2021

  1. Protection Strategies for the Conversion of Biobased Furanics to Chemical Building Blocks,
    F. Coumans, Z. Overchenko, J. J. Wiesfeld, N. Kosinov, K. Nakajima, E. J. M. Hensen,
    ACS Sustainable Chemistry & Engineering, 10, 3116-3130, (2022). (doi:10.1021/acssuschemeng.1c06723)
  2. Effective Oxidation of (5-Hydroxymethyl)furfural to 2,5-Diformylfuran by an Acetal Protection Strategy,
    T. Boonyakarn, J. J. Wiesfeld, M. Asakawa, L. Chen, A. Fukuoka, E. J. M. Hensen, K. Nakajima,
    ChemSusChem, 15, e202200059, (2022). (doi:10.1002/cssc.202200059)
  3. Position and electric field dependent local lattice strain detected by nanobeam x-ray diffraction on a relaxor ferroelectric single crysta,
    S. Aoyagi, A. Aoyagi, H. Takeda, H. Osawa, K. Sumitani, Y. Imai, S. Kimura,
    Physical Review B, 105, 24101, (2022). (doi:10.1103/PhysRevB.105.024101)
  4. Pressure dependence of superconductivity in alkali-Bi compounds KBi2 and RbBi2 ,
    H. Li, M. Ikeda, .A. Suzuki, T. Taguchi, Y. Zhang, H. Goto, R. Eguchi, Y.-F. Liao, H. Ishii, and Y. Kubozono,
    Materials Chemistry Frontair , 24, 7185-7194, (2022). (doi:10.1039/D2CP00679K)
  5. Large piezoelectric voltage coefficient around the phase boundary in aluminate-sodalite-type improper ferroelectric oxide,
    H. Taniguchi, T. Hattori, T. Isobe, A. Nakano, I. Terasaki, and M. Hagiwara,
    Journal of Materials Chemistry C, 9, 15649-15653, (2021). (doi:10.1039/D1TC03897D)
  6. Support-Boosted Nickel Phosphide Nanoalloy Catalysis in the Selective Hydrogenation of Maltose to Maltitol,
    S. Yamaguchi, S. Fujita, K. Nakajima, S. Yamazoe, J. Yamazaki, T. Mizugaki, T. Mitsudome,
    ACS Sustainable Chemistry & Engineering, 9, 6347–6354, (2021). (doi:10.1021/acssuschemeng.1c00447)
  7. Photochemical synthesis and device application of acene-phenacene hybrid molecules, dibenzo[n]phenacenes (n = 5-7),
    Y. Zhang, R. Eguchi, S. Hamo, K. Goto, F. Tani, M. Yamaji, Y. Kubozono, H. Okamoto,
    Chemical Communications, 57, 4768-4771, (2021). (doi:10.1039/d1cc01294k)
  8. Composition dependence of the local structure and transparency of Gd2O3-B2O3 binary glasses prepared via aerodynamic levitation,
    S. Sasaki, A. Masuno,
    Journal of the Ceramic Society of Japan, 130, 60-64, (2022). (doi:10.2109/jcersj2.21124)
  9. Broadening synthetic scope of SSZ-39 zeolite for NH3-SCR: A fast and direct
    route from amorphous starting materials    ,
    Peidong Hu, Kenta Iyoki, Haruko Fujinuma, Jingyun Yu, Sijing Yu,
    Chokkalingam Anand, Yutaka Yanaba, Tatsuya Okubo, Toru Wakihara,
    Microporous and Mesoporous Materials, 330, 111583, (2022). (doi:10.1016/j.micromeso.2021.111583)
  10. Reduction of crystal size of silicalite-1 synthesized in fluoridecontaining
    media via multi-stage heating with intermediate stirring    ,
    Kenta IYOKI, Takako ONISHI, Mariko ANDO, Sohei SUKENAGA, Hiroyuki SHIBATA,
    Tatsuya OKUBO and Toru WAKIHARA,
    Journal of the Ceramic Society of Japan, 130, 187-194, (2022). (doi:10.2109/jcersj2.21139)
  11. “Engineering Mesopore Formation in Hierarchical Zeolites under High Hydrostatic Pressure”,
    Riku Sato, Zhendong Liu,Ce Peng,Che Tan,Peidong Hu,Jie Zhu, Masamori Takemura,Yasuo Yonezawa,　Hiroki Yamada,Akira Endo,Javier García-Martínez,Tatsuya Okubo,Toru Wakihara,
    Chemistry of Materials, 33, 8440-8446 , (2021). (doi:10.1021/acs.chemmater.1c02800)
  12. “Reaction Kinetics-Regulated Formation of Short-Range Order in an Amorphous Matrix During Zeolite Crystallization” ,
    Ching-Tien Chen, Kenta Iyoki*, Peidong Hu, Hiroki Yamada, Koji Ohara, Sohei Sukenaga, Mariko Ando, Hiroyuki Shibata, Tatsuya Okubo, Toru Wakihara* ,
    Journal of the American Chemical Society, 143, 10986−10997, (2021). (doi: 10.1021/jacs.1c03351)
