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Hayakawa, Sho*; Yamamoto, Yojiro*; Okita, Taira*; Itakura, Mitsuhiro; Suzuki, Katsuyuki*
Computational Materials Science, 218, p.111987_1 - 111987_10, 2023/02
Times Cited Count：0 Percentile：0(Materials Science, Multidisciplinary)Tsugawa, Kiyoto*; Hayakawa, Sho*; Okita, Taira*; Aichi, Masaatsu*; Itakura, Mitsuhiro; Suzuki, Katsuyuki*
Computational Materials Science, 215, p.111806_1 - 111806_8, 2022/12
Times Cited Count：1 Percentile：25.64(Materials Science, Multidisciplinary)Tsugawa, Kiyoto*; Hayakawa, Sho*; Iwase, Yuki*; Okita, Taira*; Suzuki, Katsuyuki*; Itakura, Mitsuhiro; Aichi, Masaatsu*
Computational Materials Science, 210, p.111450_1 - 111450_9, 2022/07
Times Cited Count：5 Percentile：75.73(Materials Science, Multidisciplinary)Mori, Sho*; Matsuda, Nayuta*; Okita, Taira*; Aichi, Masaatsu*; Itakura, Mitsuhiro; Suzuki, Katsuyuki*
Materialia, 21, p.101371_1 - 101371_6, 2022/03
Okita, Taira*; Terayama, Satoshi*; Tsugawa, Kiyoto*; Kobayashi, Keita; Okumura, Masahiko; Itakura, Mitsuhiro; Suzuki, Katsuyuki*
Computational Materials Science, 202, p.110865_1 - 110865_9, 2022/02
Times Cited Count：5 Percentile：44.75(Materials Science, Multidisciplinary)G
tz, M.*; Yakushev, A.*; Gtz, S.*; Di Nitto, A.*; D
llmann, Ch. E.*; Asai, Masato; Kindler, B.*; Krier, J.*; Lommel, B.*; Nagame, Yuichiro*; et al.
Radiochimica Acta, 110(2), p.75 - 86, 2022/02
Times Cited Count：2 Percentile：39.25(Chemistry, Inorganic & Nuclear)The study of volatile superheavy element carbonyl complexes requires more efficient methods because the yield of transactinide elements decreases with increasing atomic number. This is achieved by using a newly developed double chamber system to separate the recoil chamber and the reaction one, thereby avoiding the decomposition of reactive molecules by the projectile ion beam, which hinders the synthesis of carbonyl complexes. The feasibility of this method was verified by synthesizing 5d metal short-lived isotopes as homologous element isotopes of the light transactinide elements Sg, Bh, Hs, and Mt at the Japan Atomic Energy Agency tandem accelerator and conducting model experiments.
Chiera, N. M.*; Sato, Tetsuya; Eichler, R.*; Tomitsuka, Tomohiro; Asai, Masato; Adachi, Sadia*; Dressler, R.*; Hirose, Kentaro; Inoue, Hiroki*; Ito, Yuta; et al.
Angewandte Chemie; International Edition, 60(33), p.17871 - 17874, 2021/08
Times Cited Count：2 Percentile：19.26(Chemistry, Multidisciplinary)The formation and the chemical characterization of single atoms of dubnium (Db, element 105), in the form of its volatile oxychloride, was investigated using the on-line gas phase chromatography technique, in the temperature range 350 - 600 
C. Under the exact same chemical conditions, comparative studies with the lighter homologs of group-5 in the Periodic Table clearly indicate the volatility sequence being NbOCl
TaOCl
DbOCl. From the obtained experimental results, thermochemical data for DbOCl were derived. The present study delivers reliable experimental information for theoretical calculations on the chemical properties of transactinides.
Terayama, Satoshi*; Iwase, Yuki*; Hayakawa, Sho*; Okita, Taira*; Itakura, Mitsuhiro; Suzuki, Katsuyuki*
Computational Materials Science, 195, p.110479_1 - 110479_12, 2021/07
Times Cited Count：7 Percentile：57.05(Materials Science, Multidisciplinary)Hayakawa, Sho*; Doihara, Kohei*; Okita, Taira*; Itakura, Mitsuhiro; Aichi, Masaatsu*; Suzuki, Katsuyuki*
Journal of Materials Science, 54(17), p.11509 - 11525, 2019/09
Times Cited Count：13 Percentile：54.97(Materials Science, Multidisciplinary)Hayakawa, Sho*; Okita, Taira*; Itakura, Mitsuhiro; Kawabata, Tomoya*; Suzuki, Katsuyuki*
Journal of Materials Science, 54(16), p.11096 - 11110, 2019/08
Times Cited Count：8 Percentile：38.13(Materials Science, Multidisciplinary)Chiera, N. M.; Sato, Tetsuya; Tomitsuka, Tomohiro; Asai, Masato; Ito, Yuta; Shirai, Kaori*; Suzuki, Hayato; Tokoi, Katsuyuki; Toyoshima, Atsushi; Tsukada, Kazuaki; et al.
