論文
公開件数:97件
No. 掲載種別 単著・共著区分 タイトル 著者 誌名 出版者 巻号頁 出版日 ISSN DOI URL 概要
1 研究論文(学術雑誌)
共著
Quantitative assessment of rPM6 for fluorine- and chlorine-containing metal complexes: Comparison with experimental, first-principles and other semiempirical results
Toru Saito, Manami Fujiwara, Yu Takano
Molecules
MDPI
23/ 12, 3332-
2018/12/15

10.3390/molecules23123332
URL

2 研究論文(学術雑誌)
共著
Zn2+-Binding to the Voltage-Gated Proton Channel Hv1/VSOP
Masayo Iwaki, Kohei Takeshita, Hiroko X. Kondo, Kengo Kinoshita, Yasushi Okamura, Yu Takano, Atsushi Nakagawa, Hideki Kandori
Journal of Physical Chemistry B
American Chemical Society
122/ 39, 9076-9080
2018/10/04

10.1021/acs.jpcb.8b04890
URL

3 研究論文(学術雑誌)
共著
Transition state search using rPM6: iron- and manganese-catalyzed oxidation reactions as a test case
Toru Saito, Yu Takano
Bulletin of the Chemical Society of Japan
Chemical Society of Japan
91/ 9, 1377-1389
2018/09/27

10.1246/bcsj.20180119
URL

4 研究論文(学術雑誌)
共著
Statistical and quantum-chemical analysis of heme porphyrin distortion effect in heme proteins: differences between oxidoreductases and oxygen carrier proteins
Yusuke Kanematsu, Hiroko X. Kondo, Yasuhiro Imada, Yu Takano
Chemical Physics Letters
Elsevier
710, 108-112
2018/09/05

10.1016/j.cplett.2018.08.071
URL

5 研究論文(学術雑誌)
共著
Computational study on atomic structures, electronic properties, and chemical reactions at surfaces and interfaces and in biomaterials
Yu Takano, Nobuhiko Kobayashi, Yoshitada Morikawa
Journal of the physical society of Japan
The physical society of Japan
87, 061013-
2018/05/30

10.7566/JPSJ.87.061013
URL

6 研究論文(学術雑誌)
共著
rPM6 parameters for phosphorus and sulfur containing open-shell molecules
Toru Saito, Yu Takano
Molecular Physics
Taylor & Francis
116/ 5-6, 602-610
2018/02/21

10.1080/00268976.2017.1377849
URL

7 研究論文(学術雑誌)
共著
Density functional study of porphyrin distortion effects on redox potential of heme
Yasuhiro Imada, Haruki Nakamura, Yu Takano
Journal of Computational Chemistry
Wiley
39/ 3, 139-142
2017/12/07

10.1002/jcc.25058
URL

8 研究論文(学術雑誌)
共著
Capturing an initial intermediate during enzymatic reaction of P450nor using time-resolved XFEL crystallography and caged-substrate
Takehiko Tosha, Takashi Nomura, Takuma Nishida, Naoya Saeki, Kouta Okubayashi, Raika Yamagiwa, Michihiro Sugahara, Takanori Nakane, Keitaro Yamashita, Kunio Hirata, Go Ueno, Tetsunari Kimura, Tamao Hisano, Kazumasa Muramoto, Hitomi Sawai, Hanae Takeda, Eiichi Mizohata, Ayumi Yamashita, Yusuke Kanematsu, Yu Takano, Eriko Nango, Rie Tanaka, Osamu Nureki, Osami Shoji, Yuka Ikemoto, Hironori Murakami, Shigeki Owada, Kensuke Tono, Makina Yabashi, Masaki Yamamoto, Hideo Ago, So Iwata, Hiroshi Sugimoto, Yoshitsugu Shiro, Minoru Kubo
Nature Communications
Springer Nature
8, 1585-
2017/11/17

10.1038/s41467-017-01702-1
URL

9 研究論文(学術雑誌)
共著
Assessment of semi-empirical molecular orbital calculations for describing magnetic interactions
Toru Saito, Yasutaka Kitagawa, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura, Yu Takano
Polyhedron
Elsevier
136, 52-57
2017/10/24

10.1016/j.poly.2017.02.029
URL

10 研究論文(学術雑誌)
共著
rPM6 parameters for manganese and application to transition state search for oxidation reactions of cyclohexene by manganese(IV)-oxo species
Toru Saito, Yu Takano
Chemistry Letters
Chemical Society of Japan
46/ 10, 1567-1569
2017/09/02