  13. Structure of alumina glass,
    H. Hashimoto, Y. Onodera, S. Tahara, S. Kohara, K. Yazawa, H. Segawa, M. Murakami, K. Ohara,
    Scientific Reports, 12, 516, (2022). (doi:10.1038/s41598-021-04455-6)
  14. Significant displacement of calcium and barium ions in ferroelectric (Ba0.9Ca0.1)TiO3 revealed by x-ray fluorescence holography,
    Y. Yamamoto, K. Kawamura, H. Sugimoto, A. Gadelmawla, K. Kimura, N. Happo, H. Tajiri, K. G. Webber, K. Kakimoto, and K. Hayashi,
    Applied Physics Letters, 120, 52905, (2022). (doi:10.1063/5.0076325)
  15. Structural analyses of amorphous calcium carbonate before and after removing strontium ions from an aqueous solution,
    Y. Shuseki, S. Kohara, K. Ohara, T. Ohkubo, K. Takei, M. W. Tucker, A. I. Kolesnikov, M. T. Macdonnell, R. L. Sacci, J. C. Neuefeind, K. Takeuchi,
    J. Ceram. Soc. Jpn., 130, 225-231, (2022). (doi:10.2109/jcersj2.21155)
  16. Local Structure of Heusler-Type Fe2V1-XTaXAl Thermoelectric Materials Studied by X-Ray Absorption Fine-Structure Spectroscopy,
    K. Takahashi, H. Miyazaki, K. Kimura, O. M. Ozkendir, Y. Nishino,, K. Hayashi,
    Phys. Status Solidi B, 259, 2100602, (2022). (doi:10.1002/pssb.202100602)
  17. Local Structural Investigation of (Ba,Ca)(Zr,Ti)O3 and Ca(Zr,Ti)O3 by X-Ray Fluorescence Holography,
    Y. Yamamoto, K. Kimura, A. Gadelmawla, K. Kawamura, H. Sugimoto, D. Liu, Q. Li, Q. Yan, N. H. Khansur, N. Happo, K. Kakimoto, K. G. Webber, K. Hayashi,
    Phys. Status Solidi B, 259, 2100609, (2022). (doi:10.1002/pssb.202100609)
  18. Ligand Field-Induced Exotic Dopant for Infrared Transparent Electrode: W in Rutile SnO2,
    M. Fukumoto, Y. Hirose, B. A. D. Williamson, S. Nakao, K. Kimura, K. Hayashi, Y. Sugisawa, D. Sekiba, D. O. Scanlon, and T. Hasegawa,
    Adv. Funct. Mater., 32, 2110832, (2021). (doi:10.1002/adfm.202110832)
  19. Elucidation of local structure deformation in κ-(BEDT-TTF)2Cu[N(CN)2]Br by x-ray fluorescence holography,
    A. K. R. Ang, R. Marumi, A. Sato-Tomita, K. Kimura, N. Happo, K. Akagi, T. Sasaki, K. Hayashi,
    Phys. Rev. B, 103, 214106, (2021). (doi:10.1103/PhysRevB.103.214106)
  20. X-ray Fluorescence Holography measurement of oxynitride thin film of CaTaO2N,
    Y. Yamamoto, K. Kimura, A. K. R. Ang, Y. Hirose, K. Hayashi,
    e-J. Surf. Sci. Nanotechnol., 19, 99-103, (2021). (doi:10.1380/ejssnt.2021.99)
  21. Relationship between diffraction peak, network topology, and amorphous‐forming ability in silicon and silica,
    S. Kohara, M. Shiga, Y. Onodera, H. Masai, A. Hirata, M. Murakami, T. Morishita, K. Kimura, K. Hayashi,
    Sci. Rep., 11, 22180, (2021). (doi:10.1038/s41598-021-00965-5)
  22. Element-selective local structural analysis around B-site cations in multiferroic Pb(Fe1/2Nb1/2)O3 using X-ray fluorescence holography,
    K. Kimura, D. Urushihara, R. Kondo, Y. Yamamoto, A. K. R. Ang, T. Asaka, N. Happo, T. Hagihara, T. Matsushita, H. Tajiri, H. Miyazaki, K. Ohara, M. Iwata, and K. Hayashi,
    Phys. Rev. B, 104, 144101, (2021). (doi:10.1103/PhysRevB.104.144101)
  23. Nucleation mechanisms in a SiO2-Li2O-P2O5-ZrO2 biomedical glass-ceramic: Insights on crystallisation, residual glasses and Zr4+ structural environment,
    M.R. Cicconi, R. Belli, M. Brehl, J. Lubauer, T. Hayakawa, K. Kimura, T. Hirota, K. Usui, S. Kohara, Y. Onodera, U. Lohbauer, K. Hayashi, D. de Ligny,
    J. Euro. Ceram. Soc., 42, 1762-1775, (2022). (doi:10.1016/j.jeurceramsoc.2021.12.009)
  24. Status of the Electrostatic Levitation Furnace in the ISS - Surface Tension and Viscosity measurements,
    T. Ishikawa, C. Koyama, H. Oda, H. Saruwatari, P.-F. Paradis,
    Int. J. Microgravity Sci. Appl., 39, 390101, (2022). (doi:10.15011/jasma.39.390101)
