ACHIEVEMENTS-PAPER | Udagawa Group

原著論文

■　2024年


*	Riku Ogasahara, Miyu Mae, Yuki Itabashi, Kei Ohkubo, Keisuke Matsuura, Hyoga Shimizu, Kazuo Ban, Taro Udagawa, Hiroyoshi Fujioka, Mako Kamiya, Shuji Akai, Yoshinari Sawama*
	TBA
*	Riku Ogasahara, Miyu Mae, Keisuke Matsuura, Sota Yoshimura, Takayoshi Ishimoto, Taro Udagawa, Kazuo Harada, Hiroyoshi Fujioka, Mako Kamiya, Rio Asada, Hiromasa Uchiyama, Yuichi Tozuka, Shuji Akai, Yoshinari Sawama*
	TBA

79	Taro Udagawa, Yusuke Kanematsu, Takayoshi Ishimoto, Masanori Tachikawa
	accepted for publication in Journal of Computational Chemistry
	Comprehensive analysis of deuterium isotope effects on ionic H₃O^+…π interactions using multi-component quantum mechanics methods

78	Kotomi Nishikawa, Hikaru Tanaka, Kazuaki Kuwahata, Masanori Tachikawa, Taro Udagawa*
	Physical Chemistry Chemical Physics, 26, 24364-24369
	Nuclear quantum effects on the intramolecular hydrogen bonds in biuret and biguanide

77	Hikaru Tanaka, Kazuaki Kuwahata, Masanori Tachikawa, Taro Udagawa*
	Physical Chemistry Chemical Physics, 26, 19934-19939
	Nuclear quantum and H/D isotope effects on aromaticity: path integral molecular dynamics study

76	Taro Udagawa*, Haruya Shibata, Masanori Tachikawa
	Chemical Physics, 581, 112258
	Significant nuclear quantum effect of proton in the reaction of phenol and hydroxyl radical

75	Rina Takahashi, Taro Udagawa, Kei Hashimoto, Shoichi Kutsumizu, Yohei Miwa*
	Polymer Journal, 56, 699-704
	Effect of Mg²⁺ ratio on mechanical and self-healing properties of polyisoprene ionomer co-neutralized with Na⁺ and Mg²⁺

74	Taro Udagawa, Hikaru Tanaka, Kazuaki Kuwahata, Masanori Tachikawa
	The Journal of Physical Chemistry A, 128, 2103-2110
	Location of the shared proton in proton-bound dimer compound of hydrogen sulfate and formate: path integral molecular dynamics study

■　2023年


73	Takumi Kariya, Hayato Hasegawa, Taro Udagawa, Yusaku Inada, Kyoko Nishiyama, Mieko Tsuji, Tasuku Hirayama, Tatsuo Suzutani, Naoki Kato, Shingo Nagano, Hideko Nagasawa*
	RSC Advances, 13, 27828-27838
	Elucidation of the stereocontrol mechanisms of the chemical and biosynthetic intramolecular Diels-Alder cycloaddition for the formation of bioactive decalins
72	Yoshinari Sawama*, Hyoga Shimizu, Takaaki Aijima, Taro Udagawa, Shoko Kuwata, Tsuyoshi Yamada, Hironao Sajiki, Shuji Akai
	Chemical and Pharmaceutical Bulletin, 71, 782-786
	Oxidative functionalization of catechol derivatives substituted with electron-withdrawing groups

71	Yuki Kawase, Shoichi Kutsumizu*, Taro Udagawa, Yohei Miwa, Yasuhisa Yamamura, Kazuya Saito
	Physical Chemistry Chemical Physics, 25, 19891-19898
	Room-temperature Ia3d phase obtained for the binary mixture containing different sizes of siloxanyl terminals

70	Taro Udagawa*, Hinata Yabushita, Hikaru Tanaka, Kazuaki Kuwahata, Masanori Tachikawa
	Physical Chemistry Chemical Physics, 25, 15798-15806
	Nuclear quantum and H/D isotope effects on intramolecular hydrogen bond in curcumin

69	Mieko Tsuji, Haruno Taira, Taro Udagawa, Tatsuya Aoki, Tasuku Hirayama, Hideko Nagasawa
	Chemical Communications, 59, 6706-6709
	Synthesis and photochemical properties of caged peroxides for photocontrol of cellular oxidative stress