10.1246/cl.170687
URL

11 研究論文(学術雑誌)
共著
UNO DMRG CASCI calculations of effective exchange integrals for m-phenylene-bis-methylene spin clusters
Takashi Kawakami, Shinsuke Sano, Toru Saito, Sandeep Sharma, Mitsuo Shoji, Satoru Yamada, Yu Takano, Shusuke Yamanaka, Mitsutaka Okumura, Takahito Nakajima, Kizashi Yamaguchi
Molecular Physics
Taylor & Francis
115/ 17-18, 2154-2167
2017/08/30

10.1080/00268976.2017.1301586
URL

12 研究論文(学術雑誌)
共著
Recycling of biodiesel fuel wastewater for use as a liquid fertilizer for hydroponics
Jiro Kohda, Yasuhisa Nakano, Akimitsu Kugimiya, Yu Takano, Takuo Yano
Journal of Material Cycles and Waste Management
Springer
19/ 3, 999-1007
2017/07/01
1438-4957
10.1007/s10163-016-0545-5
URL

13 研究論文(学術雑誌)
共著
Common folding processes of mini-proteins: Partial formations of secondary structures initiate the immediate protein folding
Ryuhei Harada, Yu Takano, Yasuteru Shigeta
Journal of Computational Chemistry
Wiley
38/ 11, 790-797
2017/03/03

10.1002/jcc.24748
URL

14 研究論文(学術雑誌)
共著
Applicability of density functional tight binding method with dispersion correction to investigate the adsorption of porhyrin/porphycene metal complexes on graphene
Yusuke Kanematsu, Kazutoshi Gohara, Hiroko Yamada, Yu Takano
Chemistry Letters
Chemical Society of Japan
46/ 1, 51-52
2016/12/02

10.1246/cl.160887
URL

15 研究論文(学術雑誌)
共著
Reparameterization of PM6 applied to organic diradical molecules
Tohru Saito, Yasutaka Kitagawa, Yu Takano
Journal of Physical Chemistry A
American Chemical Society
120/ 43, 8750-8760
2016/11/03

10.1021/acs.jpca.6b08530
URL

16 研究論文(学術雑誌)
共著
Inverse Ubbelohde effect in the short hydrogen bond of Photosystem II: Relation between H/D isotope effect and symmetry in potential energy profile
Yusuke Kanematsu, Masanori Tachikawa, Yu Takano
Journal of Computational Chemistry
Wiley
37/ 23, 2140-2145
2016/07/26

10.1002/jcc.24438
URL

17 研究論文(学術雑誌)
共著
Elastic properties of dynein motor domain obtained from all-atom molecular dynamics simulations
Narutoshi Kamiya, Tadaaki Mashimo, Yu Takano, Takahide Kon, Genji Kurisu, Haruki Nakamura
Protein Engineering, Design & Selection
Oxford Journals
29/ 8, 317-326
2016/06/26

10.1093/protein/gzw022
URL

18 研究論文(学術雑誌)
共著
TaBoo SeArch (TBSA) algorithm with a modified inverse histogram for reproducing biologically relevant rare-events of proteins
Ryuhei Harada, Yu Takano, Yasuteru Shigeta
Journal of Chemical Theory and Computation
American Chemical Society
12/ 5, 2436-2445
2016/05/10

10.1021/acs.jctc.6b00082
URL

19 研究論文(学術雑誌)
共著
Development of massive multi-level molecular dynamics simulation program, Platypus (PLATform for dYnamic Protein Unified Simulation), for the elucidation of protein functions
Yu Takano, Kazuto Nakata, Yasushige Yonezawa, Haruki Nakamura
Journal of Computational Chemistry
Wiley
37/ 12, 1125-1132
2016/05/05

10.1002/jcc.24318
URL

20 研究論文(学術雑誌)
共著
Direct interaction between the voltage-sensors produces coorperative sustained deactivation in voltage-gated H+ channel dimers
Hiroko Okuda, Yasushige Yonezawa, Yu Takano, Yasushi Okumura, Yuichiro Fujiwara
Journal of Biological Chemistry
The American Society for Biochemistry and Molecular Biology
291/ 11, 5935-5947
2016/03/11

10.1074/jbc.M115.666834
URL

21 研究論文(学術雑誌)
共著
Density functional study of molecular interactions in secondary structures of proteins
Yu Takano, Ayumi Kusaka, Haruki Nakamura
Biophysics and Physicobiology
Biophysical Society of Japan
13, 27-35
2016/02/13