  25. The Local Structure of the BiS2 Layer in RE(O,F)BiS2 Determined by In-Plane Polarized X-ray Absorption Measurements,
    G.M. Pugllese, L. Tortora, E. Paris, T. Wakita, K. Terashima, A. Puri, M. Nagao, R. Higashinaka, T.D. Matsuda, Y. Aoki, T. Yokoya, T. Mizokawa, N.J. Saini,
    Physchem, 1, 250-258, (2021). (doi:10.3390/physchem1030019)
  26. Spectral emissvity, hemipsherical total emissivity, and constant pressure heat capacity of liquid vanadium by an electrostatic levitator,
    T. Ishikawa, C. Koyama, Y. Nakata, Y. Watanabe, P.-F. Paradis,
    Journal of Chemical Thermodynamics, 163, 106598, (2021). (doi:10.1016/j.jct.2021.106598)
  27. Phosphorus-Alloying as a Powerful Method for Designing Highly Active and Durable Metal Nanoparticle Catalysts for the Deoxygenation of Sulfoxides: Ligand and Ensemble Effects of Phosphorus,
    H. Ishikawa, S. Yamaguchi, A. Nakata, K. Nakajima, S. Yamazoe, J. Yamasaki, T. Mizugaki, T. Mitsudome,
    JACS Au, 2, 419–427, (2022). (doi:10.1021/jacsau.1c00461)
  28. Global analysis of heme proteins elucidates the correlation between heme distortion and the heme-binding pocket,
    H. X. Kondo, M. Fujii, T. Tanioka, Y. Kanematsu, T. Yoshida, Y. Takano,
    J. Chem. Info. Model., 62, 775-784, (2022). (doi:10.1021/acs.jcim.1c01315)
  29. Structures and mechanisms of the actin ATP hydrolysis,
    Y. Kanematsu, S. Takeda, A. Narita, T. Oda, R. Koike, M. Ota, Y. Takano, K. Moritsugu, I. Fujiwara, K. Tanaka, T. Nagae, N. Watanabe, M. Iwasa, Y. Maéda,
    Proc. Natl. Acad. Sci. U.S.A., 119, e2122641119, (2022). (doi:10.1073/pnas.2122641119)
  30. Predicting reaction mechanisms for the threonine-residue stereoinversion catalyzed by a dihydrogen phosphate ion,
    T. Nakayoshi, K. Kato, E. Kurimoto, Y. Takano, A. Oda,
    ACS Omega, 7, 18306-18314, (2022). (doi:10.1021/acsomega.2c00372)
  31. Structural analysis based on unsupervised learning: Search for a characteristic low-dimensional space by local structures in atomistic simulations,
    R. Tamura, M. Matsuda, J. Lin, Y. Futamura, T. Sakurai, T. Miyazaki,
    Phys. Rev. B, 105, 075107-1-18, (2022). (doi:10.1103/PhysRevB.105.075107 )
  32. Large-scale DFT methods for calculations of materials with complex structures,
    A. Nakata, D. R. Bowler, T. Miyazaki,
    J. Phys. Soc. Jpn, 91, 91011, (2022). (doi:10.7566/JPSJ.91.091011)
  33. Hydrotalcite-Supported Cobalt Phosphide Nanorods as a Highly Active and Reusable Heterogeneous Catalyst for Ammonia-Free Selective Hydrogenation of Nitriles to Primary Amines,
    M. Sheng, S. Yamaguchi, A. Nakata, S. Yamazoe, K. Nakajima, J. Yamasaki, T. Mizugaki, T. Mitsudome,
    ACS Sustainable Chemistry & Engineering, 33, 11238-11246, (2021). (doi:10.1021/acssuschemeng.1c03667)
  34. Short-lived intermediate in N2O generation by P450 NO reductase captured by time-resolved IR spectroscopy and XFEL crystallography,
    T. Nomura, T. Kimura, Y. Kanematsu, D. Yamada, K. Yamashita, K. Hirata, G. Ueno, H. Murakami, T. Hisano, R. Yamagiwa, H. Takeda, C. Gopalasingam, R. Kousaka, S. Yanagisawa, O. Shoji, T. Kumasaka, M. Yamamoto, Y. Takano, H. Sugimoto, T. Tosha, M. Kubo, Y. Shiro,
    Proc. Natl. Acad. Sci. U.S.A., 118, e2101481118, (2021). (doi:10.1073/pnas.2101481118)
  35. Adsorption of toxic gases on borophene: surface deformation links to chemisorptions,
    T. L. Ta, I. Hamada, Y. Morikawa, and V. A. Din,
    RSC Adv., 11, 18279-18287, (2021). (doi:10.1039/D1RA02738G)
  36. Dry reforming of methane on Co catalysts: DFT-based insight into carbon deposition vs removal,
    Y. Wong, H. H. Halim, N. F. Khairudin, T. N. Pham, S. E. M. Putra, Y. Hamamoto, K. Inagaki, I. Hamada, A. R. Mohamed, and Y. Morikawa,
    J. Phys. Chem. C, 125, 21902-21913, (2021). (doi:10.1021/acs.jpcc.1c04819)