68	Tsuyoshi Asano, Taro Udagawa, Naoko Komura, Akihiro Imamura, Hideharu Ishida, Hiromune Ando, Hide-Nori Tanaka*
	Carbohydrate Research, 527, 108808
	Unprecedented neighboring group participation of C2 N-imidoxy functionalities for 1,2-trans-selective glycosylation

67	Hiroaki Hagiwara*, Tomoe Matsuyama, Taro Udagawa
	Crystal Growth & Design, 23, 1622-1632
	Solvent coligand-induced spin state variation in iron(II) complexes bearing pentadentate N₅ ligand towards the construction of an N₅O spin crossover center

66	Taro Udagawa*, Hikaru Tanaka, Tsuneo Hirano, Kazuaki Kuwahata, Masanori Tachikawa, Masaaki Baba, Umpei Nagashima
	The Journal of Physical Chemistry A, 127, 894-901
	Direct elucidation of the vibrationally averaged structure of benzene: a path integral molecular dynamics study

■　2022年


65	Rikuo Hayashi, Kaori Ando, Taro Udagawa, Masahiro Sai*
	Advanced Synthesis & Catalysis, 365, 826-833
	β-Functionalized and α,β-difunctionalized ketones from 1-arylallylic alcohols via dipotassio α,β-dianion intermediates
64	Yoshinari Sawama*, Shoko Kuwata, Miyu Mae, Taro Udagawa, Shuji Akai, Hironao Sajiki
	Chemical Communications, 58, 12935-12938
	Oxidative two-way regiocontrolled coupling of 3-methoxycarbonylcatechol and indoles to arylindoles

63	Kazumasa Funabiki*, Kengo Yamada, Yuta Arisawa, Arina Watanabe, Tomohiro Agou, Yasuhiro, Kubota, Toshiyasu Inuzuka, Yohei Miwa, Taro Udagawa, Shoichi Kutsumizu
	The Journal of Organic Chemistry, 87, 11751-11765
	Design, regioselective synthesis, and photophysical properties of perfluoronaphthalene-based donor–acceptor–donor fluorescent dyes

62	Yohei Miwa*, Taro Udagawa, Shoichi Kutsumizu
	Scientific Reports, 12, 12009
	Repulsive segregation of fluoroalkyl side chains turns a cohesive polymer into a mechanically tough, ultrafast self-healable, nonsticky elastomer
	※岐阜大学プレスリリース
	※PRWireプレスリリース

61	Yohei Miwa, Koki Hasegawa, Taro Udagawa, Yu Shinke, Shoichi Kutsumizu
	Physical Chemistry Chemical Physics, 24, 17042-17049
	Effect of alkali metal cations on network rearrangement in polyisoprene ionomers
	This paper is selected as a 2022 PCCP HOT article!

60	Taro Udagawa*, Amane Kinoshita, Kazuaki Kuwahata, Masanori Tachikawa
	Physical Chemistry Chemical Physics, 24, 17295-17302
	A path integral molecular dynamics study on the NH₄⁺ rotation in NH₄^+...XH₂ (X = Be or Mg) dihydrogen bond systems

59	Moeko Itoga, Masako Yamanishi, Taro Udagawa, Yoshiji Takemoto, Hiroshi Naka*
	Chemical Science, 13, 8744-8751
	Iridium-catalyzed α-selective deuteration of alcohols
	※岐阜大学プレスリリース
	※PRWireプレスリリース

58	Taro Udagawa*, Ikumi Hattori, Yusuke Kanematsu, Takayoshi Ishimoto, Masanori Tachikawa
	International Journal of Quantum Chemistry, 122, e26962
	Nuclear quantum effect and H/D isotope effect in excited state intramolecular proton transfer and electron-induced intramolecular proton transfer reactions in 8-hydroxyquinoline

57	Hikaru Tanaka, Kazuaki Kuwahata, Masanori Tachikawa, Taro Udagawa
	ACS Omega, 7, 14244-14251
	Low-barrier hydrogen bond in Fujikurin A-D: A computational study

56	Akari Kawajiri, Taro Udagawa, Mao Minoura, Toshiaki Murai*
	ChemistryOpen, 11, e202100294
	Stereoselective transesterification of P-chirogenic hydroxybinaphthyl phosphinates

