity for Photocatalytic Water Splitting into H2 and O2 under UV Light Irradiation, Akitoshi Nakamura, Osamu Tomita, Masanobu Higashi, Saburo Hosokawa, Tsunehiro Tanaka, Ryu Abe, Chem. Lett., 44, 1001-1003 (2015).
  6. Oxygen Storage Capacity of Sr3Fe2O7-δ Having High Structural Stability, Kosuke Beppu, Saburo Hosokawa, Kentaro Teramura, Tsunehiro Tanaka, J. Mater. Chem. A, 3, 13540-13545 (2015).
  7. Popping of Graphene Oxide: Application in Preparing Metal Nanoparticle Catalysts, Yongjun Gao, Xi Chen, Jiaguang Zhang, Hiroyuki Asakura, Tsunehiro Tanaka, Kentaro Teramura, Ding Ma, Ning Yan, Advanced Materials, 27, 4688-4694 (2015).
  8. Effect of Chloride Ion as a Hole Scavenger on the Photocatalytic Conversion of CO2 in an Aqueous Solution over Ni-Al Layered Double Hydroxides, Shoji Iguchi, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, Phys. Chem. Chem. Phys., 17, 17995-18003 (2015).
  9. Surface Ba Species Effective for Photoassisted NOx Storage over Ba-Modified TiO2 Photocatalysts, Akira Yamamoto, Yuto Mizuno, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, Appl. Catal. B: Environmental, 180, 283-290 (2016).
  10. Tuning the Selectivity toward CO Evolution in the Photocatalytic Conversion of CO2 by H2O through the Modification of Ag-loaded Ga2O3 with a ZnGa2O4 Layer, Zheng Wang, Kentaro Teramura, Zeai Huang, Saburo Hosokawa, Yoshihisa Sakata, Tsunehiro Tanaka, Catalysis Science & Technology, 6, 1025-1032 (2016).
  11. Synthesis of Niobium Oxide Nanoparticles with Plate Morphology Utilizing Solvothermal Reaction and Their Performances for Selective Photooxidation, Kazuki Tamai, Saburo Hosokawa, Kentaro Teramura, Tetsuya Shishido, Tsunehiro Tanaka, Appl. Catal. B: Environmental, 182, 469-475 (2016).
  12. Effect of Ti3+ Ions and Conduction Band Electrons on Photocatalytic and Photoelectrochemical Activity of Rutile Titania for Water Oxidation, Fumiaki Amano, Masashi Nakata, Akira Yamamoto, Tsunehiro Tanaka, J. Phys. Chem. C, 120, 6467-6474 (2016).
  13. Dehydrogenative synthesis of benzimidazoles under mild conditions with supported iridium catalysts, Keisuke Tateyama, Kenji Wada, Hiroki Miura, Saburo Hosokawa, Ryu Abe, Masashi Inoue, Catal. Sci. Technol., 6, 1677-1684 (2016).
  14. Phosphine-stabilized, oxide-supported rhodium catalysts for highly efficient silylation coupling reactions, Shinji Tsukada, Kenji Wada, Hiroki Miura, Saburo Hosokawa, Ryu Abe, Masashi Inoue, Res. Chem. Intermed., 41, 9575-9586 (2015).
  15. CO Oxidation Activity of Thermally Stable Fe-Cu/CeO2 Catalysts Prepared by Dual-mode Arc-plasma Process, S. Hinokuma, N. Yamashita, Y. Katsuhara, H. Kogami, M. Machida, Catalysis Science & Technology, 5, 3945-3952 (2015).
  16. Tuning Electron Deficiency of Rh Supported on Metal Phosphates for Three-Way Catalysis, M. Machida, T. Eidome, S. Minami, H. P. Buwono, S. Hinokuma, Y. Nagao, Y. Nakahara, The Journal of Physical Chemistry C, 119, 11653-11661 (2015).
  17. Surface Properties of Rh/AlPO4 Catalyst Providing High Resistance to Sulfur and Phosphorous Poisoning, H. P. Buwono, S. Minami, K. Uemura, M. Machida, Industrial & Engineering Chemistry Research, 54, 7233–7240 (2015).
  18. Nanoparticle Catalyst Preparation Using Pulsed Arc-Plasma Deposition, S. Hinokuma, S. Misumi, H. Yoshida, M. Machida, Catalysis Science & Technology, 5, 4249-4257 (2015).
  19. Rh Supported on LaPO4/SiO2 Nanocomposites as Thermally Stable Catalysts for TWC Applications, H. P. Buwono, T. Eidome, S. Minami, S. Hinokuma, Y. Nagao, Y. Nakahara, M. Machida, Emission Control Science & Technology, 1, 284-291 (2015).
  20. A Thermally Stable Cr−Cu Surface Nanostructure over CeO2 as a Substitute for Platinum-group Metal Catalysts, H. Yoshida, N. Yamashita, S. Ijichi, Y. Okabe, S. Misumi, S. Hinokuma, M. Machida, ACS Catalysis, 5, 6738-6747 (2015).
  21. Oxidative Addition of CH3I to Au- in the Gas Phase, Satoru Muramatsu, Kiichirou Koyasu, Tatsuya Tsukuda, J. Phys. Chem. A, 120, 957-963 (2016).
  22. Application of group V polyoxometalate as efficient base catalyst: a case study of decaniobate cluster, Shun Hayashi, Seiji Yamazoe, Kiichirou Koyasu, Tatsuya Tsukuda, RSC Advances, 6, 16239-16242 (2016).
  23. Hierarchy of bond stiffnesses within icosahedral-based gold clusters protected by thiolates, Seiji Yamazoe, Shinjiro Takano, Wataru Kurashige, Toshihiko Yokoyama, Kiyofumi Nitta, Yuichi Negishi, Tatsuya Tsukuda, Nature Communications, 7, 10414 (7 pages) (2016).
  24. The electrooxidation-induced structural changes of gold di-superatomic molecules: Au23 vs. Au25, Shota Matsuo, Seiji Yamazoe, Jing-Qiang Goh, Jaakko Akola, Tatsuya Tsukuda, Phys. Chem. Chem. Phys., 18, 4822-4227 (2016).
  25. Repeated appearance and disappearance of localized surface plasmon resonance in 1.2 nm gold clusters induced by adsorption and desorption of hydrogen atoms, Ryo Ishida, Seiji Yamazoe, Kiichirou Koyasu, Tatsuya Tsukuda, Nanoscale, 8, 2544-2547 (2015).
  26. Synthesis and Catalytic Application of Ag44 Clusters Supported on Mesoporous Carbon, Masaru Urushizaki, Hirokazu Kitazawa, Shinjiro Takano, Ryo Takahata, Seiji Yamazoe, Tatsuya Tsukuda, J. Phys. Chem. C, 119, 27483-27488 (2015).
  27. Slow-reduction synthesis of a thiolate-protected one-dimensional gold cluster showing an intense near-infrared absorption, Shinjiro Takano, Seiji Yamazoe, Kiichirou Koyasu, Tatsuya Tsukuda, J. Am. Chem. Soc., 137, 7027-7030 (2015).
  28. Direct Synthesis of Cyclic Imides from Carboxylic Anhydrides and Amines by Nb2O5 as a water-tolerant Lewis acid Catalyst, Md. A. Ali, Sondomoyee K. Moromi, Abeda S. Touchy, Ken-ichi Shimizu, ChemCatChem, 8, 891-894 (2016).
  29. Amidation of Carboxylic Acids with Amines by Nb2O5 as a Reusable Lewis Acid Catalyst, Md. A. Ali, S. M. A. H. Siddiki, Wataru Onodera, Kenichi Kon, Ken-ichi Shimizu, ChemCatChem, 7, 3555-3561 (2015).
  30. A Heterogeneous Niobium(V) Oxide Catalyst for the Direct Amidation of Esters, Md. A. Ali, S. M. A. H. Siddiki, K. Kon, K. Shimizu, ChemCatChem, 7, 2705-2710 (2015).
  31. Acceptorless dehydrogenative synthesis of benzothiazoles and benzimidazoles from alcohols or aldehydes by heterogeneous Pt catalysts under neutral conditions, Chandan Chaudhari, S. M. A. Hakim Siddiki, Ken-ichi Shimizu, Tetrahedron Letters, 56, 4885-4888 (2015).
  32. Unprecedented Reductive Esterification of Carboxylic Acids under Hydrogen by Reusable Heterogeneous Platinum Catalysts, Abeda S. Touchy, Kenichi Kon, Wataru Onodera, Ken-ichi Shimizu, Adv. Synth. Catal., 357, 1499-1506 (2015).
  33. Acceptorless dehydrogenative lactonization of diols by Pt-loaded SnO2 catalysts, Abeda Sultana Touchy, Ken-ichi Shimizu, RSC Adv., 5, 29072-29075 (2015).
  34. Dual Lewis Acidic/Basic Pd0.5Ru0.5-Poly(N-vinyl-2-pyrrolidone) Alloyed Nanoparticle: Outstanding Catalytic Activity and Selectivity in Suzuki-Miyaura Cross-Coupling Reaction, M. S. Kutubi, K. Sato, K. Wada, T. Yamamoto, S. Matsumura, K. Kusada, H. Kobayashi, H. Kitagawa, K. Nagaoka, ChemCatChem, 7, 3887-3894 (2015).
  35. Uniform Anatase Single-Crystal Cubes with Highly Thermal Stability and Fully Enclosed by Active {010} and {001} Facets, M. Wen, P. Liu, K. Mori, Y. Kuwahara, S. Xiao, H. Yamashita, H. Li, D. Zhang, RSC Advances, 5, 11029-11035 (2015).
  36. Synthesis of Ce Ions Doped Metal-Organic Framework for Promoting Catalytic H2 Production from Ammonia Borane under Visible Light Irradiation, M. Wen, Y. Kuwahara, K. Mori, H. Yamashita, Journal of Material Chemistry A, 3, 14134-14141 (2015).
  37. Efficient Visible-Light-Responsive CO2 Reduction System Using Rhenium Complex Intercalated into Zirconium Phosphate Layered Matrix, M. Wen, K. Mori, Y. Kuwahara, H. Yamashita, ChemCatChem, 7, 3519-3525 (2015).
  38. Plasmonic Molybdenum Oxide Hybrid with Reversible Tunability for Visible-Light-Enhanced Catalytic Reactions, H. Cheng, Y. Kuwahara, K. Mori, H. Yamashita, Advanced Materials, 27, 4616-4621 (2015).
  39. Environmental Transmission Electron Microscopy Study of Diesel Carbon Soot Combustion at Simulated Catalytic Reaction Conditions, K. Mori, T. Sato, K. Watanabe, H. Yamashita, ChemPhysChem, 16, 1317-1356 (2015).
  40. Synthesis of Fe-Ni alloy on a Ceria Support as a Noble-Metal-Free Catalyst for Hydrogen Production from Chemical Hydrogen Storage Materials, K. Mori, T. Taga, H. Yamashita, ChemCatChem, 7, 1285-1291 (2015).
  41. Synergic Catalysis of PdCu Alloy Nanoparticles within a Macroreticular Basic Resin for Hydrogen Production from Formic Acid, K. Mori, H. Tanaka, M. Dojo, K. Yoshizawa, H. Yamashita, Chemistry – A European Journal, 21, 12085-12092 (2015).
  42. Color-controlled Ag Nanoparticles and Nanorods within Confined Mesopores: Microwave-assisted Rapid Synthesis and Application in Plasmonic Catalysis under Visible-light Irradiation, K. Mori, P. Verma, R. Hayashi, K. Fuku, H. Yamashita, Chemistry – A European Journal, 21, 11885-11893 (2015).
  43. Nickel-supported Carbon Nitride Photocatalyst Combined with Organic Dye for Visible-light-driven Hydrogen Evolution from Water, K. Mori, T. Itoh, H. Kakudo, T. Iwamoto, Y. Masui, M. Onaka, H. Yamashita, Physical Chemistry Chemical Physics, 17, 24086-24091 (2015).
  44. Enhancement of Pd-catalyzed Suzuki Miyaura Coupling Reaction Assisted by Localized Surface Plasmon Resonance of Au nanorods, M. Wen, S. Takakura, K. Fuku, K. Mori, H. Yamashita, Catalysis Today, 242, 381-385 (2015).
  45. Efficient Hydrogen Generation from Ammonia borane on Skeletal Cu Catalysts Prepared from Cu-Ti Amorphous Alloys, A. Nozaki, S. Kittima, Y. Tanihara, Y. Kuwahara, T. Ohmichi, T. Kamegawa, K. Mori, H. Yamashita, Materials Transactions, 56, 485-489 (2015).
  46. Active Skeletal Ni Catalysts Prepared from Ni-Zr Amorphous Alloys by Oxygen Treatment, A. Nozaki, Y. Tanihara, Y. Kuwahara, T. Ohmichi, T. Kamegawa, K. Mori, H. Yamashita, Applied Catalysis A: General, 504, 559-564 (2015).
  47. Design of Plasmonic Pd/Ag Bimetallic Nanocatalyst on SBA-15 Mesoporous Silica, P. Verma, Y. Kuwahara, K. Mori, H. Yamashita, Journal of Material Chemistry A, 3, 18889-18897 (2015).
  48. New Method for the Synthesis of Ru Nanoparticles Using Photoexcited Fullerene C60-containing Mesoporous Silica as a Catalyst Support, K. Nakatsuka, Y. Kuwahara, K. Mori, H. Yamashita, Chemistry Letters, 44, 1691-1693 (2015).