  37. The incorporated site and valence state of Sn atoms in Sn-substituted La(O,F)BiS2 superconductor ,
    Y.J. Li, Z.X. Sun, N. Kataoka, T. Setoguchi, Y. Hashimoto, S. Takeuchi, S. Koga, T. Muro, S. Demura,
    K. Noguchi, H. Sakata, T. Matsushita, I. Kawasaki,
    S.-i. Fujimori, T. Wakita, Y. Muraoka, and T. Yokoya,
    J. Phys. Soc. Jpn, 91, 54602, (2022). (doi:10.7566/JPSJ.91.054602)
  38. Accelerated discovery of proton-conducting perovskite oxide by capturing physicochemical fundamentals of hydration,
    J. Hyodo, K. Tsujikawa, M. Shiga, Y. Okuyama, Y. Yamanishi,
    ACS Energy Letters, 6, 2985-2992, (2021). (doi:10.1021/acsenergylett.1c01239)
  39. Flow estimation solely from image data through persistent homology analysis,
    A. Suzuki, M. Miyazawa, J. M. Minto, T. Tsuji, I. Obayashi, Y. Hiraoka, T. Ito ,
    Scientific Reports, 11, 17948, (2021). (doi:10.1038/s41598-021-97222-6)
  40. Determination of site occupancy of boron in 6H-SiC by multiple-wavelength neutron holography,
    K. Hayashi, M. Lederer, Y. Fukumoto, M. Goto, Y. Yamamoto, N. Happo, M. Harada, Y. Inamura, K. Oikawa, K. Ohoyama, and P. Wellmann,
    Appl. Phys. Lett., 120, 132101, (2022). (doi:10.1063/5.0080895)
  41. Local structure analysis on yttria-stabilized zirconia by x-ray fluorescence holography,
    N. Happo, K. Hayashi, T. Matsushita, and S. Hosokawa,
    e-Journal of Surface Science and Nanotechnology, 20, 51-57, (2022). (doi:10.1380/ejssnt.2022-006)
  42. A cryostat designed for x-ray fluorescence holography experiments down to 4 K,
    K. Hayashi, N. Happo, and S. Hosokawa,
    Review of Scientific Instruments, 92, 083703-1-7, (2021). (doi:10.1063/5.0056914)
  43. Elongation of Fe-Fe atomic pairs in the Invar alloy Fe65Ni35,
    N. Ishimatsu , S. Iwasaki, M. Kousa, S. Kato, N. Nakajima, N. Kitamura, N. Kawamura, M. Mizumaki, S. Kakizawa, R. Nomura, T. Irifune, and H. Sumiya,
    PHYSICAL REVIEW B, 103, L220102/1-5, (2021). (doi:10.1103/PhysRevB.103.L220102)
  44. Single-Crystal Cobalt Phosphide Nanorods as a High-PerformanceCatalyst for Reductive Amination of Carbonyl Compounds,
    M. Sheng, S. Fujita, S. Yamaguchi, J. Yamasaki, K. Nakajima, S. Yamazoe, T. Mizugaki, T. Mitsudome,
    JACS Au, 1, 501-507, (2021). (doi:10.1021/jacsau.1c00125)
  45. Superconductivuty of topological insulator Sb2Te3-ySey under pressure,
    T. Taguchi, M. Ikeda, H. Li, A. Suzuki, X. Yang, H. Ishii, Y.-F. Liao, H. Ota, H. Goto, R. Eguchi, Y. Kubozono,
    Journal of Physics: Condensed Matter, 33, 485704, (2021). (doi:10.1088/1361-648X/ac244b)
  46. Pressure dependence of superconducting behavior of 4d and 5d transition metal compounds CaRh2 and CaIr2,
    H. Li, T. Taguchi, Y. Wang, H. Goto, R. Eguchi, H. Ishii,, Y.-F. Liao, Y. Kubozono,
    Journal of the Physical Chemistry C, 125, 20617–20625, (2021). (doi:10.1021/acs.jpcc.1c06207)
  47. Time Resolved Nanobeam X-ray Diffraction of a Relaxor Ferroelectric Single Crystal under an Alternating Electric Field,
    S. Aoyagi, A. Aoyagi, H. Takeda, H. Osawa, K. Sumitani, Y. Imai, S. Kimura,
    Crystals, 11, 1419, (2021). (doi:10.3390/cryst11111419)
  48. Growth and characterization of strontium-substituted La3Ta0.5Ga5.5O14 single crystals,
    H. Takeda, Y. Sobata, H. Usui, S. Kodama, I. Yanase, T. Hoshina, T. Tsurumi, K. Shimamura,
    Journal of the Ceramic Society of Japan, 130, 16-20, (2022). (doi:10.2109/jcersj2.21116)
  49. Structure of sodium silicate water glass—X-ray scattering experiments and force-field molecular dynamics simulations,
    F. Noritake, T. Sato, A. Yamamoto, D. Wakabayashi, S. Urakawa, N. Funamori,
    Journal of Non-Crystalline Solids, 579, 121370, (2022). (doi:10.1016/j.jnoncrysol.2021.121370.)