Journal of Radioanalytical and Nuclear Chemistry, 320(3), p.633 - 642, 2019/06
Times Cited Count：1 Percentile：12.21(Chemistry, Analytical)An isothermal gas-chromatographic (IGC) device has been developed and tested for on-line gas phase studies of volatile oxychlorides of short-lived group-5 transition metals. Radioisotopes of niobium and tantalum, produced in nuclear fusion evaporation reactions, are directly flushed into the IGC setup by an inert gas-jet. Oxychloride compounds are formed by the addition of SOCl
and O. Parameters influencing the formation and transport of NbOCl and TaOCl are investigated. For nuclides with half-lives (
) of about 30 s, an overall efficiency of 7% is obtained, rendering the IGC setup suitable for the chemical exploration of 
Db( = 34s).
Chiera, N. M.; Sato, Tetsuya; Tomitsuka, Tomohiro; Asai, Masato; Suzuki, Hayato*; Tokoi, Katsuyuki; Toyoshima, Atsushi; Tsukada, Kazuaki; Nagame, Yuichiro
Inorganica Chimica Acta, 486, p.361 - 366, 2019/02
Times Cited Count：3 Percentile：20.45(Chemistry, Inorganic & Nuclear)The formation of NbOCl and TaOCl and their adsorption behavior on quartz surfaces was explored by applying an isothermal gas-chromatographic method. Trace amounts of short-lived Nb and Ta isotopes were used. Adsorption enthalpy values (
) at zero surface coverage of -(NbOCl) = 102 
4 kJ/mol and -(TaOCl) = 128 5 kJ/mol were determined by analyzing the chromatographic behavior of the Nb andTa complexes with a Monte-Carlo simulation method based on an adsorption-desorption kinetic model.By applying an empirical correlation, the experimental values were successively related to the macroscopic standard sublimation enthalpy, 
, as a measure of the volatility of each substance. The inferred sublimation enthalpies are in agreement with tabulated thermochemical values. Thus, the linear empirical correlation between and for metal-oxychlorides was updated with the inclusion of the present data. According to the predicted (DbOCl), a (DbOCl) value of 135 2 kJ/mol was extrapolated. The future accomplishment of comparative studies with DbOCl under the same experimental conditions will provide valuable information on the volatility trend in Group-5 elements, together with an indication on the magnitude of relativistic effects on the electronic structure of dubnium.
Nakanishi, Daiki*; Kawabata, Tomoya*; Doihara, Kohei*; Okita, Taira*; Itakura, Mitsuhiro; Suzuki, Katsuyuki*
Philosophical Magazine, 98(33), p.3034 - 3047, 2018/09
Times Cited Count：9 Percentile：46.97(Materials Science, Multidisciplinary)By using the six sets of interatomic potentials for face-centredcubic metals that differ in the stacking fault energy (SFE) while most of the other material parameters are kept almost identical, we conducted molecular dynamics simulations to evaluate the effects of SFE on the defect formation process through collision cascades. The ratio of glissile SIA clusters tends to decrease with increasing SFE. This is because perfect loops, the edges of which split into two partial dislocations with stacking fault structures between them in most cases, prefer to form at lower SFEs. The enhanced formation of glissile SIA clusters at lower SFEs can also be observed even at increased temperature.
Hayakawa, Sho*; Okita, Taira*; Itakura, Mitsuhiro; Aichi, Masaatsu*; Suzuki, Katsuyuki*
Philosophical Magazine, 98(25), p.2311 - 2325, 2018/06
Times Cited Count：7 Percentile：39.05(Materials Science, Multidisciplinary)We conduct kinetic Monte Carlo simulations for the conservative climb motion of a cluster of self-interstitial atoms towards another SIA cluster in BCC Fe; the conservative climb velocity is inversely proportional to the fourth power of the distance between them, as per the prediction based on Einstein's equation. The size of the climbing cluster significantly affects its conservative climb velocity, while the size of the cluster that originates the stress field does not. The activation energy for the conservative climb is considerably greater than that derived in previous studies and strongly dependent on the climbing cluster size.