55	Taro Udagawa, Kazuaki Kuwahata, Masanori Tachikawa
	Computational and Theoretical Chemistry, 1208, 113542
	Competitive nuclear quantum effect and H/D isotope effect on torsional motion of H₂O₂: an ab initio path integral molecular dynamics study

■　2021年


54	Shoichi Kutsumizu*, Akane Kawafuchi, Yasuhisa Yamamura, Taro Udagawa, Takashi Otaki, Masaki Masuda, Yohei Miwa, Kazuya Saito
	Chemstry - A European Journal, 27, 10293-10302
	Stabilization of bicontinuous cubic phase and its two-sided nature produced by use of siloxane tails and introduction of molecular nonsymmetry
53	Taro Udagawa, Rhys B. Murphy, Tamim A. Darwish, Masanori Tachikawa, Seiji Mori*
	Bulletin of the Chemical Society of Japan, 94, 1954-1962
	H/D isotope effects in keto-enol tautomerism of β-dicarbonyl compounds -Importance of nuclear quantum effects of hydrogen nuclei-

52	Nuttapon Yodsin, Hiroki Sakagami, Taro Udagawa, Takayoshi Ishimoto, Siriporn Jungsuttiwong, Masanori Tachikawa
	Molecular Catalysis, 504, 111486
	Metal-doped carbon nanocones as highly efficient catalysts for hydrogen storage: Nuclear quantum effect on hydrogen spillover mechanism

■　2020年


51	Haruki Funahashi, Masanori Tachikawa, Taro Udagawa*
	Organic Letters, 22, 9439-9443
	(This work is selected as a supplementary cover picture!)
	Determining if reaction selectivity can be controlled by the H/D isotope effect in CH^...O interactions
50	Yukari Ono, Masayuki Ninomiya, Daiki Kaneko, Amol D. Sonawane, Taro Udagawa, Kaori Tanaka, Atsuyoshi Nishina, Mamoru Koketsu*
	Bioorganic Chemistry, 104, 104245
	Design and synthesis of quinoxaline-1,3,4-oxadiazole hybrid derivatives as potent inhibitors of the anti-apoptotic Bcl-2 protein

49	Hiroaki Hagiwara*, Ryo Minoura, Taro Udagawa, Ko Mibu, Jun Okabayashi
	Inorganic Chemistry, 59, 9866-9880
	Alternative route triggering multistep spin crossover with hysteresis in an iron(II) family mediated by flexible anion ordering

48	Amol D. Sonawane, Atsushi Shimozuma, Taro Udagawa, Masayuki Ninomiya, Mamoru Koketsu*
	Organic & Biomolecular Chemistry, 18, 4063-4070
	Synthesis and photophysical properties of selenopheno[2,3-b]quinoxaline and selenopheno[2,3-b]pyrazine heteroacenes

47	Akane Kawafuchi, Shoichi Kutsumizu*, Yuki Kawase, Issei Tokiwa, Taro Udagawa, Yohei Miwa
	Physical Chemistry Chemical Physics, 22, 10132-10141
	Molecular design of anti-spindle-like molecules by use of siloxanyl terminals for a thermotropic bicontinuous cubic phase

46	Yusuke Ishida, Haruki Funahashi, Masanori Tachikawa, Taro Udagawa*
	Chemistry Letters, 49, 745-748
	Geometrical H/D isotope effect of blue-shifting dihydrogen-bonded clusters

45	Regina Akemi Iwaki, Taro Udagawa*
	Chemical Physics Letters, 745, 137271
	Effect of heteratoms on aromaticity analyzed by geometric, magnetic, and electronic criteria

44	Yohei Miwa*, Junosuke Kurachi, Yusuke Sugino, Taro Udagawa, Shoichi Kutsumizu
	Soft Matter, 16, 3384-3394
	(This work is selected as a cover picture!)
	Toward strong self-healing polyisoprene elastomers with dynamic ionic crosslinks

43	Masaaki Baba*, Ayumi Kanaoka, Akiko Nishiyama, Masatoshi Misono, Takayoshi Ishimoto, Taro Udagawa
	Chinese Journal of Chemical Physics, 33, 8-12
	Large amplitude motion in 9-methylanthracene: High-resolution spectroscopy and Ab initio theoretical calculation