  50. Evaluation of Effective Field-Effect Mobility in Thin-Film and Single-Crystal Transistors for Revisiting Various Phenacene-Type Molecules ,
    Y. Zhang, R. Eguchi, S. Hamao, H. Okamoto, H. Goto, Y. Kubozono,
    ACS omega , 7, 5495-5501, (2022). (doi:10.1021/acsomega.1c06932)
  51. Tuning the Mechanical Toughness of the Metal‐nanoparticle‐implanted Glass: the Effect of Nanoparticle Growth Conditions ,
    M. Ono, S. Miyasaka, Y. Takato, S. Urata, Y. Hayashi,
    Journal of the American Ceramic Society, 104, 5341-5353, (2021). (doi:10.1111/jace.17754)
  52. Ion-exchange mechanisms and interfacial reaction kinetics during aqueous corrosion of sodium silicate glasses ,
    L. Deng, K. Miyatani, M. Suehara, S. Amma, M. Ono, S. Urata, J. Du,
    npj Materials Degradation, 5, 15: 1-13, (2021). (doi:10.1038/s41529-021-00159-4)
  53. Topological Hardening through Oxygen Triclusters in Calcium Aluminosilicate Glasses ,
    R. S. Welch, K-H. Lee, C. J. Wilkinson M. Ono C. B. Bragatto, J. C. Mauro,
    Journal of the American Ceramic Society, 104, 6183– 6193, (2021). (doi:10.1111/jace.18032)
  54. “Tracking the crystallization behavior of high-silica FAU during AEI-type zeolite synthesis using acid treated FAU-type zeolite”,
    Yuki Sada, Anand Chokkalingam, Kenta Iyoki, Masato Yoshioka, Tomoya Ishikawa, Yusuke Naraki, Yutaka Yanaba, Hiroki Yamada, Koji Ohara, Tsuneji Sano, Tatsuya Okubo, Zhendong Liu, Toru Wakihara,
    RSC Advances, 11, 23082–23089, (2021). (doi: 10.1039/d1ra03150c)
  55. Investigating the role of GeO2 in enhancing the thermal stability and proton mobility of proton-conducting phosphate glasses,
    Takahisa Omata, Aman Sharma, Takuya Kinoshita, Issei Suzuki, Tomohiro Ishiyama, Shinji Kohara, Koji Ohara, Madoka Ono, Tong Fang, Yang Ren, Masaya Fujioka, Gaoyang Zhao, Junji Nishii,
    Journal of Materials Chemistry A, 26, 20595-20606, (2021). (doi:10.1039/d1ta04445a)
  56. Anhydrous Silicophosphoric Acid Glass: Thermal Properties
    and Proton Conductivity    ,
    Takahisa Omata, Aman Sharma, Issei Suzuki, Tomohiro Ishiyama, Shinji Kohara, Koji Ohara, Madoka Ono, Yang Ren, Khurelbaatar Zagarzusem, Masaya Fujioka, Gaoyang Zhao, Junji Nishii,
    ChemPhysChem, 23, e202100840(1-5), (2022). (doi:10.1002/cphc.202100840)
  57. Exploring hydrothermal synthesis of SAPO-18 under high hy-2 drostatic pressure,
    Raquel Simancas, Masamori Takemura, Yasuo Yonezawa, Sohei Sukenaga, Mariko Ando, Hiroyuki Shibata, Anand Chokkalingam, Kenta Iyoki, Tatsuya Okubo and Toru Wakihara,
    Nanomaterials, 12, 396, (2022). (doi:10.3390/nano12030396)
  58. Structure of disordered materials under ambient to extreme conditions revealed by synchrotron x-ray diffraction techniques at SPring-8—recent instrumentation and synergic collaboration with modelling and topological analyses,
    K. Ohara, Y. Onodera, M. Murakami, S. Kohara,
    J. Phys.: Condens. Matter, 33, 383001-1-28, (2021). (doi:10.1088/1361-648X/ac0193)
  59. Chemical-Pressure-Induced Point Defects Enable Low Thermal Conductivity for Mg2Sn and Mg2Si Single Crystals,
    W. Saito, K. Hayashi, Z. Huang, K. Sugimoto, K. Ohoyama, N. Happo, M. Harada, K. Oikawa, Y. Inamura, K. Hayashi, T. Miyazaki, Y. Miyazaki,
    ACS Appl. Energy Matter., 4, 5123, (2021). (doi:10.1021/acsaem.1c00670)
  60. Soft X-ray ARPES for three-dimensional crystals in the micrometre region,
    T. Muro, Y. Senba, H. Ohashi, T. Ohkochi, T. Matsushita, T. Kinoshita and S. Shin,
    J. Synchrotron Rad., 28, 1631-1638, (2021). (doi:10.1107/S1600577521007487)
  61. Spherical micro-hole grid for high-resolution retarding field analyzer,
    T. Muro, T. Matsushita, K. Sawamura and J. Mizuno,
    J. Synchrotron Rad., 28, 1669-1671, (2021). (doi:10.1107/S1600577521007773)
  62. The emergence of multiple coordination numbers in gold–cyanoarene complexes: a study of the on-surface coordination mechanism,
    W. Nakanishi, A. Nakata, P. Perez, M. Takeuchi, C. Joachim, K. Sagisaka,