10.2142/biophysico.13.0_27
URL

22 研究論文(学術雑誌)
共著
Efficient conformational sampling of proteins based on a multi-dimensional inverse histogram: An application to folding of chignolin in explicit solvent
Ryuhei Harada, Yu Takano, Yasuteru Shigeta
Chemical Physics Letters
Elsevier
630, 68-75
2015/06/16

10.1016/j.cplett.2015.04.039
URL

23 研究論文(学術雑誌)
共著
Enhanced conformational sampling method for proteins based on the TaBoo SeArch (TBSA) algorithm: Application to the folding of a mini-protein, chignolin
Ryuhei Harada, Yu Takano, Yasuteru Shigeta
Journal of Computational Chemistry
Wiley
36/ 10, 763-772
2015/04/15

10.1002/jcc.23854
URL

24 研究論文(学術雑誌)
共著
Protein folding pathways extracted by OFLOOD: Outlier FLOODing method
Ryuhei Harada, Tomotake Nakamura, Yu Takano, Yasuteru Shigeta
Journal of Computational Chemistry
Wiley
36/ 2, 97-102
2015/01/15

10.1002/jcc.23773
URL

25 研究論文(学術雑誌)
共著
NMR characterization of the interaction of the endonuclease domain of MutL with divalent metal ions and ATP
Ryota Mizushima, Ju Yaen Kim, Isao Suetake, Hiroaki Tanaka, Tomoyo Takai, Narutoshi Kamiya, Yu Takano, Yuichi Mishima, Shoji Tajima, Yuji Goto, Kenji Fukui, Young-Ho Lee
PLos One
PLOS
9, e98554-
2014/06/05

10.1371/journal.pone.0098554
URL

26 研究論文(学術雑誌)
共著
Mg2+-dependent interactions of ATP with the cystathionine-β-synthase (CBS) domains of a magnesium transporter
Yusuke Hirata, Yosuke Funato, Yu Takano, Hiroaki Miki
Journal of Biological Chemistry
The American Society for Biochemistry and Molecular Biology
289/ 21, 14731-14739
2014/05/23

10.1074/jbc.M114.551176
URL

27 研究論文(学術雑誌)
共著
H2O2-dependent substrate oxidation by an engineered diiron site in a bacterial hemerythrin
Yasunori Okamoto, Akira Onoda, Hiroshi Sugimoto, Yu Takano, Shun Hirota, Donald Kurtz, Yoshitsugu Shiro, Takashi Hayashi
Chemical Communications
Royal Society of Chemistry
50/ 26, 3421-3423
2014/04/04

10.1039/C3CC48108E
URL

28 研究論文(学術雑誌)
共著
Fluctuation Flooding Method (FFM) for accelerating conformational transitions on proteins
Ryuhei Harada, Yu Takano, Yasuteru Shigeta
Journal of Chemical Physics
American Institute of Physics
140/ 12, 125103-
2014/03/28

10.1063/1.4869594
URL

29 研究論文(学術雑誌)
共著
Density functional study of the phosphate diester hydrolysis of RNA in RNA/DNA hybrid by RNase H
Makoto Kita, Haruki Nakamura, Yu Takano
Molecular Physics
Taylor & Francis
112/ 3-4, 355-364
2014/02/01

10.1080/00268976.2013.820854
URL

30 研究論文(学術雑誌)
共著
Molecular dynamics simulations accelerated by GPU for biological macromolecules with a non-Ewald scheme for electrostatic interactions
Tadaaki Mashimo, Yoshifumi Fukunishi, Narutoshi Kamiya, Yu Takano, Ikuo Fukuda, Haruki Nakamura
Journal of Chemical Theory and Computation
American Chemical Society
9/ 12, 5599-5609
2013/12/10

10.1021/ct400342e
URL

31 研究論文(学術雑誌)
共著
Crystal structure, exogenous ligand binding and redox properties of an engineered diiron active site in a bacterial hemerythrin
Yasunori Okamoto, Akira Onoda, Hiroshi Sugimoto, Yu Takano, Shun Hirota, Donald Kurtz, Yoshitsugu Shiro, Takashi Hayashi
Inorganic Chemistry
American Chemical Society
52/ 22, 13014-13020
2013/11/18