  49. Preparation of Pt/C catalyst by coaxial arc plasma deposition for polymer electrolyte membrane fuel cells, Y. Agawa, M. Kunimatsu, T. Ito, Y. Kuwahara, H. Yamashita, ECS Electrochemistry Letters, 4, F57-F60 (2015).
  50. Investigation of Pd Nanoparticles Supported on Zeolites for Hydrogen Production from Formic Acid Dehydrogenation, M. Navlani-García, M. Martis, D. Lozano-Castelló, K. Mori, H. Yamashita, Catalysis Science and Technology, 5, 364-371 (2015).
  51. Size Effect of Carbon-supported Pd Nanoparticles in the Hydrogen Production from Formic Acid, M. Navlani-García, K. Mori, M. Wen, Y. Kuwahara, H. Yamashita, Bulletin of the Chemical Society of Japan, 88, 1500-1502 (2015).
  52. Synthesis of Ca-based Layered Double Hydroxide from Blast Furnace Slag and Its Catalytic Applications, Y. Kuwahara, H. Yamashita, ISIJ International, 55, 1531-1537 (2015).
  53. Photocatalytic Epoxidation of Olefins Using Molecular O2 by TiO2 Incorporated in Hydrophobic Y Zeolite, Y. Kuwahara, Y. Magatani, H. Yamashita, Rapid Communication in Photoscience, 4, 19-21 (2015).
  54. Ru nanoparticles Confined in Zr-Containing Spherical Mesoporous Silica Containers for Hydrogenation of Levulinic Acid and Its Esters into γ-Valerolactone at Ambient Conditions, Y. Kuwahara, Y. Magatani, H. Yamashita, Catalysis Today, 258, 262-269 (2015).
  55. Enhanced Photocatalytic Properties of TiO2-loaded Porous Silica with Hierarchical Macroporous and Mesoporous Architectures in Water Purification, T. Kamegawa, Y. Ishiguro, H. Seto, H. Yamashita, Journal of Materials Chemistry A, 3, 2323-2330 (2015).
  56. Hydroxylation of Phenol on Iron-containing Mesoporous Silica with Hierarchical Macroporous Architecture, T. Kamegawa, T. Ando, Y. Ishiguro, H. Yamashita, Bulletin of the Chemical Society of Japan, 88, 572-574 (2015).
  57. Hydrophobic modification of SO3H-functionalized mesoporous silica and investigations on the enhanced catalytic performance, T. Kamegawa, A. Mizuno, H. Yamashita, Catalysis Today, 243, 153-157 (2015).
  58. Unique surface properties of nanocomposite thin film photocatalysts of TiO2 and poly(tetrafluoroethylene), T. Kamegawa, K. Irikawa, H. Yamashita, Chemistry Letters, 44, 509-511 (2015).
  59. Synthesis of Highly Visible Light Active TiO2-2-Naphthol Surface Complex and Its Application in Photocatalytic Chromium(VI) Reduction, P. Karthik, R. Vinoth, S. G. Babu, M. Wen, T. Kamegawa, H. Yamashita, B. Neppolian, RSC Advances, 5, 39752-39759 (2015).
  60. Automotive Three Way Catalytic Activity of Fe-Ni/Ceria, A. Satsuma, K. Ueda, Y. Ito, C. A. Ang, J. Ohyama, Chem. Lett., 44, 703–705 (2015).
  61. Effect of Heterogeneous Acid-Base Catalysis on Conversion of 5-Hydroxymethylfurfural into a Cyclopentanone Derivative, J. Ohyama, R. Kanao, Y. Ohira, A. Satsuma, Green Chem., 18, 676-680 (2016).
  62. Preparation of TiO2-Supported Twinned Gold Nanoparticles by CO Treatment and Their CO Oxidation Activity, J. Ohyama, T. Koketsu, Y. Yamamoto, S. Arai, A. Satsuma, Chem. Commun., 51, 15823-15826 (2015).
  63. Low temperature combustion over supported Pd catalysts – Strategy for catalyst design, A. Satsuma, K. Osaki, M. Yanagihara, J. Ohyama, K. Shimizu, Catal. Today, 258, 83-89 (2015).
  64. Investigation of Size Effect of Ag Nanoparticles on Oxygen Reduction Reaction Using Ag/Co/C Catalysts Prepared by Galvanic Deposition Method, J. Ohyama, Y. Okata, Y. Yamamoto, S. Arai, A. Satsuma, Catal. Lett., 146, 22-27 (2016).
  65. Atomic-Scale Insight into the Structural Effect of a Supported Au Catalyst Based on a Size-Distribution Analysis Using Cs-STEM and Morphological Image-Processing, J. Ohyama, A. Esaki, T. Koketsu, Y. Yamamoto, S. Arai, A. Satsuma, J. Catal., 335, 24-35 (2016).
  66. Ag-M (M: Ni, Co, Cu, Fe) Bimetal Catalysts prepared by Galvanic Deposition Method for CO oxidation, Y. Mahara, H. Ishikawa, J. Ohyama, K. Sawabe, A. Satsuma, Catal. Today, 265, 2-6 (2016).
  67. Direct observation of catalytic oxidation of particulate matter using in situ TEM, Kohei Kamatani, Kimitaka Higuchi, Yuta Yamamoto, Shigeo Arai, Nobuo Tanaka, M. Ogura, Scientific Reports, 5, 10161 (6 pages) (2015).
  68. Intermolecular [2+2+1] Carbonylative Cycloaddition of Aldehydes with Alkynes, Followed by Oxidation to Gamma-Hydroxybutenolides by a Supported Ruthenium Catalyst, Hiroki Miura, Kazuki Takeuchi, Tetsuya Shishido, Angewandte Chemie Int. Ed., 55, 278–282 (2016).
  69. Fluorescence via Reverse Intersystem Crossing from Higher Triplet States, Tohru Sato, J. Comput. Chem. Jpn., 14, 189-192 (2015).
  70. Highly Efficient Blue Electroluminescence Using Delayed-Fluorescence Emitters with Large Overlap Density between Luminescent and Ground States, Katsuyuki Shizu, Hiroki Noda, Hiroyuki Tanaka, Masatsugu Taneda, Motoyuki Uejima, Tohru Sato, Kazuyoshi Tanaka, Hironori Kaji, Chihaya Adachi, J. Phys. Chem. C, 119, 26283-26289 (2015).
  71. Pseudo Jahn-Teller Origin of Buckling Distortions in Two-Dimensional Triazine-Based Graphitic Carbon Nitride (g-C3N4) Sheets, Alexander Ivanov, Evan Miller, Alexander Boldyrev, Yuichiro Kameoka, Tohru Sato, Kazuyoshi Tanaka, J. Phys. Chem. C, 119, 12008-12015 (2015).
  72. Reactivity of Endohedral Metallofullerene La2@C80 in Nucleophilic and Electrophilic Attacks: Vibronic Coupling Density Approach, Naoki Haruta, Tohru Sato, Kazuyoshi Tanaka, J. Org. Chem., 80, 141-147 (2016).
  73. Photocatalytic reduction of CO2 with water promoted by Ag clusters in Ag/Ga2O3 photocatalysts, M. Yamamoto, T. Yoshida, N. Yamamoto, T. Nomoto, Y. Yamamoto, S. Yagi, H. Yoshida, J. Mater. Chem. A, 3, 16810-16816 (2015).
  74. Vilsmeier–Haack Type Formylation on 6-Aryl-1,4-dithiafulvenes and Syntheses of Novel Extended Tetrathiafulvalene Donors, Atsushi Fujioka, Takashi Kubo, Miho Watanabe, Masafumi Ueda, Hisakazu Miyamoto, Yohji Misaki, Synthesis, 71, 845-854 (2016).
  75. Synthesis of New Electron Donor ClMe3-TTP: Structures and Properties of (ClMe3-TTP)3X (X = PF6 and AsF6), Takashi Shirahata, Shuhei Kohno, Keisuke Furuta, Yusuke Oka, Yohji Misaki, Bull. Chem. Soc. Jpn., 88, 1086-1092 (2015).
  76. New tris- and pentakis-fused donors containing extended tetrathiafulvalenes: New positive electrode materials for rechargeable batteries, Shintaro Iwamoto, Yuu Inatomi, Daisuke Ogi, Satoshi Shibayama, Yukiko Murakami, Minami Kato, Kazuyuki Takahashi, Kazuyoshi Tanaka, Nobuhiko Hojo, Yohji Misaki, Beilstein J. Org. Chem., 11, 1136-1147 (2015).
  77. Synthesis and Properties of Fused π-Electron Donors Possessing Vinylogous 1,3-Dithole[5]radialene Units, Takashi Matsuda, Masafumi Ueda, Rina Kondo, Mizuka Suwaki, Yohji Misaki, Bull. Chem. Soc. Jpn., 88, 850-856 (2015).
  78. Synthesis, Structures, and Electrochemical Properties of New Extensively Conjugated TTF, Daisuke Ogi, Shuka Yoshimoto, Takashi Shirahata, Yohji Misaki, Chem. Lett., 44, 554-556 (2015).
  79. 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).
  80. Off-Stoichiometry in Alluaudite-Type Sodium Iron Sulfate Na2+2xFe2-x(SO4)3 as an Advanced Sodium Battery Cathode Materia, Gosuke Oyama, Shin-ichi Nishimura, Yuya Suzuki, Masashi Okubo, Atsuo Yamada, ChemElectroChem, 2, 1019-1023 (2015).
  81. Ab initio study of sodium intercalation into disordered carbon, Ping-chun Tsai, Sai-Cheong Chung, Shi-kang Lin, Atsuo Yamada, J. Mater. Chem. A, 3, 9763-9768 (2015).
  82. Pseudocapacitance of MXene nanosheets for high-power sodium-ion hybrid capacitors, Xianfen Wang, Satoshi Kajiyama, Hiroki Iinuma, Eiji Hosono, Shinji Oro, Isamu Moriguchi, Masashi Okubo, Atsuo Yamada, Nature Comm., 6, 6544 (6 pages) (2015).
  83. Synthesis and Electrochemistry of Na2.5(Fe1-yMny)1.75(SO4)3 Solid Solutions for Na-Ion Batteries, Suhao Wei, Benoit Mortemard de Boisse, Gyosuke Oyama, Shin-ichi Nishimura, Atsuo Yamada, ChemElectroChem, 3, 209-213 (2016).
  84. Redox Potential Paradox in NaxMO2 for Sodium-Ion Battery Cathodes, Yusuke Nanba, Tatsumi Iwao, Benoit Mortemard de Boisse, Wenwen Zhao, Eiji Hosono, Daisuke Asakura, Hideharu Niwa, Hisao Kiuchi, Jun Miyawaki, Yoshihisa Harada, Masashi Okubo, Atsuo Yamada, Chem. Mater., 28, 1058-1065 (2016).
  85. Review-Superconcentrated Electrolytes for Lithium Batteries, Yuki Yamada, Atsuo Yamada, J. Electrochem. Soc., 162, A2406-A2423 (2015).
  86. Electrochemical properties of tin oxide anodes for sodium-ion batteries, Ying Ching Lu, Chuze Ma, Judith Alvarado, Takafumi Kidera, Nikolay Dimov, Ying Shirley Meng, Shigeto Okada, J. Power Sources, 284, 287-295 (2015).
  87. Insight into the Limited Electrochemical Activity of NaVP2O7, Yngho Kee, Nikolay Dimov, Aleksandar Staykov, Prabeer Barpanda, Ying-Ching Lu, Keita Minami, Shigeto Okada, RSC Advances, 5, 64991-64996 (2015).
  88. Improved electrochemical performance of tin-sulfide anodes for sodium-ion batteries, Ying Ching Lu, Chuze Ma, Judith Alvarado, Nikolay Dimov, Ying Shirley Meng, Shigeto Okada, J. Mater. Chem. A, 3, 16971-16977 (2015).
  89. New Insight into Structural Evolution in Layered NaCrO2 during Electrochemical Sodium Extraction, Kei Kubota, Issei Ikeuchi, Tetsuri Nakayama, Chikara Takei, Naoaki Yabuuchi, Hiromasa Shiiba, Masanobu Nakayama, and Shinichi Komaba, Journal of Physical Chemistry C, 119, 166-175 (2015).
  90. Potassium intercalation into graphite to realize high-voltage/high-power potassium-ion batteries and potassium-ion capacitors, Shinichi Komaba, Tatsuya Hasegawa, Mouad Dahbi, Kei Kubota, Electrochemistry Communications, 60, 172-175 (2015).
  91. Black Phosphorus as a High-Capacity, High-Capability Negative Electrode for Sodium-Ion Batteries: Investigation of the Electrode/Electrolyte Interface, Mouad Dahbi, Naoaki Yabuuchi, Mika Fukunishi, Kei Kubota, Kuniko Chihara, Kazuyasu Tokiwa, Xue-fang Yu, Hiroshi Ushiyama, Koichi Yamashita, Jin-Young Son, Yi-Tao Cui, Hiroshi Oji, Shinichi Komaba, Chemistry of Materials, 28, 1625-1635 (2016).