    J. Phys. Chem. C, 125, 9937-9946, (2021). (doi:10.1021/acs.jpcc.1c02456)
  63. Theoretical studies on the effect of isomerized aspartic acid residues on the three-dimensional structures of bovine pancreatic ribonucleases A,
    T. Nakayoshi, K. Kato, E. Kurimoto, A. Oda,
    Biol. Pharm. Bull., 44, 967-975, (2021). (doi:10.1248/bpb.b21-00083)
  64. Molecular dynamics simulations for the protein–ligand complex structures obtained by computational docking studies using implicit or explicit solvents,
    K. Kato, T. Nakayoshi, E. Kurimoto, A. Oda,
    Chem. Phys. Lett., 781, 139022, (2021). (doi:10.1016/j.cplett.2021.139022)
  65. Virtual alanine scan of the main protease active site in severe acute respiratory syndrome coronavirus 2,
    T. Nakayoshi, K. Kato, E. Kurimoto, A. Oda,
    Int. J. Mol. Sci., 22, 9837, (2021). (doi:10.3390/ijms22189837)
  66. Theoretical study on adsorption and reaction of polymeric formic acid on the Cu(111) Surface,
    S. E. M. Putra, F. Muttaqien, Y. Hamamoto, K. Inagaki, A. Shiotari, J. Yoshinobu, Y. Morikawa, and I. Hamada,
    Phys. Rev. Mater., 5, 75801, (2021). (doi:10.1103/PhysRevMaterials.5.075801)
  67. A flat-lying dimer as a key intermediate in NO reduction on Cu(100),
    K. Kuroishi, M. R. A. Fauzan, T. N. Pham, Y. Wang, Y. Hamamoto, K. Inagaki, A. Shiotari, H. Okuyama, S. Hatta, T. Aruga, I. Hamada and Y. Morikawa,
    Phys. Chem. Chem. Phys., 23, 16880-16887, (2021). (doi:10.1039/D1CP02746H)
  68. Isotope effect of methane adsorbed on fcc metal (111) surfaces,
    S. E. M. Putra, Y. Morikawa, I. Hamada,
    Chem. Phys. Lett., 780, 138943-1-6, (2021). (doi:10.1016/j.cplett.2021.138943)
  69. Deciphering structural alterations associated with activity reductions of genetic polymorphisms in cytochrome P450 2A6 using molecular dynamics simulations,
    K. Kato, T. Nakayoshi, R. Nokura, H. Hosono, M. Hiratsuka, Y. Ishikawa, E. Kurimoto, A. Oda,
    Int. J. Mol. Sci., 22, 10119, (2021). (doi:10.3390/ijms221810119)
  70. Computational analysis of the mechanism of nonenzymatic peptide bond cleavage at the C-terminal side of an asparagine residue,
    K. Kato, T. Nakayoshi, Y. Ishikawa, E. Kurimoto, A. Oda,
    ACS Omega, 6, 30078-30084, (2021). (doi:10.1021/acsomega.1c04821)
  71. Adsorption of CO2 on Pt terrace surface, stepped, and defective sites: A combined TPD and DFT study,
    Y.J. Wong, Y.H. Choi, S. Tanaka, H. Yoshioka, K. Mukai, H. H. Halim, A.R. Mohamed, K. Inagaki, I. Hamamoto, I. Hamada, J. Yoshinobu, and Y. Morikawa,,
    J. Phys. Chem. C , 125, 23657-23668, (2021). (doi:10.1021/acs.jpcc.1c05228)
  72. Analysis of fluctuation in the heme-binding pocket and heme distortion in hemoglobin and myoglobin,
    H. X. Kondo, Y. Takano,
    Life, 12, 210, (2022). (doi:10.3390/life12020210)
  73. QM/MM molecular dynamics simulations revealed catalytic mechanism of urease,
    T. Saito, Y. Takano,
    J. Phys. Chem. B, 126, 2087-2097, (2022). (doi:10.1021/acs.jpcb.1c10200)
  74. Evaluation of an appropriate standard hydrogen electrode potential for computing redox potentials of catechins with density functional theory,
    L. Duan, Y. Takano, Y. Shigeta,
    Chem. Lett., 51, 673-677, (2022). (doi:10.1246/cl.220165)
  75. Structure of heme-binding pocket in heme protein is generally rigid and can be predicted by AlphaFold2,
    H. X. Kondo, Y. Kanematsu, Y. Takano,
    Chem. Lett., 51, 704-708, (2022). (doi:10.1246/cl.220172)
  76. Element-selective local structural analysis around B -site cations in multiferroic Pb ( Fe 1 / 2 Nb 1 / 2 ) O 3 using x-ray fluorescence holography,
    K. Kimura, D. Urushihara, R. Kondo, Y. Yamamoto, A. K. R. Ang, T. Asaka, N. Happo, T. Hagihara, Tomohiro Matsushita, H. Tajiri, H. Miyazaki, K. Ohara, M. Iwata, K. Hayashi,
    Physical Review B, 104, 44101-1 -10, (2021). (doi:10.1103/PhysRevB.104.144101)
  77. Dehydration of Electrochemically Protonated Oxide: SrCoO2 with Square Spin Tubes,