Doihara, Kohei*; Okita, Taira*; Itakura, Mitsuhiro; Aichi, Masaatsu*; Suzuki, Katsuyuki*
Philosophical Magazine, 98(22), p.2061 - 2076, 2018/05
Times Cited Count：18 Percentile：70.92(Materials Science, Multidisciplinary)In this study, molecular dynamics simulations were performed to elucidate the effects of stacking fault energy (SFE) on the physical interactions between an edge dislocation and a spherical void in the crystal structure of face-centred cubic metals at various temperatures and for different void sizes. Four different types of interaction morphologies were observed, in which (1) two partial dislocations detached from the void separately, and the maximum stress corresponded to the detachment of the trailing partial; (2) two partial dislocations detached from the void separately, and the maximum stress corresponded to the detachment of the leading partial; (3) the partial dislocations detached from the void almost simultaneously without jog formation; and (4) the partial dislocations detached from the void almost simultaneously with jog formation. With an increase in void size or SFE, the interaction morphology changed in the above-mentioned order. It was observed that the magnitude of the critical resolved shear stress (CRSS) and its dependence on the SFE were determined by these interaction morphologies. The value of the CRSS in the case of interaction morphology (1) is almost equal to an analytical one based on the linear elasticity by employing the Burgers vector of a single partial dislocation. The maximum value of the CRSS is also obtained by the analytical model with the Burgers vector of the two partial dislocations.
; Assignment of bound diatomic molecules as O
Murakawa, Takeshi*; Hayashi, Hideyuki*; Sunami, Tomoko; Kurihara, Kazuo; Tamada, Taro; Kuroki, Ryota; Suzuki, Mamoru*; Tanizawa, Katsuyuki*; Okajima, Toshihide*
Acta Crystallographica Section D, 69(12), p.2483 - 2494, 2013/12
Times Cited Count：13 Percentile：67.57(Biochemical Research Methods)The crystal structure of a Cu amine oxidase from was determined at 1.08 
resolution with the use of low-molecular-weight polyethylene glycol (LMW PEG; average molecular weight 
200) as a cryoprotectant. The final crystallographic 
-factor and 
value are 13.0% and 15.0%, respectively. Several molecules of LMW PEG were found to occupy cavities in the protein interior including the active site, which resulted in the marked reduction of the overall 
factor and consequently led to a sub-atomic resolution structure for a relatively large protein with a monomer molecular weight of 70,000. About 40% of all the presumed hydrogen atoms were observed as clear electron densities in the 
- 
difference map. Multiple minor conformers were also identified for many residues. Anisotropic displacement fluctuations were evaluated in the active site that contains a post-translationally derived quinone cofactor and a Cu atom. Furthermore, diatomic molecules, most likely molecular oxygen, are bound to the protein, one of which is located in the region that has been previously proposed as an entry route for the substrate dioxygen from the central cavity of the dimer interface to the active site.
Yoshida, Yukari*; Suzuki, Yoshiyuki*; Al-Jahdari, W. S.*; Hamada, Nobuyuki*; Funayama, Tomoo; Shirai, Katsuyuki*; Kato, Hiroyuki*; Sakashita, Tetsuya; Kobayashi, Yasuhiko; Nakano, Takashi*
Journal of Radiation Research, 53(1), p.87 - 92, 2012/02
Times Cited Count：8 Percentile：42.81(Biology)Kaminuma, Takuya*; Suzuki, Yoshiyuki*; Shirai, Katsuyuki*; Mizui, Toshiyuki*; Noda, Shinei*; Yoshida, Yukari*; Funayama, Tomoo; Takahashi, Takeo*; Kobayashi, Yasuhiko; Shirao, Tomoaki*; et al.
Journal of Radiation Research, 51(6), p.627 - 631, 2010/11
Times Cited Count：9 Percentile：34.57(Biology)Tatekawa, Takayuki; Nakajima, Kohei*; Teshima, Naoya; Kim, G.; Suzuki, Yoshio; Takemiya, Hiroshi; Hayashi, Nobuhiko; Iba, Katsuyuki*
Proceedings of 3rd International Joint Conference on Computational Sciences and Optimization (CSO 2010), p.322 - 326, 2010/05
Totsuka, Toshiyuki; Suzuki, Yoshio; Sakata, Shinya; Oshima, Takayuki; Iba, Katsuyuki*
Fusion Engineering and Design, 83(2-3), p.287 - 290, 2008/04
Times Cited Count：1 Percentile：10.21(Nuclear Science & Technology)no abstracts in English