  92. Effects of Gallium Doping in Garnet-Type Li7La3Zr2O12 Solid Electrolytes, R. Jalem, M. Rushton, W. Manalastas, M. Nakayama, T. Kasuga, J. A. Kilner, R. W. Grimes, Chemistry of Materials, 27, 2821-2831 (2015).
  93. Informatics-Aided DFT Study on the Li Ion Transport of Tavorite-Type LiMTO4F (M3+-T5+, M2+-T6+), R. Jalem, M. Kimura, M. Nakayama, T. Kasuga, J. Chem. Inform. Model, 55, 1158-1168 (2015).
  94. Insights into the Lithium-Ion Conduction Mechanism of Garnet-Type Cubic Li5La3Ta2O12 by ab-Initio Calculations, R. Jalem, M. Nakayama, W. Manalastas, J. A. Kilner, R. W. Grimes, T. Kasuga, K. Kanamura, J. Phys. Chem. C, 119, 20783–20791 (2015).
  95. Prevention of Reaction between (Ba,Sr)(Co,Fe)O3 Cathodes and Yttria-stabilized Zirconica Electrolytes for Intermediate-temperatue Solid Oxide Fuel Cells, H. Sumi, T. Ohshiro, M. Nakayama, T. Suzuki, Y. Fujishiro, Electrochim. Acta, 184, 403-409 (2015).
  96. Efficient automatic screening for Li ion conductive inorganic oxides with bond valence pathway models and percolation algorithm, M. Nakayama, M. Kimura, R. Jalem, T. Kasuga, Jpn. J. Appl. Phys., 55, 01AH05 (4 pages) (2016).
  97. Density functional studies of olivine-type LiFePO4 and NaFePO4 as positive electrode materials for rechargeable lithium and sodium ion batteries, M. Nakayama, S. Yamada, R. Jalem, T. Kasuga, Solid State Ionics, 286, 40-44 (2016).
  98. First-Principles Investigation of the Na+ Ion Transport Property in Oxyfluorinated Titanium(IV) Phosphate Na3Ti2P2O10F, R. Jalem, R. Natsume, M. Nakayama, T. Kasuga, J. Phys. Chem. C, 120, 1438-1445 (2016).
  99. Association of defects in doped non-stoichiometric ceria from first principles, S. Grieshammer, M. Nakayama, M. Martin, Phys. Chem. Chem. Phys., 18, 3804-3811 (2016).
  100. Thermal and Electrochemical Stability of Tetraglyme-Magnesium Bis(trifluoromethanesulfonyl)amide Complex: Electric Field Effect of Divalent Cation on Solvate Stability, Shoshi Terada, Toshihiko Mandai, Soma Suzuki, Seiji Tsuzuki, Katsuya Watanabe, Yutaro Kamei, Kazuhide Ueno, Kaoru Dokko, Masayoshi Watanabe, The Journal of Physical Chemistry C, 120, 1353-1365 (2016).
  101. Rechargeable Mg battery cathode TiS3 with d-p orbital hybridized electronic structures, K. Taniguchi, Y. Gu, Y. Katsura, T. Yoshino, H. Takagi, Applied Physics Express, 9, 011801 (4 pages) (2016).
  102. Rechargeable magnesium-ion battery based on a TiSe2-cathode with d-p orbital hybridized electronic structure, Y. Gu, Y. Katsura, T. Yoshino, H. Takagi, K. Taniguchi, Scientific Reports, 5, 12486 (9 pages) (2015).
  103. Programmable Persistent Interfacial Metallic State Induced by Frozen Ions in Inorganic-Glass Solid Electrolyte, K. Taniguchi, T. Fukamichi, K. Itaka, H. Takagi, Advanced Functional Materials, 25, 3043-3048 (2015).
  104. Sodium-ion Conducting Na3PS4 Electrolyte Synthesized via a Liquid-phase Process Using N-Methylformamide, S. Yubuchi, A. Hayashi, M. Tatsumisago, Chem. Lett., 44, 884-886 (2015).
  105. Evaluation of Mechanical Properties of Na2S-P2S5 Sulfide Glass Electrolytes, M. Nose, A. Kato, A. Sakuda, A. Hayashi, M. Tatsumisago, J. Mater. Chem. A, 3, 22061-22065 (2015).
  106. Inorganic-organic hybrid ionic liquid electrolytes for Na secondary batteries, Kazuhiko Matsumoto, Ryosuke Taniki, Toshiyuki Nohira, Rika Hagiwara, Journal of the Electrochemical Society, 162, A1409-A1414 (2015).
  107. Electrochemical performance of hard carbon negative electrodes for ionic liquid-based sodium ion batteries over a wide temperature range, Changsheng Ding, Toshiyuki Nohira, Rika Hagiwara, Atsushi Fukunaga, Shoichiro Sakai, Koji Nitta, Electrochimica Acta, 176, 344-349 (2015).
  108. A high-capacity TiO2/C negative electrode for sodium secondary batteries with an ionic liquid electrolyte, Changsheng Ding, Toshiyuki Nohira, Rika Hagiwara, Journal of Materials Chemistry A, 3, 20767-20771 (2015).
  109. Improved electrochemical performance of NaVOPO4 positive electrodes at elevated temperature in an ionic liquid electrolyte, Chih-Yao Chen, Kazuhiko Matsumoto, Toshiyuki Nohira, Rika Hagiwara, Journal of The Electrochemical Society, 162, A2093-A2098 (2015).
  110. Modeling Molecular Systems at Extreme Pressure by an Extension of the Polarizable Continuum Model (PCM) Based on the SAC-CI Method: Confined Electronic Excited States of Furan as a Test Case, R. Fukuda, M. Ehara, R. Cammi, J. Chem. Theory Comput., 11, 2063-2076 (2015).
  111. Synthesis and Optical Properties of Imidazole and Benzimidazole-Based Fused π-Conjugated Compounds: Influence of Substituent, Counter Anion, and π-Conjugated System, K. Takagi, K. Kusafuka, Y. Ito, K. Yamauchi, K. Ito, R. Fukuda, M. Ehara, J. Org. Chem., 80, 7172-7183 (2015).
  112. Projected CAP/SAC-CI Method with Smooth Voronoi Potential for Calculating Resonance States, M. Ehara, R. Fukuda, T. Sommerfeld, J. Comput. Chem., 37, 242-249 (2016).
  113. Reactivity of gold clusters in the regime of structural fluxionality, M. Gao, A. Lyalin, M. Takagi, S. Maeda, T. Taketsugu, J. Phys. Chem. C, 119, 11120-11130 (2015).
  114. An integral equation theory for solvation effects on the molecular structural fluctuation, Yoshihiro Matsumura, Hirofumi Sato, J. Chem. Phys., 143, 014104 (8 pages) (2015).
  115. Solvent structure of ionic liquid with carbon dioxide, Kenichi Kikui, Seigo Hayaki, Kentaro Kido, Daisuke Yokogawa, Kento Kasahara, Yoshihiro Matsumura, Hirofumi Sato, Shigeyoshi Sakaki, J. Mol. Liq., 217, 12-16 (2015).
  116. An Ab Initio QM/MM-based Approach to Efficiently Evaluate Vertical Excitation Energies in Condensed Phases Including Nonequilibrium Solvation Effect, Hiroshi Nakano, Hirofumi Sato, J. Phys. Chem. B, 120, 1670-1678 (2016).
  117. Self-consistent parametrization of DFT + U framework using linear response approach: Application to evaluation of redox potentials of battery cathodes, Maxim Shishkin, Hirofumi Sato, Phys. Rev. B, 93, 085135 (13 pages) (2016).
  118. A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein–Zernike self-consistent field approach, Kentaro Kido, Kento Kasahara, Daisuke Yokogawa, Hirofumi Sato, J. Chem. Phys., 143, 014103 (9 pages) (2015).
  119. First-principles study of metal-insulator control by ion adsorption on Ti2C MXene dioxide monolayers, Y. Ando, S. Watanabe, Applied Physics Express, 9, 015001 (4 pages) (2016).
  120. 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).
  121. 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).
  122. 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).
  123. 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).
  124. Surface Properties of CH3NH3PbI3 for Perovskite Solar Cells, Jun Haruyama, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama, Acc. Chem. Res., 49, 554-561 (2016).
  125. Life of superoxide in aprotic Li–O2 battery electrolytes: simulated solvent and counter-ion effects, J. Scheers, D. Lidberg, K. Sodeyama, Z. Futera, Y. Tateyama, Phys. Chem. Chem. Phys., 18, 9961-9968 (2016).
  126. 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).
  127. Hydrogen Bonding Structure at Zwitterionic Lipid/Water Interface, Tatsuya Ishiyama, Daichi Terada, Akihiro Morita, J. Phys. Chem. Lett., 7, 216-220 (2016).
  128. Liquid/Liquid Interface Layering of 1-Butanol and [bmim]PF6 Ionic Liquid: A Nonlinear Vibrational Spectroscopy and Molecular Dynamics Simulation Study, Takashi Iwahashi, Tatsuya Ishiyama, Yasunari Sakai, Akihiro Morita, Doseok Kim, Yukio Ouchi, Phys. Chem. Chem. Phys., 17, 24587-24597 (2015).
  129. Construction of Exchange Repulsion in Terms of the Wave Functions at QM/MM Boundary Region, Hideaki Takahashi, Satoru Umino, Akihiro Morita, J. Chem. Phys., 143, 084104 (11 pages) (2015).
  130. Microscopic Barrier Mechanism of Ion Transport through Liquid-Liquid Interface, Nobuaki Kikkawa, Lingjian Wang, Akihiro Morita, J. Am. Chem. Soc., 137, 8022-8025 (2015).
  131. Surface Structure of Methanol/Water Solutions via Sum-Frequency Orientational Analysis and Molecular Dynamics Simulation, Takashi Ishihara, Tatsuya Ishiyama, Akihiro Morita, J. Phys. Chem. C, 119, 9879-9889 (2015).
  132. Revisiting the extrapolation of correlation energies to complete basis set limit, M. Okoshi, T. Atsumi, H. Nakai, J. Comput. Chem., 36, 1075–1082 (2015).
  133. A divide-and-conquer method with approximate Fermi levels for parallel computations, T. Yoshikawa, H. Nakai, Theor. Chem. Acc., 134, 53 (11 pages) (2015).
  134. Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions, M. Hayami, J. Seino, H. Nakai, J. Chem. Phys., 142, 204110 (13 pages) (2015).
  135. Theoretical Analysis of the Oxidation Potentials of Organic Electrolyte Solvents, M. Okoshi, A. Ishikawa, Y. Kawamura, H. Nakai, ECS Electrochem. Lett., 4, A103-A105 (2015).
  136. Theoretical Study of Extremely Long yet Stable Carbon-Carbon Bonds: Effect of Attractive C…H Interactions and Small Radical Stabilization of Diamondoids, D. Cho, Y. Ikabata, T. Yoshikawa, J. Y. Lee, H. Nakai, Bull. Chem. Soc. Jpn., 88, 1636-1641 (2015).
  137. Divide-and-conquer-type density-functional tight-binding simulations of proton diffusion in a bulk water system, H. Nakai, A. W. Sakti, Y. Nishimura, J. Phys. Chem. B, 120, 217-221 (2016).
  138. Contrasting mechanisms for CO2 absorption and regeneration processes in aqueous amine solutions: Insights from density-functional tight-binding molecular dynamics simulations, H. Nakai, Y. Nishimura, T. Kaiho, T. Kubota, H. Sato, Chem. Phys. Lett., 647, 127–131 (2016).
  139. Reducing the cost and preserving the reactivity in noble-metal-based catalysts: Oxidation of CO by Pt and Al-Pt alloy clusters supported on graphene, K. Koizumi, K. Nobusada, M. Boero, Chem. Eur. J, 22, 5181-5188 (2016).
  140. Reaction Pathway and Free Energy Landscape of Catalytic Oxidation of Carbon Monoxide Operated by a Novel Supported Gold–Copper Alloy Cluste, K. Koizumi, K. Nobusada, M. Boero, J. Phys. Chem. C, 119, 15421–15427 (2015).
  141. Effects of single atom doping on the ultrafast electron dynamics of M1Au24(SR)18 (M = Pd, Pt) nanoclusters, M. Zhou, H. Qian, M. Y. Sfeir, K. Nobusada, R. Jin, Nanoscale, 8, 7163-7171 (2016).
  142. Gold Quantum Boxes: On the Periodicities and the Quantum Confinement in the Au28, Au36, Au44, and Au52 Magic Series, C. Zeng, Y. Chen, K. Iida, K. Nobusada, K. Kirschbaum, K. J. Lambright, R. Jin, J. Am. Chem. Soc., 138, 3950-3953 (2016).
  143. Gold tetrahedra coil up: Kekulé-like and double helical superstructures, C. Zeng, Y. Chen, C. Liu, K. Nobusada, N. L. Rosi, R. Jin, Sci. Adv., 1, e1500425 (6 pages) (2015).
  144. Observation of Body-Centered Cubic Gold Nanocluster, C. Liu, T. Li, G. Li, K. Nobusada, C. Zeng, G. Pang, N. L. Rosi, R. Jin, Angew. Chem. Int. Ed., 54, 9826-9829 (2015).
  145. A Computational Chemical Insight into Microscopic Additive Effect on Solid Electrolyte Interphase Film Formation in Sodium-Ion Batteries: Suppression of Unstable Film Growth by Intact Fluoroethylene Carbonate, Norio Takenaka, Hirofum Sakai, Yuichi Suzuki, Purushotham Uppula, Masataka Nagaoka, The Journal of Physical Chemistry C, 119, 18046-18055 (2015).