    Hao-Bo Li, Shunsuke Kobayashi, Chengchao Zhong, Morito Namba, Yu Cao, Daichi Kato, Yoshinori Kotani, Qianmei Lin, Maokun Wu, Wei-Hua Wang, Masaki Kobayashi, Koji Fujita, Cedric Tassel, Takahito Terashima, Akihide Kuwabara, Yoji Kobayashi, Hiroshi Takatsu, and Hiroshi Kageyama,
    J. Am. Chem. Soc., 143, 17517-17525, (2021). (doi:10.1021/jacs.1c07043)
  78. Universal Dynamics of Magnetic Monopoles in Two-Dimensional Kagome Ice,
    Hiroshi Takatsu, Kazuki Goto, Taku J. Sato, Jeffrey W. Lynn, Kazuyuki Matsubayashi, Yoshiya Uwatoko, Ryuji Higashinaka, Kazuyuki Matsuhira, Zenji Hiroi, and Hiroaki Kadowaki,
    J. Phys. Soc. Jpn., 90, 123705/1-4, (2021). (doi:10.7566/JPSJ.90.123705)
  79. Electronic origin of non-zone-center phonon condensation: octahedral rotation as a case study,
    S. Yoshida, H. Akamatsu, K. Hayashi,
    Physical Review Letters, 127, 215701-1-6, (2021). (doi:10.1103/PhysRevLett.127.215701)
  80. Three-dimensional atomic image of FeSe high-temperature superconductor by x-ray fluorescence holography,
    S. Hosokawa, N. Happo, K. Hayashi, T. Matsushita, and A. Yamashita,
    e-Journal of Surface Science and Nanotechnology, 20, 36-41, (2022). (doi:10.1380/ejssnt.2022-001)
  81. Al13− and B@Al12− superatoms on a molecularly decorated substrate,
    M. Shibuta, T. Inoue, T. Kamoshida, T. Eguchi, A. Nakajima*,
    Nature Communications, 13, 1336, (2022). (doi:10.1038/s41467-022-29034-9)
  82. Local structure analysis of Sb, Bi, and Ag dopant atoms in Mg2Si semiconductor by x-ray absorption spectroscopy and first-principles calculation,
    M.Kitaura, S. Watanabe, T. Ina, M. Imai, H. Udono, M. Ishizaki, H. Yamane, T. Tanimoto, A. Ohnishi,
    Journal of Applied Physics, 130, 245105 (9 pages), (2011). (doi:10.1063/5.0072589)
  83. A new universal force-field for the Li2S–P2S5 system,
    S. Ariga, T. Ohkubo, S. Urata, Y. Imamura, T. Taniguchi,
    Phys. Chem. Chem. Phys., 24, 2567-2581, (2022). (doi:10.1039/D1CP05393K )
  84. Practical electronic ground- and excited-state calculation method for lanthanide complexes based on frozen core potential approximation to 4f electrons,
    M. Kobayashi, Y. Oba, T. Akama, T. Taketsugu,
    Journal of Mathematical Chemistry, 61, 322-334, (2023). (doi:10.1007/s10910-022-01356-5)
  85. Elucidation of PVD MoS2 film formation process and its structure focusing on sub-monolayer region,
    Ryo Ono, Shinya Imai, Yuta Kusama, Takuya Hamada, Masaya Hamada, Iriya Muneta, Kuniyuki Kakushima, Kazuo Tsutsui, Emi Kano, Nobuyuki Ikarashi and Hitoshi Wakabayashi,
    Japanese Journal of Applied Physics, 61, SC1023-1-SC1023-6, (2023). (doi:10.35848/1347-4065/ac3fc9)
  1. A Framework for Machine Learning with Persistent Homology,
    Ippei Obayashi,
    POSTECH MINDS Seminar Series on Data Science, Machine Learning and Scientific Computing, オンライン, 2021.5.18.
  2. Stable volumes for persistent homology,
    Ippei Obayashi,
    Thematic Einstein Semester on Geometric and Topological Structure of Materials, オンライン, 2021.5.26.
  3. Structure of Hard Oxide Glasses prepared by a levitation technique,
    増野敦信,
    Thermec'2021, オンライン, 2021.6.1.
  4. Understanding diffraction patterns of glassy, liquid and amorphous materials via persistent homology analyses,
    S. Kohara,
    Thermec 2021, オンライン開催, 2021.6.4.
  5. Local Structures in Electrode Materials for Rechargeable Batteries,
    北村尚斗,
    Thermec'2021, オンライン, 2021.6.4.
  6. Structural origin of the mixed alkali effect in silicate glass,
    Y. Onodera,
    Thermec 2021, オンライン開催, 2021.6.5.
  7. A protection strategy for chemocatalytic varolization of HMF aiming for large-scale production of biomass-based polymers,
    中島清隆,
    Online seminar of Marcus Rose group, Technische Universität Darmstadt, オンライン, 2021.6.10.
  8. Intermediate-Range Ordering in Glassy Materials Revealed by Statistical Analysis of Ring Characterizations,
    志賀元紀,
    The 2nd International Workshop on Hyper-Ordered Structures, オンライン, 2021.6.26.