■　2019年


42	Natsumi Suematsu, Masayuki Ninomiya, Hodaka Sugiyama, Taro Udagawa, Kaori Tanaka, Mamoru Koketsu*
	Bioorganic & Medicinal Chemistry Letters, 29, 2243-2247
	Synthesis of carbazoloquinone derivatives and their antileukemic activity via modulating cellular reactive oxygen species
41	Tomoe Matsuyama, Keishi Nakata, Hiroaki Hagiwara*, Taro Udagawa
	Crystals, 9, 276
	Iron(II) spin crossover complex with the 1,2,3-triazole-containing linear pentadentate Schiff-base ligand and the MeCN monodentate ligand

40	Junko Fujimoto, Sari Hayashi, Hideyuki Kainuma, Kazuhiro Manseki, Taro Udagawa, Hidekazu Miyaji*
	Chemistry - An Asian Journal, 14, 2567-2572
	(This work is selected as a cover picture!)
	Supramolecular light-harvesting antennas of metal-coordinated bis(8-hydroxyquinoline)-substituted porphyrin networks

39	Naoko Komura, Keiichi Kato, Taro Udagawa, Sachi Asano, Hide-Nori Tanaka, Akihiro Imamura, Hideharu Ishida, Makoto Kiso, Hiromune Ando*
	Science, 364, 677-680
	Constrained sialic acid donors enable selective synthesis of α-glycosides
	※岐阜大学プレスリリース

38	Yohei Miwa*, Kenjiro Taira, Junosuke Kurachi, Taro Udagawa, Shoichi Kutsumizu
	Nature Communications, 10, 1828
	A gas-plastic elastomer that quickly self-heals damage with the aid of CO₂ gas
	※岐阜大学プレスリリース

37	Hideya Sugimoto, Masanori Tachikawa, Taro Udagawa*
	International Journal of Quantum Chemistry, 119, e25895
	(This work is selected as a cover picture!)
	Multicomponent QM study on the reaction of HOSO + NO₂ with H₂O: Nuclear quantum effect on structure and reaction energy profile

36	Rina Ishibashi, Masanori Tachikawa, Taro Udagawa*
	Bulletin of the Chemical Society of Japan, 92, 592-599
	Theoretical study on hydrogen-tritium exchange reactions between several organic and HTO molecules: A multicomponent DFT study

■　2018年


35	Amol D. Sonawane, Dinesh R. Garud, Taro Udagawa, Yasuhiro Kubota, Mamoru Koketsu*
	New Journal of Chemistry, 42, 15315-15324
	Synthesis of thieno[2,3-c]acridine and furo[2,3-c]acridine derivatives via iodocyclization reaction, fluorescence properties and DFT mechanistic study
34	Keita Sugiura, Masanori Tachikawa, Taro Udagawa*
	RSC Advances, 8, 17191-17201
	Nuclear quantum effect and H/D isotope effect on Cl• + (H₂O)_n → HCl + OH•(H₂O)_n-1 (n = 1-3) reactions

33	Fumitoshi Shibahara*, Masafumi Suzuki, Saki Kubota, Tomoki Fukunaga, Taro Udagawa, Toshiaki Murai
	The Journal of Organic Chemistry, 83, 3078-3089 (Featured Article)
	Selenolactams as synthetic intermediates for the synthesis of polycyclic amines via seleno-Claisen rearrangements

32	Shoichi Kutsumizu*, Yutaro Yamada, Tadashi Sugimoto, Nina Yamada, Taro Udagawa, Yohei Miwa
	Physical Chemistry Chemical Physics, 20, 7953-7961
	Systematic exploitation of thermotropic bicontinuous cubic phase families from 1,2-bis(aryloyl)hydrazine-based molecules

31	Taro Udagawa*, Masanori Tachikawa
	RSC Advances, 8, 3878-3888
	Reaction mechanism of hydrogen-tritium exchange reactions between several organic and HTO molecules: A role of the second HTO

30	Amol D. Sonawane, Dinesh R. Garud, Taro Udagawa, Mamoru Koketsu*
	Organic & Biomolecular Chemistry, 16, 245-255
	Synthesis of thieno[2,3–b]quinoline and selenopheno[2,3–b]quinoline derivatives via iodocyclization reaction and a DFT mechanistic study