  146. Efficient Computational Research Protocol to Survey Free Energy Surface for Solution Chemical Reaction in the QM/MM Framework: The FEG-ER Methodology and Its Application to Isomerization Reaction of Glycine in Aqueous Solution, Norio Takenaka, Yukichi Kitamura, Masataka Nagaoka, The Journal of Physical Chemistry B, 120, 2001-2011 (2016).
  147. An accurate and efficient computation method of the hydration free energy of a large, complex molecule, T. Yoshidome, T. Ekimoto, N. Matubayasi, Y. Harano, M. Kinoshita, M. Ikeguchi, J. Chem. Phys., 142, 175101 (11 pages) (2015).
  148. Correlation analysis for heat denaturation of Trp-cage miniprotein with explicit solvent, F. Kamo, R. Ishizuka, N. Matubayasi, Protein Sci., 25, 56-66 (2016).
  149. Gelation of carrageenan: Effects of sugars and polyols, R. Stenner, N. Matubayasi, S. Shimizu, Food Hydrocolloids, 54, 284-292 (2016).
  150. Self-Consistent Determination of Atomic Charges of Ionic Liquid through a Combination of Molecular Dynamics Simulation and Density Functional Theory, R. Ishizuka, N. Matubayasi, J. Chem. Theory Comput., 12, 804-811 (2016).
  151. Interaction-component analysis of the hydration and urea effects on cytochrome c, Y. Yamamori, R. Ishizuka, Y. Karino, S. Sakuraba, N. Matubayasi, J. Chem. Phys., 144, 085102 (14 pages) (2016).
  152. Spatial-Decomposition Analysis of Energetics of Ionic Hydration, G. Mogami, M. Suzuki, N. Matubayasi, J. Phys. Chem. B, 120, 1813-1821 (2016).
  153. DFT study of catalytic activity of an ultrathin TiO2(110) layer covering Au(112): O2 activation, CO oxidation, and replacing Au with Ag, Hiroaki Koga, Kohei Tada, Mitsutaka Okumura, Cat Communication, 77, 79-82 (2016).
  154. DFT Study of CO Oxidation Catalyzed by Au/TiO2: Activity of Small Clusters, Hiroaki Koga, Kohei Tada, Mitsutaka Okumura, e-Journal of Surface Science and Nanotechnology, 13, 129-134 (2015).
  155. Theoretical Investigation on the Au-Anchor Site in Phosphate-Doped Au/Al2O3 Catalysts, Kohei Tada, Hiroaki Koga, Kohei Sakata, Atsushi Oguni, Toru Saito, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura, e-Journal of Surface Science and Nanotechnology, 13, 380-384 (2015).
  156. Density Functional Theory Study of Active Oxygen at the Perimeter of Au/TiO2 Catalysts, Hiroaki Koga, Kohei Tada, Mitsutaka Okumura, J. Phys. Chem. C, 199, 25907-25916 (2015).
  157. Theoretical investigation for isomerization of allylic alcohols over Au6 cluster, Kohei Sakata, Hiroaki Koga, Tamao Ishida, Jun Aimoto, Tokunaga, Makoto Tokunaga, Mitsutaka Okumura, Gold Bulletin, 48, 31-37 (2015).
  158. Theoretical Investigation for Hetero-junction Effects in Polymer-stabilized Au Nano-cluster Catalysis: Difference in Catalytic Activity between Au:PVP and Au:PAA, Kohei Sakata, Yoshinori Ato, Kohei Tada, Hiroaki Koga, Shusuke Yamanaka, Takashi Kawakami, Toru Saito, Mitsutaka Okumura, Chem. Lett., 45, 344-346 (2016).
  159. Nitrogen Fixation Catalyzed by Ferrocene-Substituted Dinitrogen-Bridged Dimolybdenum-Dinitrogen Complexes: Unique Behavior of Ferrocene Moiety as Redox Active Site, Shogo Kuriyama, Kazuya Arashiba, Kazunari Nakajima, Hiromasa Tanaka, Kazunari Yoshizawa, Yoshiaki Nishibayashi, Chem. Sci., 6, 3940-3951 (2015).
  160. Computational Exploration of the Mechanism of the Hydrogenation Step of the Anthraquinone Process for Hydrogen Peroxide Production, Takashi Kamachi, Tatsunobu Ogata, Eiichirou Mori, Katsuhiro Iura, Norikazu Okuda, Masaki Nagata, Kazunari Yoshizawa, J. Phys. Chem. C, 119, 8748-8754 (2015).
  161. Catalytic Reduction of Dinitrogen into Ammonia by Use of Molybdenum-Nitride Complexes Bearing Tridentate Triphosphine as Catalysts, Kazuya Arashiba, Eriko Kinoshita, Shogo Kuriyama, Aya Eizawa, Kazunari Nakajima, Hiromasa Tanaka, Kazunari Yoshizawa, Yoshiaki Nishibayashi, J. Am. Chem. Soc., 137, 5666-5669 (2015).
  162. Cobalt-Catalyzed Transformation of Molecular Dinitrogen into Silylamine under Ambient Reaction Conditions, Ryuji Imayoshi, Hiromasa Tanaka, Yuki Matsuo, Masahiro Yuki, Kazunari Nakajima, Kazunari Yoshizawa, Yoshiaki Nishibayashi, Chem. Eur. J., 21, 8905-8909 (2015).
  163. cis-1,2-Aminohydroxylation of Alkenes Involving a Catalytic Cycle of Osmium(III) and Osmium(V) Centers: OsV(O)(NHTs) Active Oxidant with a Macrocyclic Tetradentate Ligand, H. Sugimoto, A. Mikami, P. K. Sajith, Y. Shiota, K. Yoshizawa, K. Asano, T. Suzuki, S. Itoh, Inorg. Chem., 54, 7073-7082 (2015).
  164. Mechanistic Aspects in the Direct Synthesis of Hydrogen Peroxide from First Principles, Jun Li, Kazunari Yoshizawa, Catal. Today, 248, 142-148 (2015).
  165. Synergetic Catalysis of PdCu Alloy Nanoparticles within a Macroreticular Basic Resin for Hydrogen Production from Formic Acid, Kohsuke Mori, Hiromasa Tanaka, Masahiro Dojo, Kazunari Yoshizawa, Hiromi Yamashita, Chem. Eur. J., 21, 12085-12092 (2015).
  166. Proton-Assisted Mechanism of NO Reduction on a Dinuclear Ruthenium Complex, Tatsuya Suzuki, Hiromasa Tanaka, Yoshihito Shiota, P. K. Sajith, Yasuhiro Arikawa, Kazunari Yoshizawa, Inorg. Chem., 54, 7181-7191 (2015).
  167. Redox-Noninnocent Behavior of Tris(2-Pyridylmethyl)amine Bound to a Lewis Acidic Rh(III) Ion Induced by C-H Deprotonation, Hiroaki Kotani, Takumi Sugiyama, Tomoya Ishizuka, Yoshihito Shiota, Kazunari Yoshizawa, Takahiko Kojima, J. Am. Chem. Soc., 137, 11222-11225 (2015).
  168. Intraprotein Transmethylation via a CH3–Co(III) Species in Myoglobin Reconstituted with a Cobalt Corrinoid Complex, Yoshitsugu Morita, Koji Oohora, Akiyoshi Sawada, Kazuki Doitomi, Jun Ohbayashi, Takashi Kamachi, Kazunari Yoshizawa, Yoshio Hisaeda, Takashi Hayashi, Dalton Trans., 45, 3277-3284 (2015).
  169. Crystal Structures and Coordination Behavior of Aqua- and Cyano-Co(III) Tetradehydrocorrins in the Heme Pocket of Myoglobin, Yoshitsugu Morita, Koji Oohora, Eiichi Mizohata, Akiyoshi Sawada, Takashi Kamachi, Kazunari Yoshizawa, Tsuyoshi Inoue, Takashi Hayashi, Inorg. Chem., 55, 1287-1295 (2016).
  170. The Chemistry of Benzodisilacyclobutenes and Benzobis(disilacyclobutene)s: New Development of Transition-Metal-Catalyzed Reactions, Stereochemistry and Theoretical Studies, Mitsuo Ishikawa, Akinobu Naka, Kazunari Yoshizawa, Dalton Trans., 45, 3210-3235 (2016).
  171. Low-Mode Comformational Search Method with Semiempirical Quantum Mechanical Calculations: Application to Enantioselective Organocatalysis, Takashi Kamachi, Kazunari Yoshizawa, J. Chem. Inf. Mod., 56, 347-353 (2016).
  172. Homogeneous Photocatalytic Water Oxidation with a Dinuclear CoIII-Pyridylmethylamine Complex, Tomoya Ishizuka, Atsuko Watanabe, Hiroaki Kotani, Dachao Hong, Kenta Satonaka, Tohru Wada, Yoshihito Shiota, Kazunari Yoshizawa, Kazuaki Ohara, Kentaro Yamaguchi, Satoshi Kato, Shunichi Fukuzumi, Takahiko Kojima, Inorg. Chem., 55, 1154-1164 (2016).
  173. Possible Peroxo State of the Dicopper Site of Particulate Methane Monooxygenase from Combined Quantum Mechanics and Molecular Mechanics Calculations, Shuhei Itoyama, Kazuki Doitomi, Takashi Kamachi, Yoshihito Shiota, Kazunari Yoshizawa, Inorg. Chem., 55, 2771-2775 (2016).
  174. An analysis of electro-osmotic flows in a microchannel with undulated surfaces, Yoshida, T. Kinjo, H. Washizu, Computers & Fluids, 124, 237-245 (2016).
  175. First-principles investigation of a phase transition in NaxC6O6 as an organic cathode material for Na-ion batteries: Role of intermolecule bonding of C6O6, Tomoki Yamashita, Hiroyoshi Momida, Tamio Oguchi, J. Phys. Soc. Jpn., 84, 074703 (7 pages) (2015).
  176. Discharge reaction mechanisms in Na/FeS2 batteries: First-principles calculations, Hiroyoshi Momida, Ayuko Kitajou, Shigeto Okada, Tomoki Yamashita, Tamio Oguchi, J. Phys. Soc. Jpn., 84, 124709 (6 pages) (2015).
  177. Crystal structure predictions of NaxC6O6 for sodium-ion batteries: First-principles calculations with an evolutionary algorithm, Tomoki Yamashita, Hiroyoshi Momida, Tamio Oguchi, Electrochim. Acta, 195, 1-8 (2016).
  178. Characterization of AlPO4(110) Surface in Adsorption of Rh dimer and Its Comparison with γ-Al2O3(100) Surface: Theoretical Study, Masafuyu Matsui, Masato Machida, Shigeyoshi Sakaki, J. Phys. Chem. C, 119, 19752-19762 (2015).
  179. How Can We Understand Au8 Cores and Entangled Ligands of Selenolate- and Thiolate-Protected Gold Nanoclusters Au24(ER)20 and Au20(ER)16 (E = Se, S; R = Ph, Me)? A Theoretical Study, N. Takagi, K. Ishimura, M. Matsui, R. Fukuda, T. Matsui, T. Nakajima, M. Ehara, S. Sakaki, J. Am. Chem. Soc., 137, 8593-8602 (2015).

2014年度

  1. Selective Aerobic Oxidation of Primary Alcohols to Aldehydes over Nb2O5 Photocatalyst with Visible Light, Shinya Furukawa, Tetsuya Shishido, Kentaro Teramura, Tsunehiro Tanaka, ChemPhysChem, 15, 2665-2667 (2014).
  2. Unique Structural Characteristics of Tin Hydroxide Nanoparticles-Embedded Montmorillonite (Sn-Mont) Demonstrating Efficient Acid Catalysis for Various Organic Reactions, Yoichi Masui, Jiacheng Wang, Kentaro Teramura, Toshihiro Kogure, Tsunehiro Tanaka, Makoto Onaka, Micropor. Mesopor. Mater., 198, 129-138 (2014).
  3. Local Structure of Pr, Nd, and Sm Complex Oxides and Their X-ray Absorption Near Edge Structure Spectra, Hiroyuki Asakura, Tetsuya Shishido, Shingo Fuchi, Kentaro Teramura, Tsunehiro Tanaka, J. Phys. Chem. C, 118, 20881-20888 (2014).
  4. Gold Nanoparticles Coated with Manganese-Porphyrin that Effectively Shorten the Longitudinal Relaxation Time of Water Molecules Depending on the Particle Size, Yutaka Hitomi, Kazuki Aoki, Ryosuke Miyachi, Junya Ohyama, Masahito Kodera, Tsunehiro Tanaka, Fuminori Sugihara, Chem. Lett., 12, 1901-1903 (2014).
  5. Photocatalytic conversion of CO2 in water over Ag-modified La2Ti2O7, Zheng Wang, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, Appl. Catal. B: Environmental, 2014, 241-247 (2015).
  6. Visible-light-assisted selective catalytic reduction of NO with NH3 on porphyrin derivative-modified TiO2 Photocatalyst, Akira Yamamoto, Yuto Mizuno, Kentaro Teramura, Saburo Hosokawa, Tetsuya Shishido, Tsunehiro Tanaka, Catal. Sci. Technol., 5, 556-561 (2015).