  9. Hyper-ordered structures and glass-forming abilities of Pd-based metallic glasses,
    S. Hosokawa,
    25th General Assembly and Congress of the International Union of Crystallography, Prague, Online, 2021.8.19.
  10. Persistent homology: a descriptor of the shape of data.,
    Ippei Obayashi,
    RIMS Workshop Mathematical methods for the studies of flow, shape, and dynamics, オンライン, 2021.8.31.
  11. Molecular beam epitaxial growth of III-V-bismide semiconductors at low temperatures toward terahertz and optical device applications,
    Yoriko Tominaga,
    8th International Workshop Epitaxial Growth and Fundamental Properties of Semiconductor Nanostructures (SemiconNano2021), Milano, Italy / Online, 2021.9.2.
  12. Gamma-ray-induced Positron Annihilation Lifetime Spectroscopy for Characterization of Imperfections in Scintillator Crystals,
    北浦　守,
    11th International Conference on Luminescent Detectors and Transformer of Ionizing Radiation, Poland, 2021.9.15.
  13. Correlation between structure and superconducting properties of two-dimensional layered materials under pressure
    ,
    Yoshihiro Kubozono,
    EMRS, online, 2021.9.20.
  14. Effect of Element Substitution on Thermophysical Properties of Langasite-type Crystals,
    Hiroaki Takeda,
    The 13th China and Japan Symposium on Ferroelectric Materials and Their Applications (CJFMA13), online, 2021.10.17.
  15. Theoretical Study on Dry Reforming of Methane,
    Yoshitada Morikawa,
    Soedirman’s International Conference on Mathematics and Applied Sciences (SICoMAS 2021), オンライン, 2021.10.20.
  16. Molecular beam epitaxial growth of dilute bismide III-V compound semiconductors at low temperatures,
    Yoriko Tominaga,
    Online physics colloquium at Research Center for Physics Indonesia Institute of Sciences, Jakarta Pusat, Indonesia / Online, 2021.10.27.
  17. Atomistic Simulations to Understand Microscopic Mechanism of Ion-Migration-based Resistive Switching Systems,
    Satoshi Watanabe,
    4th International Conference on Memristive Materials, Devices & Systems (MEMRISYS 2021), オンライン, 2021.11.1.
  18. An acetal protection strategy for chemocatalytic conversion of biomass-derived furanics to building blocks of renewable polymers,
    Kiyotaka Nakajima,
    2021 Nankai International Symposium on Catalysis, オンライン, 2021.11.9.
  19. Structural changes and of the isotactic poly(4-methyl-1-pentene) film,
    Ayano Chiba,
    Polysolvat13, Online (zoom), Osaka University, Japan, 2021.11.12.
  20. Niobium-based Solid Catalysts for Smart Biomass Conversion,
    Kiyotaka Nakajima,
    Niobium Technology for Clean Energy, オンライン, 2021.11.19.
  21. The Effect of Hot-Compression on Silica Glass and its Optical Properties,
    小野　円佳,
    2021 RIES-CEFMS on-line symposium, online, 2021.12.21.
  22. 3D Data Analysis of X-Ray CT Images with Persistent Homology and Nonnegative Matrix Factorization,
    Ippei Obayashi,
    Perspectives on Artificial Intelligence and Machine Learning in Materials Science, オンライン, 2022.2.5.
  23. Theoretical Study on the Dry Reforming of Methane,
    Yoshitada Morikawa,
    6th International Conference on Catalysis and Chemical Engineering, San Francisco, 2022.2.25.
  24. Stable volumes for persistent homology,
    Ippei Obayashi,
    AATRN Seminar Series, オンライン, 2022.3.30.
  1. Online tutorial of quantum beam PDF analysis and topological analysis for disordered materials, ICG TC29, オンライン開催, 2021.9.13-17 （一般向け講演会・セミナー）
  1. Predicting activity and activation factor of catalytic reactions using machine learning,
    Masato Kobayashi,
    書籍： Computational and Data-Driven Chemistry Using Artificial Intelligence, 2021.（分担執筆）
  2. Void Engineering in Silica Glass for Ultralow Optical Scattering Loss,
    M. Ono,
    Journal of Lightwave Technology , 39, 5258 - 5262, (2021). (doi:10.1109/jlt.2021.3089171)
  3. Recent achievements using X-ray fluorescence holography and photoelectron holography,
    K. Hayashi, T. Matsushita,
    SPring-8/SACLA Research Frontier 2020, nan, 12-15, (2021). (doi:http://www.spring8.or.jp/pdf/en/res_fro/20/012-015.pdf)
  4. Very sharp diffraction peak in dense oxide liquid with the formation of distorted tetraclusters,
    C. Koyama, S. Kohara, T. Ishikawa,
    SPring-8/SACLA Research Frontier 2020, nan, 46-47, (2021). (doi:http://www.spring8.or.jp/pdf/en/res_fro/20/046-047.pdf)
  5. Understanding diffraction pattens of disordered materials,
    S. Kohara, Y. Onodera, O. Sakata,
    SPring-8/SACLA Research Frontier 2020, 57, 44-45, (2021). (http://www.spring8.or.jp/pdf/en/res_fro/20/044-045.pdf)