■　2017年


29	Hiroaki Hagiwara*, Takuya Masuda, Takuya Ohno, Mika Suzuki, Taro Udagawa, Kei-ichiro Murai
	Crystal Growth & Design, 17, 6006-6019
	Neutral molecular iron(II) complexes showing tunable bistability at above, below and just room temperature by crystal engineering approach: Ligand mobility into 3D flexible supramolecular network
28	Nahoko Yagami, Hideki Tamai, Taro Udagawa, Akiharu Ueki, Miku Konishi, Akihiro Imamura, Hideharu Ishida, Makoto Kiso, Hiromune Ando
	European Journal of Organic Chemistry, 2017, 4778-4785
	A 1,2-trans-selective glycosyl donor bearing cyclic protection at the C2 and C3 hydroxyl groups

27	Taro Udagawa, Keita Sugiura, Kimichi Suzuki, Masanori Tachikawa
	RSC Advances, 7, 9328-9337
	Unusual H/D isotope effect in isomerization and keto-enol tautomerism reactions of pyruvic acid: Nuclear quantum effect restricts some rotational isomerization reactions

■　2016年


26	Taro Udagawa*, Masanori Tachikawa
	The Journal of Chemical Physics, 145, 164310
	Nuclear quantum effect and H/D isotope effect on F + (H₂O)_n → FH + (H₂O)_n-1OH (n = 1-3) reactions
25	Akihiro Imamura, Naomi Matsuzawa, Shizuo Sakai, Taro Udagawa, Shinya Nakashima, Hiromune Ando, Hideharu Ishida, Makoto Kiso
	The Journal of Organic Chemistry, 81, 9086-9104
	The origin of high stereoselectivity in the di-tert-butylsiylene-directed α-galactosylation

J1	宇田川太郎*, 常田貴夫, 立川仁典
	Journal of Computer Chemistry, Japan, 15, 143-147
	多成分密度汎関数理論のための電子-核相関汎関数の開発

24	Naoaki Kiriyama, Masahiro Ebihara, Taro Udagawa, Hidekazu Miyaji*
	RSC Advances, 6, 19794-19796
	Self-organization of dipyridylcalix[4]pyrrole into the supramolecular cage for dicarboxylates

23	Marina Hashimoto, Takayoshi Ishimoto, Masanori Tachikawa, Taro Udagawa
	International Journal of Quantum Chemistry, 116, 961-970
	(This work is selected as a cover picture!)
	Analysis of exponent values of Gaussian-type functions on quantum protons and deuterons in charged or polarized systems

■　2015年


22	Taro Udagawa*
	Chemical Physics Letters, 637, 115-119
	Theoretical analysis on the aromaticity of uracil: Important electronic configurations and solvent effect on the aromaticity
21	Taro Udagawa, Kimichi Suzuki, Masanori Tachikawa
	ChemPhysChem, 16, 3156-3160
	Multicomponent molecular orbital-climbing image-nudged elastic band method to analyze chemical reactions including nuclear quantum effect

20	Taro Udagawa, Masanori Tachikawa
	Journal of Computational Chemistry, 36, 1647-1654
	H/D isotope effect on charge-inverted hydrogen-bonded systems: Systematic classification of three different types in H₃XH^...YH₃ (X = C, Si, or Ge, and Y = B, Al, or Ga) with multicomponent calculation

19	Taro Udagawa, Masanori Tachikawa
	Theoretical Chemistry Accounts, 134, 24
	Why does deuterium substitution lead to the contraction of X^...π distance? Origin of the reverse Ubbelohde effect in XH^...π interaction

■　2014年


18	Taro Udagawa*, Takayoshi Ishimoto, Masanori Tachikawa
	Chemical Physics, 441, 101-108
	H/D isotope effect on structures, binding energies, and basis set superposition errors in F^-(H₂O)_n (n = 1-3) clusters
17	Taro Udagawa, Takao Tsuneda, Masanori Tachikawa*
	Physical Review A, 89, 052519
	Electron-nucleus correlation functional for multicomponent density-functional theory

16	Yohei Miwa*, Taro Udagawa, Osamu Urakawa, Shogo Nobukawa, Shoichi Kutsumizu
	ACS Macro Letters, 3, 126-129
	Rapid stretching vibration at the polymer end