  7. Photocatalytic Conversion of CO2 in an Aqueous Solution Using Various Kinds of Layered Double Hydroxides, Shoji Iguchi, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, Catal. Today, 251, 140-141 (2015).
  8. Photocatalytic Conversion of CO2 by H2O over an Ag-loaded SrO-modified Ta2O5 Photocatalyst, Kentaro Teramura, Hiroyuki Tatsumi, Wang Zheng, Saburo Hosokawa, Tsunehiro Tanaka, Bull. Chem. Soc. Jpn., 88, 431-437 (2015).
  9. Effects of SO2 on the Performance of Selective Catalytic Reduction of NO with NH3 over a TiO2 Photocatalyst, Akira Yamamoto, Kentaro Teramura, Saburo Hosokawa, Tsunehiro Tanaka, Science and Technology of Advanced Materials, 16, 024901 (2015).
  10. Support Effect on the Size and Catalytic Activity of Thiolated Au25 Nanoclusters as Precatalyst, Jun Fang, Jingguo Li, Bin Zhang, Xun Yuan, Hiroyuki Asakura, Tsunehiro Tanaka, Kentaro Teramura, Jianping Xie, Ning Yan, Nanoscale, 7, 6325-6333 (2015).
  11. Noble-Metal-Free NOx Storage over Ba-Modified TiO2 Photocatalysts under UV-Light Irradiation at Low Temperatures, Akira Yamamoto, Yuto Mizuno, Kentaro Teramura, Saburo Hosokawa, Tetsuya Shishido, Tsunehiro Tanaka, ACS Catal., 5, 2939-2943 (2015).
  12. Local Structure and L1– and L3-edge X-ray Absorption Near Edge Structure of Late Lanthanide Elements (Ho, Er, Yb) in Their Complex Oxides, Hiroyuki Asakura, Tetsuya Shishido, Kentaro Teramura, Tsunehiro Tanaka, J. Phys. Chem. C, 119, 8070-8077 (2015).
  13. Effect of Thermal Ageing on the Structure and Catalytic Activity of Pd/CeO2 Prepared Using Arc Plasma Process, S. Hinokuma, H. Fujii, Y. Katsuhara, K. Ikeue, M. Machida, Catalysis Science and Technology, 4, 2990-2996 (2014).
  14. Subnano-particle Ce catalyst prepared by pulsed arc-plasma process, S. Hinokuma, H. Kogami, N. Yamashita, Y. Katsuhara, K. Ikeue, M. Machida, Catalysis Communications, 54, 81-85 (2014).
  15. Rhodium Nanoparticle Anchoring on AlPO4 for Efficient Catalyst Sintering Suppression, M. Machida, S. Minami, K. Ikeue, S. Hinokuma, Y. Nagao, T. Sato, Y. Nakahara, Chemistry of Materials, 26, 5799-5805 (2014).
  16. Unusual Redox Behavior of Rh Supported on AlPO4 and Its Impact on Three-way Catalysis, M. Machida, S. Minami, H. Yoshida, S. Hinokuma, Y. Nagao, T. Sato, Y. Nakahara, Journal of Physical Chemistry C, 119, 373-380 (2015).
  17. Rh/ZrP2O7 as an Efficient Automotive Catalyst for NO Reduction under Slightly Lean Conditions, Y. Nagao, Y. Nakahara, T. Sato, H. Iwakura, S. Takeshita, S. Minami, H. Yoshida, M. Machida, ACS Catalysis, 5, 1986-1994 (2015).
  18. Density Functional Theory Study on Stabilization of Al13 Superatom by PVP, T. Watanabe, K. Koyasu, T. Tsukuda, J. Phys. Chem. C, 119, 10904-10909 (2015).
  19. Preferential Location of Coinage Metal Dopants (M = Ag or Cu) in [Au25-xMx(SC2H4Ph)18] (x~1) As Determined by Extended X-ray Absorption Fine Structure and Density Functional Theory Calculations, S. Yamazoe, W. Kurashige, K. Nobusada, Y. Negishi, T. Tsukuda, J. Phys. Chem. C, 118, 25284-25290 (2014).
  20. Thiolate-mediated Selectivity Control in Aerobic Alcohol Oxidation, T. Yoskamtorn, S. Yamazoe, R. Takahata, J. Nishigaki, A. Thivasasith, J. Limtrakul, T. Tsukuda, ACS Catal., 4, 3696-3700 (2014).
  21. A Face-sharing Bi-icosahedral Model for Al23, K. Koyasu, T. Tsukuda, Phys. Chem. Chem. Phys., 16, 21717-21720 (2014).
  22. Au25 Clusters Containing Unoxidized Tellurolates in the Ligand Shell, W. Kurashige, S. Yamazoe, M. Yamaguchi, K. Nishido, K. Nobusada, T. Tsukuda, Y. Negishi, J. Phys. Chem. Lett., 5, 2072-2076 (2014).
  23. A Critical Size for Emergence of Nonbulk Electronic and Geometric Structures in Dodecanethiolate-Protected Au Clusters, Y. Negishi, T. Nakazaki, S. Malola, S. Takano, Y. Niihori, W. Kurashige, S. Yamazoe, T. Tsukuda, H. R. Takahata, S. Yamazoe, K. Koyasu, T. Tsukuda, H. Häkkinen, J. Am. Chem. Soc., 137, 1206-1212 (2015).
  24. Surface Plasmon Resonance in Gold Ultrathin Nanorods and Nanowires, R. Takahata, S. Yamazoe, K. Koyasu, T. Tsukuda, J. Am. Chem. Soc., 136, 8489-8491 (2014).
  25. Selective Synthesis of Primary Amines by Reductive Amination of Ketones with Ammonia over Supported Pt catalysts, Yoichi Nakamura, Kenichi Kon, Abeda Sultana Touchy, Ken-ichi Shimizu, Wataru Ueda, ChemCatChem, 7, 921-924 (2015).
  26. Selective N-alkylation of indoles with primary alcohols using a Pt/HBEA catalyst, S. M. A. Hakim Siddiki, Kenichi Kon, Ken-ichi Shimizu, Green Chem., 17, 173-177 (2015).
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  126. Alkali Ion Transport in Tavorite-Type ABTO4X (A: Li, Na; B-T: Al-P, Mg-S; X: F), R. Jalem, M. Nakayama, T. Kasuga, Electrochem., 82, 851-854 (2014).
  127. Solvent Activity in Electrolyte Solutions Controls Electrochemical Reactions in Li-Ion and Li-Sulfur Batteries, Heejoon Moon, Toshihiko Mandai, Ryoichi Tatara, Kazuhide Ueno, Azusa Yamazaki, Kazuki Yoshida, Shiro Seki, Kaoru Dokko, Journal of Physical Chemistry C, 119, 3957-3970 (2015).
  128. Effect of Ionic Size on Solvate Stability of Glyme-Based Solvate Ionic Liquids, Toshihiko Mandai, Kazuki Yoshida, Seiji Tsuzuki, Risa Nozawa, Hyuma Masu, Kazuhide Ueno, Kaoru Dokko, Masayoshi Watanabe, Journal of Physical Chemistry B, 119, 1523-1534 (2015).
  129. Pentaglyme-K Salt Binary Mixtures: Phase Behavior, Solvate Structures, and Physicochemical Properties, Toshihiko Mandai, Seiji Tsuzuki, Kazuhide Ueno, Kaoru Dokko, Masayoshi Watanabe, Physical Chemistry Chemical Physics, 17, 2838-2849 (2015).
  130. Mechanism of Li Ion Desolvation at the Interface of Graphite Electrode and Glyme-Li Salt Solvate Ionic Liquids, Heejoon Moon, Ryoichi Tatara, Toshihiko Mandai, Kazuhide Ueno, Kazuki Yoshida, Naoki Tachikawa, Tomohiro Yasuda, Kaoru Dokko, Masayoshi Watanabe, Journal of Physical Chemistry C, 118, 20246-20256 (2014).
  131. Physicochemical Properties of Pentaglyme-Sodium Bis(trifluoromethanesulfonyl)amide Solvate Ionic Liquid, Shoshi Terada, Toshihiko Mandai, Risa Nozawa, Kazuki Yoshida, Kazuhide Ueno, Seiji Tsuzuki, Kaoru Dokko, Masayoshi Watanabe, Physical Chemistry Chemical Physics, 16, 11737-11746 (2014).
  132. Reversible Electrochemical Insertion/Extraction of Mg and Li Ions for Orthorhombic Mo9Se11 with Cluster Structure, K. Taniguchi, T. Yoshino, Y. Gu, Y. Katsura, H. Takagi, J. Electrochem. Soc., 162, A198-A202 (2015).
  133. The Na[FSA]-[C2C1im][FSA](C2C1im+:1-ethyl-3-methylimidazolium and FSA-: bis(fluorosulfonyl)amide) ionic liquid electrolytes for sodium secondary batteries, Kazuhiko Matsumoto, Takafumi Hosokawa, Toshiyuki Nohira, Rika Hagiwara, Atsushi Fukunaga, Koma Numata, Eiko Itani, Shoichiro Sakai, Koji Nitta, Shinji Inazawa, Journal of Power Sources, 265, 36-39 (2014).
  134. Improved cyclability of Sn-Cu film electrode for sodium secondary battery using inorganic ionic liquid electrolyte, Takayuki Yamamoto, Toshiyuki Nohira, Rika Hagiwara, Atsushi Fukunaga, Shoichiro Sakai, Koji Nitta, Shinji Inazawa, Electrochimica Acta, 135, 60-67 (2014).
  135. Charge-discharge behavior of a Na2FeP2O7 positive electrode in an ionic liquid electrolyte between 253-363 K, Chih-Yao Chen, Kazuhiko Matsumoto, Toshiyuki Nohira, Changsheng Ding, Takayuki Yamamoto, Rika Hagiwara, Electrochimica Acta, 133, 583-588 (2014).
  136. Na2MnSiO4 as a positive electrode material for sodium secondary batteries using an ionic liquid electrolyte, Chih-Yao Chen, Kazuhiko Matsumoto, Toshiyuki Nohira, Rika Hagiwara, Electrochemistry Communications, 45, 63-66 (2014).
  137. Full utilization of superior charge-discharge characteristics of Na1.56Fe1.22P2O7 positive electrode by using ionic liquid electrolyte, Chih-Yao Chen, Kazuhiko Matsumoto, Toshiyuki Nohira, Rika Hagiwara, Journal of Electrochemical Society, 162, A176-A180 (2015).
  138. Charge-discharge performance of an ionic liquid-based sodium secondary battery in a wide temperature range, Changsheng Ding, Toshiyuki Nohira, Atsushi Fukunaga, Rika Hagiwara, Electrochemistry, 83, 91-94 (2015).
  139. Thermal and Transport Properties of Na[N(SO2F)2]−[N-Methyl-N-propylpyrrolidinium][N(SO2F)2] Ionic Liquids for Na Secondary Batteries, Kazuhiko Matsumoto, Yu Okamoto, Toshiyuki Nohira, Rika Hagiwara, Journal of Physical Chemistry C, 119, 7648-7655 (2015).
  140. Efficiency of Perturbation-Selection and Orbital Dependence in the SAC-CI Calculations for Valence Excitations of Medium-Size Molecules, R. Fukuda, M. Ehara, J. Comput. Chem., 35, 2163-2176 (2014).
  141. C-Cl Bond Activation on Bimetallic Au/Pd Bimetallic Nanocatalysts Studied by Density Functional Theory and Genetic Algorithm Calculations, B. Boekfa, E. Pahl, N. Gaston, H. Sakurai, J. Limtrakul, M. Ehara, J. Phys. Chem. C, 118, 22188-22196 (2014).
  142. An efficient computational scheme for electronic excitation spectra of molecules in solution using the symmetry-adapted cluster–configuration interaction method: The accuracy of excitation energies and intuitive charge-transfer indices, R. Fukuda, M. Ehara, J. Chem. Phys., 141, 154104 (11 pages) (2014).
  143. Benchmark Study on the Triplet Excited State Geometries and Phosphorescence of Heterocyclic Compounds: Comparison between TD-PBE0 and SAC-CI, D. Bousquet, R. Fukuda, D. Jacquemin, I. Ciofini, C. Adamo, M. Ehara, J. Chem. Theory Comp., 10, 3969-3979 (2014).
  144. Halogen Exchange by Reaction of CpRu(PPh3)2Cl with MeC(O)X (X=Br, I) and Its Mechanistic Study, H. Kuniyasu, A. Sanagawa, T. Nakajima, T. Iwasaki, N. Kambe, K. Bobuatong, M. Ehara, J. Organometallic Chem., 769, 34-37 (2014).
  145. Coupled-Cluster Interpretation of the Photoelectron Spectrum of Au3, N. Bauman, J. A. Hansen, M. Ehara, P. Piecuch, J. Chem. Phys., 141, 101102 (5 pages) (2014).
  146. Rydberg and π-π*Transitions in Film Surfaces of Various Kinds of Nylons Studied by Attenuated Total Reflection-Far-Ultraviolet Spectroscopy and Quantum Chemical Calculations: Peak Shifts in the Spectra and Their Relation to Nylon Structure and Hydrogen Bondings, Y. Morisawa, M. Yasugana, H. Sato, R. Fukuda, M. Ehara, Y. Ozaki, J. Phys. Chem. B, 118, 11855-11861 (2014).
  147. Experimental and Theoretical Study on the Excited-State Dynamics of ortho-, meta-, and para-Methoxy Methylcinnamate, Y. Miyazaki, K. Yamamoto, J. Aoki, T. Ikeda, Y. Inokuchi, M. Ehara, T. Ebata, J. Chem. Phys., 141, 244313 (12 pages) (2014).
  148. Proton-Induced Generation of Remote N-Heterocyclic Carbene-Ru Complexes, T. Fukushima, R. Fukuda, K. Kobayashi, G. F. Caramori, G. Frenking, M. Ehara, K. Tanaka, Chem. Eur. J., 21, 106-110 (2015).
  149. Adsorption and catalytic activation of the molecular oxygen on the metal supported h-BN, A. Lyalin, A. Nakayama, K. Uosaki, T. Taketsugu, Topics in Catalysis, 57, 1032-1041 (2014).
  150. Application of automated reaction path search methods to a systematic search of single-bond activation pathways catalyzed by small metal clusters: A case study on H-H activation by gold, M. Gao, A. Lyalin, S. Maeda, T. Taketsugu, J. Chem. Theory Comp., 10, 1623-1630 (2014).
  151. Boron nitride nanosheet on gold as an electrocatalyst for oxygen reduction reaction – theoretical suggestion and experimental proof, K. Uosaki, G. Elumalai, H. Noguchi, T. Masuda, A. Lyalin, A. Nakayama, T. Taketsugu, J. Am. Chem. Soc., 136, 6542-6545 (2014).
  152. Solvatochromic Shift of Brooker’s Merocyanine: Hartree-Fock Exchange in Time Dependent Density Functional Calculation and Hydrogen Bonding Effect, Takuya Wada, Hiroshi Nakano, Hirofumi Sato, J. Chem. Theory Comput., 10, 4535-4547 (2014).
  153. Development of three-dimensional site-site Smoluchowski-Vlasov equation and application to electrolyte solutions, Kento Kasahara, Hirofumi Sato, J. Chem. Phys., 140, 244110 (7 pages) (2014).
  154. Dissociative adsorption of CO2 on flat, stepped, and kinked Cu surfaces, F. Muttaqien, Y. Hamamoto, K. Inagaki, Y. Morikawa, J. Chem. Phys., 141, 034702 (6 pages) (2014).
  155. Search for a Self-Regenerating Perovskite Catalyst with Ab Initio Thermodynamics II: Cu-Doped Layered Perovskites with K2NiF4, S. Yanagisawa, A. Takeda, K. Inagaki, I. Hamada, Y. Morikawa, Catal. Lett., 144, 736-743 (2014).
  156. Cooperative H2 Activation at Ag Cluster/θ-Al2O3(110) Dual Perimeter Sites: A Density Functional Theory Study, P. Hirunsit, K.-i. Shimizu, R. Fukuda, S. Namuangruk, Y. Morikawa, M. Ehara, J. Phys. Chem. C, 118, 7996-8006 (2014).
  157. 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, A. Yamada, J. Am. Chem. Soc., 136, 5039-5046 (2014).
  158. 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).
  159. Acetonitrile Solution Effect on Ru N749 Dye Adsorption and Excitation at TiO2 Anatase Interface, Y. Tateyama, M. Sumita, Y. Ootani, K. Aikawa, R. Jono, L. Han, K. Sodeyama, J. Phys. Chem. C, 118, 16863-16871 (2014).
  160. Arylpyrrole oligomers as tunable anion receptors, W. Van Rossom, T. G. Terentyeva, K. Sodeyama, Y. Matsushita, Y. Tateyama, K. Ariga, J. P. Hill, Org. Biomol. Chem., 12, 5492-5499 (2014).
  161. Space-Charge Layer Effect at Interface between Oxide Cathode and Sulfide Electrolyte in All-Solid-State Lithium-Ion Battery, J. Haruyama, K. Sodeyama, L. Han, K. Takada, Y. Tateyama, Chem. Mater., 26, 4248-4255 (2014).
  162. A double-QM/MM method for investigating donor-acceptor electron-transfer reactions in solution, Z. Futera, K. Sodeyama, J. Burda, Y. Einaga, Y. Tateyama, Phys. Chem. Chem. Phys., 16, 19530-19539 (2014).
  163. Termination Dependence of Tetragonal CH3NH3PbI3 Surfaces for Perovskite Solar Cells, J. Haruyama, K. Sodeyama, L. Han, Y. Tateyama, J. Phys. Chem. Lett., 5, 2903-2909 (2014).
  164. Possibility of NCS Group Anchor for Ru Dye Adsorption to Anatase TiO2(101) Surface: A Density Functional Theory Investigation, Y. Ootani, K. Sodeyama, L. Han, Y. Tateyama, J. Phys. Chem. C, 119, 234-241 (2015).
  165. Molecular Dynamics Study of Two-Dimensional Sum Frequency Generation Spectra at Vapor/Water Interface, Tatsuya Ishiyama, Akihiro Morita, Tahei Tahara, J. Chem. Phys., 142, 212407 (13 pages) (2015).
  166. Why is Benzene Soluble in Water? Role of OH/π Interaction in Solvation, Hideaki Takahashi, Daiki Suzuoka, Akihiro Morita, J. Chem. Theory Comput., 11, 1181-1194 (2015).
  167. Molecular Dynamics Analysis of NaOH Aqueous Solution Surface and the Sum Frequency Generation Spectra: Is Surface OH- Detected by SFG Spectroscopy, Takako Imamura, Tatsuya Ishiyama, Akihiro Morita, J. Phys. Chem. C, 118, 29017-29027 (2014).
  168. A Direct Evidence of Vibrationally Delocalized Response at Ice Surface, Tatsuya Ishiyama, Akihiro Morita, J. Chem. Phys., 141, 18C503 (4 pages) (2014).
  169. Theory and Efficient Computation of Differential Vibrational Spectra, Suguru Sakaguchi, Tatsuya Ishiyama, Akihiro Morita, J. Chem. Phys., 140, 144109 (13 pages) (2014).
  170. Computation of the Free Energy due to Electron Density Fluctuation of a Solute in Solution: A QM/MM Method with Perturbation Approach Combined with a Theory of Solutions, Daiki Suzuoka, Hideaki Takahashi, Akihiro Morita, J. Chem. Phys., 140, 134111 (12 pages) (2014).
  171. Theoretical Studies of Structures and Vibrational Sum Frequency Generation Spectra at Aqueous Interfaces, Tatsuya Ishiyama, Takako Imamura, Akihiro Morita, Chem. Rev., 114, 8447-8470 (2014).
  172. Theoretical study on excess-electron transfer in DNA based on the Marcus theory, Y. Takada, M. Okoshi, M. Hoshino, A. Ishikawa, M. Ishikawa, H. Nakai, J. Comput. Chem. Jpn., 13, 242-249 (2014).
  173. Quantum chemical approach for condensed-phase thermochemistry: Proposal of a harmonic solvation model, H. Nakai, A. Ishikawa, J. Chem. Phys., 141, 174106 (9 pages) (2014).
  174. Acceleration of self-consistent field convergence in ab initio molecular dynamics simulation with multi-configurational wave function, M. Okoshi, H. Nakai, J. Comput. Chem., 35, 1473-1480 (2014).
  175. Extension of accompanying coordinate expansion and recurrence relations method for general-contraction basis sets, M. Hayami, J. Seino, H. Nakai, J. Comput. Chem., 35, 1517-1527 (2014).
  176. Linear-scaling self-consistent field calculations based on divide-and-conquer method using resolution-of-identity approximation on graphical processing units, T. Yoshikawa, H. Nakai, J. Comput. Chem., 36, 164-170 (2015).
  177. Linearity condition for orbital energies in density functional theory (V): Extension to excited state calculations, Y. Imamura, K. Suzuki, T. Iizuka, H. Nakai, Chem. Phys. Lett., 618, 30-36 (2015).
  178. Local response dispersion method in periodic systems: Implementation and assessment, Y. Ikabata, Y. Tsukamoto, Y. Imamura, H. Nakai, J. Comput. Chem., 36, 303-311 (2015).
  179. Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals, D. Cho, K. C. Ko, Y. Ikabata, K. Wakayama, T. Yoshikawa, H. Nakai, J. Y. Lee, J. Chem. Phys., 142, 024318 (7 pages) (2015).
  180. Quantum chemical approach for condensed-phase thermochemistry (II): Applications to formation and combustion reactions of liquid organic molecules, A. Ishikawa, H. Nakai, Chem. Phys. Letters, 624, 6-11 (2015).
  181. Structure Determination of Au18(SR)14, A. Das, C. Liu, H. Y. Byun, K. Nobusada, S. Zhao, N. L. Rosi, R. Jin, Angew. Chem. Int. Ed., 54, 3140-3144 (2015).
  182. Crystal structure and electronic properties of a thiolate-protected Au24 nanocluster, A. Das, T. Li, G. Li, K. Nobusada, C. Zeng, N. L. Rosi, R. Jin, Nanoscale, 6, 6458-6462 (2014).
  183. Dual Approach to Vibrational Spectra in Solution: Microscopic Influence of Hydrogen Bonding to the State of Motion of Glycine in Water, Y. Kitamura, N. Takenaka, Y. Koyano, M. Nagaoka, J. Chem. Theory Comp., 10, 3369-3379 (2014).
  184. Comparative Study on the Properties of Hydration Water of Na- and K-Halide Ions by Raman OH/OD-stretching Spectroscopy and Dielectric Relaxation Data, Y. Okazaki, T. Taniuchi, G. Mogami, N. Matubayasi, M. Suzuki, J. Phys. Chem. A, 118, 2922-2930 (2014).
  185. Preferential Solvation: Dividing Surface vs Excess Numbers, S. Shimizu, N. Matubayasi, J. Phys. Chem. B, 118, 3922-3930 (2014).
  186. ERmod: Fast and Versatile Computation Software for Solvation Free Energy with Approximate Theory of Solutions, S. Sakuraba, N. Matubayasi, J. Comput. Chem., 35, 1592-1608 (2014).
  187. Spatial-decomposition analysis of electrical conductivity in concentrated electrolyte solution, K.-M. Tu, R. Ishizuka, N. Matubayasi, J. Chem. Phys., 141, 044126 (9 pages) (2014).
  188. Hydrotropy: Monomer-Micelle Equilibrium and Minimum Hydrotrope Concentration, S. Shimizu, N. Matubayasi, J. Phys. Chem. B, 118, 10515-10524 (2014).
  189. Gelation: The Role of Sugars and Polyols on Gelatin and Agarose, S. Shimizu, N. Matubayasi, J. Phys. Chem. B, 118, 13210-13216 (2014).
  190. Spatial-decomposition analysis of electrical conductivity in ionic liquid, K.-M. Tu, R. Ishizuka, N. Matubayasi, J. Chem. Phys., 141, 244507 (11 pages) (2014).
  191. Finite-Size Effect on the Charging Free Energy of Protein in Explicit Solvent, T. Ekimoto, N. Matubayasi, M. Ikeguchi, J. Chem. Theory Comput., 11, 215-223 (2015).
  192. Energetic Contributions from the Cation and Anion to the Stability of Carbon Dioxide Dissolved in Imidazolium-Based Ionic Liquids, R. Ishizuka, N. Matubayasi, K.-M. Tu, Y. Umebayashi, J. Phys. Chem. B, 119, 1579-1587 (2015).
  193. Effect of diffuseness of micelle boundary on the solute distribution upon solubilization, T. Mizuguchi, R. Ishizuka, N. Matubayasi, Chem. Phys. Lett., 624, 19-23 (2015).
  194. Effect of Rotational Couplings on Vibrational Spectrum Line Shape of the Bending Mode in Low-Density Supercritical Water: Density and Hydrogen Isotopes Dependencies, K. Yoshida, N. Matubayasi, Y. Uosaki, M. Nakahara, J. Solution Chem., 43, 1499-1508 (2014).
  195. DFT study of CO oxidation over Au/TiO2(110): The extent of the reactive perimeter zone, H. Koga, K. Tada, M. Okumura, Chem. Phys. Lett., 610, 76-81 (2014).
  196. Theoretical Investigation on the Optical Properties of Diphosphine-protected Au-8 Cluster Complexes, S. Hayashi, K. Tada, K. Sakata, H. Koga, S. Yamanaka, T. Kawakami, Y. Kitagawa, M. Okumura, Chem. Lett., 43, 880-882 (2014).
  197. Role of Acidic Proton in the Decomposition of NO over Dimeric Cu(I) Active Sites in Cu-ZSM-5 Catalyst: A QM/MM Study, Sajith P. K., Y. Shiota, K. Yoshizawa, ACS Catal., 4, 2075-2085 (2014).
  198. Computational Mutation Design of Diol Dehydratase: Catalytic Ability toward Glycerol beyond the Wild-Type Enzyme, K. Doitomi, H. Tanaka, T. Kamachi, T. Toraya, K. Yoshizawa, Bull. Chem. Soc. Jpn., 87, 950-959 (2014).
  199. Catalytic Formation of Ammonia from Molecular Dinitrogen by use of Dinitrogen-Bridged Molybdenum-Dinitrogen Complexes Bearing PNP-Pincer Ligands: Remarkable Effect of Substituent at PNP-Pincer Ligand, S. Kuriyama, K. Arashiba, K. Nakajima, H. Tanaka, N. Kamaru, K. Yoshizawa, Y. Nishibayashi, J. Am. Chem. Soc., 136, 9719-9731 (2014).