15	Taro Udagawa*, Masanori Tachikawa
	Journal of Computational Chemistry, 35, 271-274
	(This work is selected as a cover picture!)
	Why is N^...Be distance of NH₃H^+...DBeH shorter than that of NH₃D^+...HBeH? paradoxical geometrical isotope effects for partially isotope-substituted dihydrogen-bonded isotopomers

■　2013年


14	Taro Udagawa, Takayoshi Ishimoto, Masanori Tachikawa*
	Molecules, 18, 5209-5220
	Theoretical study of H/D isotope effects on nuclear magnetic shieldings using an ab initio multi-component molecular orbital method
13	Shogo Sakai*, Taro Udagawa, Shohei Kato, Keita Nakada
	Journal of Physical Organic Chemistry, 26, 517-522
	Theoreitcal studies on [2+2+2] reaction mechanisms of three ethynes. More accurate estimation of activation energy

■　2011年

12	Taro Udagawa, Shogo Sakai*
	Journal of Computational Chemistry, 32, 2902-2908
	Ab initio molecular dynamics of protonated water clusters by integrated multicenter molecular-orbital method

■　2010年


11	Tomoyuki Yamada, Taro Udagawa, Shogo Sakai*
	Physical Chemistry Chemical Physics, 12, 3799-3805
	Driving force of metallo (Mg-H and Mg-Cl)-ene reaction mechanisms
10	Masato Kaneko, Taro Udagawa, Masanori Tachikawa*
	Journal of Computer Chemistry, Japan, 9, 21-28
	Geometric isotope effect on low barrier hydrogen-bonding systems of acetic acid dimer, formic acid dimer, and their anionic clusters by using the multi-component molecular orbital method

■　2009年


9	Shogo Sakai*, Taro Udagawa, Yuki Kita
	The Journal of Physical Chemistry A, 113, 13964-13971
	Theoretical studies on the structures and the aromaticity for condensed cyclobutadienoids series: The combination of Kekule structures
8	Yukiumi Kita, Taro Udagawa, Masanori Tachikawa*
	Chemistry Letters, 38, 1156-1157
	Nuclear quantum effect on molecular magnetic properties for low barrier hydrogen-bonded systems based on multicomponent density functional theory

7	Ling Lin, Yuki Kita, Taro Udagawa, Shogo Sakai, Minh Tho Nguyen
	Chemical Physics Letters, 476, 236-239
	Electronic structure of the mixed aluminum and sodium cluster Al₂Na

6	Taro Udagawa, Masanori Tachikawa*
	Journal of Molecular Structure: THEOCHEM, 912, 63-66
	Theoretical analysis of H/D geometric isotope effect on adenine-thymine-base pair using multi-component molecular orbital method

5	Masahito Tada, Takehiro Nagasima, Taro Udagawa, Masanori Tachikawa, Hideaki Sugawara*
	Journal of Molecular Structure: THEOCHEM, 897, 149-153
	Ab initio fragment molecular orbital (FMO) analysis of the structure of the phosphoinositide-binding peptide from gelsolin

■　2007年

4	Yasuaki Itou, Seiji Mori*, Taro Udagawa, Masanori Tachikawa, Takayoshi Ishimoto, Umpei Nagashima
	The Journal of Physical Chemistry A, 111, 261-267
	Quantum treatment of hydrogen nuclei in primary kinetic isotope effects in a thermal [1,5]-sigmatropic hydrogen (or deuterium) shift from (Z)-1,3-pentadiene

■　2006年


3	Taro Udagawa, Masanori Tachikawa*
	The Journal of Chemical Physics, 125, 244105
	H/D isotope effect on porphine and porphycene molecules with multicomponent hybrid density functional theory
2	Taro Udagawa, Takayoshi Ishimoto, Hiroaki Tokiwa, Masanori Tachikawa, Umpei Nagashima
	The Journal of Physical Chemistry A, 110, 7279-7285
	Geometric isotope effect of various intermolecular and intramolecular C-H^...O hydrogen bonds, using the multicomponent molecular orbital method

■　2004年

1	Taro Udagawa, Takayoshi Ishimoto, Hiroaki Tokiwa, Masanori Tachikawa, Umpei Nagashima*
	Chemical Physics Letters, 389, 236-240
	The geometrical isotope effect of C-H^...O type hydrogen bonds revealed by multi-component molecular orbital calculation

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