  200. Cleavage and Formation of Molecular Dinitrogen in a Single System Assisted by Molybudenum Complexes Bearing Ferrocenyldiphosphine, T. Miyazaki, H. Tanaka, Y. Tanabe, M. Yuki, K. Nakajima, K. Yoshizawa, Y. Nishibayashi, Angew. Chem. Int. Ed., 53, 11488-11492 (2014).
  201. Binding of Scandium Ions to Metalloporphyrin-Flavin Complexes for Long-Lived Charge Separation, T. Kojima, R. Kobayashi, T. Ishizuka, S. Yamakawa, H. Kotani, T. Nakanishi, K. Ohkubo, Y. Shiota, K. Yoshizawa, S. Fukuzumi, Chem. Eur. J., 20, 15518-15532 (2014).
  202. Molecular Motor-driven Abrupt Anisotropic Shape Change in a Single Crystal of a Ni Complex, Z.-S. Yao, M. Mito, T. Kamachi, Y. Shiota, K. Yoshizawa, N. Azuma, Y. Miyazaki, K. Takahashi, K. Zhang, T. Nakanishi, S. Kang, S. Kanegawa, O. Sato, Nature Chem., 6, 1079-1083 (2014).
  203. A QSAR Study on the Inhibition Mechanism of Matrix Metalloproteinase-12 by Arylsulfone Analogues Based on Molecular Orbital Calculations, S. Hitaoka, H. Chuman, K. Yoshizawa, Org. Biomol. Chem., 13, 793-806 (2015).
  204. Photoswitching of Conductance through Salicylidene Methylamine, A. Staykov, M. Watanabe, T. Ishihara, K. Yoshizawa, J. Phys. Chem. C, 118, 27539-27548 (2014).
  205. A Tetranuclear Ru(II) Complex with a Dinucleating Ligand Forming Multi-Mixed-Valence States, S. Ohzu, T. Ishizuka, H. Kotani, Y. Shiota, K. Yoshizawa, T. Kojima, Inorg. Chem., 53, 12677-12679 (2014).
  206. Selective Carbon Dioxide Adsorption of ε-Keggin-type Zincomolybdate-based Purely-Inorganic 3D Frameworks, Z. Zhang, M. Sadakane, S. Noro, T. Maruyama, T. Kamachi, K. Yoshizawa, W. Ueda, J. Mater. Chem. A, 3, 746-755 (2015).
  207. A Ferromagnetically Coupled Fe42 Cyanide-Bridged Nanocage, S. Kang, H. Zheng, T. Liu, K. Hamachi, S. Kanegawa, K. Sugimoto, Y. Shiota, Hayami, M. Mito, T. Nakamura, M. L. Baker, H. Nojiri, K. Yoshizawa, C. Duan, O. Satom, Nature Commun., 6, 5955 (6 pages) (2015).
  208. Formation and Characterization of a Reactive Chromium(V)-Oxo Complex: A Mechanistic Insight into Hydrogen-Atom Transfer Reactions, H. Kotani, S. Kaida, T. Ishizuka, M. Sakaguchi, T. Ogura, Y. Shiota, K. Yoshizawa, T. Kojima, Chem. Sci., 6, 945-955 (2015).
  209. Controlling the Redox Properties of a Pyrroloquinolinequinone (PQQ) Derivative in a Ruthenium(II) Coordination Spher, H. Mitome, T. Ishizuka, Y. Shiota, K. Yoshizawa, T. Kojima, Dalton Trans., 44, 3151-3158 (2015).
  210. Mechanistic Study of Methanol Oxidation by RuIV-Oxo Complexes, Y. Shiota, S. Takahashi, S. Ohzu, T. Ishizuka, T. Kojima, K. Yoshizawa, J. Porphyrins Phthalocyanines, 19, 417-426 (2015).
  211. Generic mechanical transport coefficients of a confined electrolyte solution, H. Yoshida, H. Mizuno, T. Kinjo, H. Washizu, J. L. Barrat, Phys. Rev. E, 90, 052113 (5 pages) (2014).
  212. Boundary condition at a two-phase interface in the lattice Boltzmann method for the convection-diffusion equation, H. Yoshida T. Kobayashi, H. Hayashi, T. Kinjo, H. Washizu, K. Fukuzawa, Phys. Rev. E, 90, 013303 (10 pages) (2014).
  213. Molecular Dynamic Simulation of the Electrokinetic Flows of an Aqueous Electrolyte Solution in Nanochannels, H. Yoshida, T. Kinjo, H. Washizu, H. Mizuno, J. L. Barrat, J. Chem. Phys., 140, 214701 (12 pages) (2014).
  214. First-principles study of fast Na diffusion in Na3P, Xue-fang Yu, Giacomo Giorgi, Hiroshi Ushiyama, Koichi Yamashita, Chemical Physics Letters, 612, 129-133 (2014).
  215. Comparative study of Na/Li intercalation and diffusion mechanism in black phosphorus from first-principles simulation, Xue-fang Yu, Hiroshi Ushiyama, Koichi Yamashita, Chem. Lett., 43, 1940-1942 (2014).
  216. First-Principles Study on Structural and Electronic Properties of α-S and Na-S Crystals, Hiroyoshi Momida, Tomoki Yamashita, Tamio Oguchi, J. Phys. Soc. Jpn., 83, 124713 (8 pages) (2014).

2013年度

  1. Characterization of Thermally Stable Brønsted Acid Sites on Alumina-Supported Niobium Oxide Calcination at High Temperature, Tomoyuki Kitano, Tetsuya Shishido, Kentaro Teramura, Tsunehiro Tanaka, ChemPhysChem, 14, 2560-2569 (2013).
  2. Vibronically Induced Activation Mechanism in Photocatalysis of Highly Dispersed Vanadium Oxide Supported on Silica, V2O5/SiO2: Evidence in Phosphorescence Spectra, Tohru Sato, Naoya Iwahara, Kazuyoshi Tanaka, Tsunehiro Tanaka, Chem. Phys. Lett., 584, 63-66 (2013).
  3. Effect of a Crystalline Phase of TiO2 Photocatalysts on the Photodeposition of Rh Metal Nanoparticles, Akira Yamamoto, Junya Ohyama, Kentaro Teramura, Tetsuya Shishido, Tsunehiro Tanaka, Catal. Today, 232, 165-170 (2014).
  4. Acid Property of Nb2O5/Al2O3 Prepared by Impregnation Method By Using Niobium Oxalate Solution: Effect of pH on the Structure and Acid Property, Catalysis Today, Tomoyuki Kitano, Tetsuya Shishido, Kentaro Teramura, Tsunehiro Tanaka, Catal. Today, 226, 97-102 (2014).
  5. Effect of Reduction Method on the Activity of Pt-Sn/SiO2 for Dehydrogenation of Propane, Lidan Deng, Tetsuya Shishido, Kentaro Teramura, Tsunehiro Tanaka, Catal. Today, 232, 33-39 (2014).
  6. Characterization of Cu Nanoparticles on TiO2 Photocatalysts Fabricated by Electroless Plating Method, Zheng Wang, Kentaro Teramura, Tetsuya Shishido, Tsunehiro Tanaka, Top. Catal., 57, 975-983 (2014).
  7. Ultrathin Rhodium Nanosheets, Haohong Duan, Ning Yan, Rong Yu, Chun-Ran Chang, Gang Zhou, Jie Zhang, Han-Shi Hu, Hongpan Rong, Junjie Mao, Zhiqiang Niu, Yuen Wu, Shuo Zhang, Liwei Chen, Hiroyuki Asakura, Tsunehiro Tanaka, Paul Joseph Dyson, Jun Li, Yadong Li, Nature Commun., 5, 3093-3100 (2014).
  8. Effect of High-Temperature Calcination on the Generation of Brønsted Acid Sites on WO3/Al2O3, Tomoyuki Kitano, Tomohiro Hayashi, Toshio Uesaka, Tetsuya Shishido, Kentaro Teramura, Tsunehiro Tanaka, ChemCatChem, 6, 2011-2020 (2014).
  9. A Series of NiM (M = Ru, Rh, and Pd) Bimetallic Catalysts for Effective Lignin Hydrogenolysis in Water, Jiaguang Zhang, Jason Teo, Xi Chen, Hiroyuki Asakura, Tsunehiro Tanaka, Kentaro Teramura, Ning Yan, ACS Catal., 4, 1574-1583 (2014).
  10. Photoactivation of Molecular Oxygen by an Iron(III) Porphyrin with Mg-Al Layered Double Hydroxide for Aerobic Epoxidation of Cyclohexene, Kentaro Teramura, Hideo Tsuneoka, Kentaro Ogura, Takashi Sugimoto, Tetsuya Shishido, Tsunehiro Tanaka, ChemCatChem, 6, 2276-2014 (2014).
  11. Local Structure and La L1, and L3-edge XANES Spectra of Lanthanum Complex Oxides, Hiroyuki Asakura, Tetsuya Shishido, Kentaro Teramura, Tsunehiro Tanaka, Inorg. Chem., 53, 6048-6053 (2014).
  12. A Doping Technique Suppressing Undesirable H2 Evolution Derived from Overall Water Splitting in Highly Selective Photocatalytic Conversion of CO2 in and by Water, Kentaro Teramura, Zheng Wang, Saburo Hosokawa, Yoshihisa Sakata, Tsunehiro Tanaka, Chemistry –A European Journal, 20, 9906-9909 (2014).
  13. Catalytic Properties of Mn-Modified YbFeO3: Noble-metal-free Combustion Catalysts, S. Hosokawa, Y. Masuda, T. Nishimura, K. Wada, R. Abe, M. Inoue, Chem. Lett., 6, 874-876 (2014).
  14. Nanometric Colloidal Sols of CeO2-ZrO2 Solid Solution As Catalyst Modifiers. I. Preparation and Structure, K.Tanimoto, H. Kato, M. Hidaka, S. Hinokuma, K. Ikeue, M. Machida, Bulletin of the Chemical Society of Japan, 86, 1210-1215 (2013).
  15. Selective Hydrogenation of Nitroaromatics by Colloidal Iridium Nanoparticles, M. J. Sharif, P. Maity, S. Yamazoe, T. Tsukuda, Chem. Lett., 42, 1023-1025 (2013).
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  51. Reaction Mechanism of Selective Photooxidation of Amines over Niobium Oxide: Visible-Light-Induced Electron Transfer between Adsorbed Amine and Nb2O5, S. Furukawa, Y. Ohno, T. Shishido, K. Teramura, T. Tanaka, J. Phys. Chem. C, 117, 442-450 (2013).
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  72. Revisiting the lithium iron borate (LiFeBO3) cathode system: Synthetic and electrochemical findings, Prabeer Barpanda, Yasunobu Yamashita, Sai-Cheong Chung, Yuki Yamada, Shin-ichi Nishimura, Atsuo Yamada, ECS Transactions, 50(24), 21-26 (2013).
  73. Splash combustion synthesis and exploration of alkali metal pyrophosphate (A2MP2O7; A = Li, Na) cathodes, Prabeer Barpanda, Tian Ye, Jiechen Lu, Yuki Yamada, Sai-Cheong Chung, Shin-ichi Nishimura, Masashi Okubo, Haoshen Zhou, Atsuo Yamada, ECS Transactions, 50(24), 71-77 (2013).
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  75. Unusual stability of acetonitrile-based superconcentrated electrolytes for fast-charging lithium-ion batteries, Yuki Yamada, Keizo Furukawa, Keitaro Sodeyama, Keisuke Kikuchi, Makoto Yaegashi, Yoshitaka Tateyama, Atsuo Yamada, J. Am. Chem. Soc., 136, 5039-5046 (2014).
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  77. Role of ligand-to-metal charge transfer in O3-type NaFeO2-NaNiO2 solid solution for enhanced electrochemical properties, Xianfen Wang, Guandong Liu, Tatsumi Iwao, Masashi Okubo, Atsuo Yamada, J. Phys. Chem. C, 118, 2970-2976 (2014).
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  120. Light-induced Spin-crossover Actuated Single-chain Magnet, Tao Liu, Hui Zheng, Soonchul Kang, Yoshihito Shiota, Shinya Hayami, Masaki Mito, Osamu Sato, Kazunari Yoshizawa, Shinji Kanegawa, Chunying Duan, Nature Commun., 4, 2826/1-6 (2013).
  121. Role of Edge Oxygen Atoms on the Adhesive Interaction between Carbon Fiber and Epoxy Resin, Takayuki Semoto, Yuta Tsuji, Hiromasa Tanaka, Kazunari Yoshizawa, J. Phys. Chem. C, 117, 24830-24835 (2013).
  122. Hydrogen Atom Abstraction Reactions Independent of C-H Bond Dissociation Energies of Organic Substrates in Water: Significance of Oxidant-Substrate Adduct Formation, Tomoya Ishizuka, Shingo Ohzu, Hiroaki Kotani, Yoshihito Shiota, Kazunari Yoshizawa, Takahiko Kojima, Chem. Sci., 5, 1429-1436 (2014).
  123. Enantioselective Alkylation by Binaphthyl Chiral Phase-Transfer Catalysts: A DFT-Based Conformational Analysis, Takashi Kamachi, Kazunari Yoshizawa, Org. Lett., 16, 472-475 (2014).
  124. Mechanism of N-H Bond Cleavage of Aniline by a Dearomatized PNP-Pincer Type Phosphaalkene Complex of Iridium(I), Yung-Hung Chang, Yumiko Nakajima, Hiromasa Tanaka, Kazunari Yoshizawa, Fumiyuki Ozawa, Organometallics, 33, 715-721 (2014).
  125. Theoretical study on the ionization of aniline in aqueous solutions, Yoshihiro Matsumura, Kenji Iida, Hirofumi Sato, Chem. Phys. Lett., 584, 103-107 (2013).
  126. Theory and Efficient Computation of Differential Vibrational Spectra, Suguru Sakaguchi, Tatsuya Ishiyama, Akihiro Morita, J. Chem. Phys., 140, 144109 (13 pages) (2014).
  127. Computation of the Free Energy due to Electron Density Fluctuation of a Solute in Solution: A QM/MM Method with Perturbation Approach Combined with a Theory of Solutions, Daiki Suzuoka, Hideaki Takahashi, Akihiro Morita, J. Chem. Phys., 140, 134111 (12 pages) (2014).
  128. Surface Acidity of Water Probed by Free Energy Calculation for Trimethylamine Protonation, Yusuke Tabe, Nobuaki Kikkawa, Hideaki Takahashi, Akihiro Morita, J. Phys. Chem. C, 118, 977-988 (2014).
  129. Real-Time Observation of the Destruction of Hydration Shells, Akira Yamakata, Eiji Soeta, Tatsuya Ishiyama, Masatoshi Osawa, Akihiro Morita, J. Am. Chem. Soc., 135, 15033-15039 (2013).
  130. Tip-Enhanced Raman Spectroscopy of 4,4′-Bipyridine and 4,4′-Bipyridine N, N’-Dioxide Adsorbed on Gold Thin Films, Izabela I. Rzeznicka, Hideyuki Horino, Nobuaki Kikkawa, Suguru Sakaguchi, Akihiro Morita, Satoshi Takahashi, Tadahiro Komeda, Hiroshi Fukumura, Taro Yamada, Maki Kawai, Surf. Sci., 617, 1-9 (2013).
  131. Molecular Dynamics Study of Water Transfer at Supercooled Sulfuric Acid Solution Surface Covered with Butanol, Suguru Sakaguchi Akihiro Morita, J. Phys. Chem. A, 117, 4602-4610 (2013).
  132. A Molecular Dynamics Study on Inner Pressure of Microbubbles in Liquid Argon and Water, Hideaki Takahashi, Akihiro Morita, Chem. Phys. Lett., 573, 35-40 (2013).
  133. Computational Analysis of the Quadrupole Contribution in the Second-Harmonic Generation Spectroscopy for the Water/Vapor Interface, Kazuya Shiratori, Shoichi Yamaguchi, Tahei Tahara, Akihiro Morita, J. Chem. Phys., 138, 064704 (8 pages) (2013).
  134. A Hybrid MC/MD Reaction Method with Rare Event-Driving Mechanism: Atomistic Realization of 2-Chlorobutane Racemization Process in DMF Solution, M. Nagaoka, Y. Suzuki, T. Okamoto, N. Takenaka, Chem. Phys. Lett., 583, 80-86 (2013).
  135. Polarizable Dissipative Particle Dynamics Simulation of Electrolyte Solutions, T. Kinjo, H. Yoshida, H. Washizu, JPS Conf. Proc. 1, 016017 (2014).
  136. Structure of polyelectrolyte brushes studied by coarse grain simulations, H. Washizu, T. Kinjo, H. Yoshida, Friction, 2, 73-81 (2014).
  137. Transmission-Reflection Coefficient in the Lattice Boltzmann Method, H. Yoshida, H. Hayashi, J. Stat. Phys., 155, 277-299 (2013).
  138. Macroscopic no-slip boundary condition confirmed in full atomistic simulation of oil film, H. Washizu, S. Hyodo, T. Ohmori, N. Nishino, A. Suzuki, Tribology Online, 9, 45-50 (2014).
  139. Search for a Self-Regenerating Perovskite Catalyst with Ab Initio Thermodynamics II: Cu-Doped Layered Perovskites with K2NiF4, S. Yanagisawa, A. Takeda, K. Inagaki, I. Hamada, Y. Morikawa, Catal. Lett., 144, 736-743 (2014).
  140. Study of the lithium/nickel ions exchange in the layered LiNi0.42Mn0.42Co0.16O2 cathode material for lithium ion batteries: experimental and first-principles calculations, H. Yu, Y. Qian, M. Otani, D. Tang, S. Guo, Y. Zhue and H. Zhou, Energy Environ. Sci. 7, 1068 (2014).
  141. Additive Effect on Reductive Decomposition and Binding of Carbonate-Based Solvent toward Solid Electrolyte Interphase Formation in Lithium-Ion Battery, K. Ushirogata, K. Sodeyama, Y. Okuno, Y. Tateyama, J. Am. Chem. Soc., 135, 11967-11974 (2013).
  142. Optimization of the Jastrow factor using the random-phase approximation and a similarity-transformed Hamiltonian: Application to band-structure calculation for some semiconductors and insulators, M. Ochi, K. Sodeyama, S. Tsuneyuki, J. Chem. Phys., 140, 074112 (2014).

2012年度

  1. Effects of Reaction Temperature on the Photocatalytic Activity of Photo-SCR of NO with NH3 over a TiO2 Photocatalyst, Akira Yamamoto, Yuto Mizuno, Kentaro Teramura, Tetsuya Shishido, Tsunehiro Tanaka, Catal. Sci. Technol., 3, 1771-1775 (2013).
  2. Heterogeneous Ni catalyst for Direct Synthesis of Primary Amines from Alcohols and Ammonia, Ken-ichi Shimizu, Kenichi Kon, Wataru Onodera, Hiroshi Yamazaki, Junko N. Kondo, ACS Catal., 3, 112−117 (2013).
  3. Acceptor-free dehydrogenation of secondary alcohols by heterogeneous cooperative catalysis between Ni nanoparticles and acid–base sites of alumina supports, Ken-ichi Shimizu, Kenichi Kon, Katsuya Shimura, Siddiki S.M.A. Hakim, J. Catal., 300, 242–250 (2013).
  4. Heterogeneous cobalt catalyst for accepterless dehydrogenation of alcohols, Ken-ichi Shimizu, Kenichi Kon, Mayumi Seto, Katsuya Shimura, Hiroshi Yamazaki, Junko N. Kondo, Green Chem., 15, 418–424 (2013).
  5. Size- and Support-dependent Pt Nanocluster Catalysis for Oxidant-free Dehydrogenation of Alcohols, Kenichi Kon, S.M.A. Hakim Siddiki, Ken-ichi Shimizu, J. Catal., 304, 63-71 (2013).
  6. Heterogeneous Ni Catalysts for N-Alkylation of Amines with Alcohols, Ken-ichi Shimizu, Naomichi Imaiida, Kenichi Kon, S.M.A. Hakim Siddiki, Atsushi Satsuma, ACS Catal. 3, 998–1005 (2013).
  7. What Are the Active Species in the Photoinduced H2 Production with Terpyridyl Pt(II) Complexes: An Investigation by in Situ XAFS, Martin Martis, Kohsuke Mori, Kazuo Kato, Gopinathan Sankar, Hiromi Yamashita, ChemPhysChem, 14, 1122–1125 (2013).
  8. Pd and Pd-Ag Nanoparticles within a Macroreticular Basic Resin: An Efficient Catalyst for Hydrogen Production from Formic Acid Decomposition, Kohsuke Mori, Masahiro Dojo, Hiromi Yamashita, ACS Catalysis, 3, 1114–1119 (2013).
  9. Activity Controlling Factors for Low-Temperature Oxidation of CO over Supported Pd Catalysts, Atsushi Satsuma, Kaoru Osaki, Masatoshi Yanagihara, Junya Ohyama, Kenichi Shimizu, Appl. Catal. B: Environ., 132-133, 511-518 (2013).
  10. Sodium iron pyrophosphate: A novel 3.0 V iron-based cathode for sodium-ion batteries, Prabeer Barpanda, Tian Ye, Shin-ichi Nishimura, Sai-Cheong Chung, Yuki Yamada, Masashi Okubo, Haoshen Zhou, Atsuo Yamada, Electrochem. Commun., 24, 116-119 (2012).
  11. Magnetic Structure and Properties of the Na2CoP2O7 Pyrophosphate Cathode for Sodium-Ion Batteries: A Supersuperexchange-Driven Non-Collinear Antiferromagnet, Prabeer Barpanda, Maxim Avdeev, Chris D. Ling, Jiechen Lu, Atsuo Yamada, Inorg. Chem., 52, 395-401 (2013).
  12. A layer-structured Na2CoP2O7 pyrophosphate cathode for sodium-ion batteries, Prabeer Barpanda, Jiechen Lu, Tian Ye, Masataka Kajiyama, Sai-Cheong Chung, Naoaki Yabuuchi, Shinichi Komaba, Atsuo Yamada, RSC Advances, 3, 3857-3860 (2013).
  13. A new polymorph of Na2MnP2O7 as a 3.6 V cathode material for sodium-ion batteries, Prabeer Barpanda, Tian Ye, Maxim Avdeev, Sai-Cheong Chung, Atsuo Yamada, J. Mater. Chem. A, 1, 4194-4197 (2013).
  14. High-Throughput Solution Combustion Synthesis of High-Capacity LiFeBO3 Cathode, Prabeer Barpanda, Yasunobu Yamashita, Yuki Yamada, Atsuo Yamada, J. Electrochem. Soc., 160, A3095-A3099 (2013).
  15. Neutron Diffraction Study of the Li-Ion Battery Cathode Li2FeP2O7, Prabeer Barpanda, Gwenaelle Rousse, Tian Ye, Chris D. Ling, Zakiah Mohamed, Yannick Klein, Atsuo Yamada, Inorg. Chem., 52, 3334-3341 (2013).
  16. Aerobic Oxidation of Methanol to Formic Acid on Au8: Benchmark Analysis Based on Completely Renormalized Coupled-Cluster and Density Functional Theory Calculations, Jared A. Hansen, Masahiro Ehara, Piotr Piecuch, J. Phys. Chem. A 117, 10416-10427 (2013).
  17. Facile Halogen Exchange Method between Au(Cl)(L) and MeC(O)X (L = PPh3 and IPr; X = Br and I) via s-Bond Metathesis Supported by DFT Calculation, Atsushi Sanagawa, Hitoshi Kuniyasu, Takanori Iwasaki, Nobuaki Kambe, Karan Bobuatong, Masahiro Ehara, Chem. Lett. 42, 831-832 (2013).
  18. Surface Oxygen Atom as Cooperative Ligand in Pd Nanoparticles Catalysis for Selective Hydration of Nitriles to Amides in Water: Experimental and Theoretical Studies, Ken-ichi Shimizu, Takahiro Kubo, Atsushi Satsuma. Takashi Kamachi, Kazunari Yoshizawa, ACS Catalysis, 2, 2467-2474 (2012).
  19. Nuclear magnetic resonance study on rotational dynamics of water and benzene in a series of ionic liquids: Anion and cation effects, Hiroshi Kimura, Yoshiro Yasaka, Masaru Nakahara, Nobuyuki Matubayasi, J. Chem. Phys., 137, 194503 (10 pages) (2012).
  20. Density effect on infrared spectrum for supercritical water in the low- and medium-density region studied by molecular dynamics simulation, Ken Yoshida, Nobuyuki Matubayasi, Yasuhiro Uosaki, Masaru Nakahara, J. Chem. Phys., 137, 194506 (10 pages) (2012).
  21. Interaction-component analysis of the urea effect on amino acid analogs, Yasuhito Karino, Nobuyuki Matubayasi, Phys. Chem. Chem. Phys., 15, 4377–4391 (2013).
  22. Solvent Effect on Pathways and Mechanisms for D-Fructose Conversion to 5-Hydroxymethyl-2-furaldehyde: In Situ 13C NMR Study, Hiroshi Kimura, Masaru Nakahara, Nobuyuki Matubayasi, J. Phys. Chem. A 117, 2102−2113 (2013).
  23. Effect of heavy hydrogen isotopes on the vibrational line shape for supercritical water through rotational couplings, Ken Yoshida, Nobuyuki Matubayasi, Yasuhiro Uosaki, Masaru Nakahara, J. Chem. Phys., 138, 134508 (12 pages) (2013).
  24. First-principles investigation on the segregation of Pd at LaFe1-xPdxO3-y surfaces, Zhi-xue Tian, Akifumi Uozumi, Ikutaro Hamada, Susumu Yanagisawa, Hidetoshi Kizaki, Kouji Inagaki, Yoshitada Morikawa, Nanoscale Research Letters, 8, 203 (7 pages) (2013).
  25. First-Principles Study of X-ray Absorption Spectra of FeS2, Tamio Oguchi, Hiroyoshi Momida, J. Phys. Soc. Jpn., 82, 065004 (2 pages) (2012).
  26. Calculation of arrangement of oxygen ions and vacancies in double perovskite GdBaCo2O5+d by first-principles DFT with Monte Carlo simulations, Hiromasa Shiiba, Masanobu Nakayama, Toshihiro Kasuga, Robin W. Grimesd, John A. Kilnerd, Phys. Chem. Chem. Phys., 15, 10494–10499 (2013).