10.1021/ic401632x
URL

32 研究論文(学術雑誌)
共著
Evaluations of the conformational search accuracy of CAMDAS using experimental three-dimensional structures of protein-ligand complexes
Akifumi Oda, Noriyuki Yamaotsu, Shuichi Hirono, Yu Takano, Shuichi Fukuyoshi, Ryoichi Nakagaki, Ohgi Takahashi
Journal of Physics: Conference Series
IOP Publishing Ltd.
454, 012028-
2013/08/12

10.1088/1742-6596/454/1/012028
URL

33 研究論文(学術雑誌)
共著
Quantum chemical study of conformational preferences in intermediates and transition states of the hydrolysis of dimethyl phosphate
Yu Takano, Makoto Kita, Haruki Nakamura
Journal of Physics: Conference Series
IOP Publishing Ltd.
454, 012058-
2013/08/12

10.1088/1742-6596/454/1/012058
URL

34 研究論文(学術雑誌)
共著
Theoretical studies of effect of protein environment on electronic structures and chemical indices of the active site of oxygenated and deoxygenated hemerythrin
Yu Takano, Kizashi Yamaguchi, Haruki Nakamura
International Journal of Quantum Chemistry
Wiley
113/ 4, 497-503
2013/02/13

10.1002/qua.24107
URL

35 研究論文(学術雑誌)
共著
Density functional studies of the structural variety of the Cu2S2 core of the CuA site
Yu Takano, Orio Okuyama, Yasuteru Shigeta, Haruki Nakamura
International Journal of Quantum Chemistry
Wiley
112/ 24, 3756-3762
2012/12/15

10.1002/qua.24214
URL

36 研究論文(学術雑誌)
共著
Creation of a binuclear purple copper site within a de novo coiled-coil protein
Daigo Shiga, Yasuhiro Funahashi, Hideki Masuda, Akihiro Kikuchi, Masanori Noda, Susumu Uchiyama, Kiichi Fukui, Kenji Kanaori, Kunihiko Tajima, Yu Takano, Haruki Nakamura, Misato Kamei, Toshiki Tanaka
Biochemistry
American Chemical Society
51/ 40, 7901-7907
2012/10/09

10.1021/bi3007884
URL

37 研究論文(学術雑誌)
共著
Coordination effects on the electronic structure of the CuA site of cytochrome c oxidase
Kenichi Koizumi, Yasuteru Shigeta, Orio Okuyama, Haruki Nakamura, Yu Takano
Chemical Physics Letters
Elsevier
531, 197-201
2012/04/02

10.1016/j.cplett.2012.02.032
URL

38 研究論文(学術雑誌)
共著
Electronic structures of the Cu2S2 core of the CuA site in cytochrome c oxidase and nitrous oxide reductase
Yu Takano, Yasuteru Shigeta, Kenichi Koizumi, Haruki Nakamura
International Journal of Quantum Chemistry
Wiley
112/ 1, 208-218
2012/01/01

10.1002/qua.23191
URL

39 研究論文(学術雑誌)
共著
Possible mechanisms of water splitting reaction based on proton and electron release pathways revealed for CaMn4O5 cluster of PSII refined to 1.9 Å X-ray resolution
Toru Saito, Shusuke Yamanaka, Keita Kanda, Hiroshi Isobe, Yu Takano, Yasuteru Shigeta, Yasufumi Umena, Keisuke Kawakami, Jian-Ren Shen, Nobuo Kamiya, Mitsutaka Okumura, Mitsuo Shoji, Yasunori Yoshioka, Kizashi Yamaguchi
International Journal of Quantum Chemistry
Wiley
112/ 1, 253-276
2012/01/01

10.1002/qua.23218
URL

40 研究論文(学術雑誌)
共著
Theory for trivial trajectory parallelization of multicanonical molecular dynamics and application to a polypeptide in water
Jinzen Ikebe, Koji Umezawa, Narutoshi Kamiya, Takanori Sugihara, Yasushige Yonezawa, Yu Takano, Haruki Nakamura, Junichi Higo
Journal of Computational Chemistry
Wiley
36/ 2, 97-102
2011/05/01

10.1002/jcc.21710
URL

41 研究論文(学術雑誌)
共著
Theoretical studies on electronic structure and magnetic properties of mixed-valence uteroferrin active site
Kenichi Koizumi, Mitsuo Shoji, Kizashi Yamaguchi, Haruki Nakamura
International Journal of Quantum Chemistry
Wiley
111/ 3, 702-710
2011/03/05

10.1002/qua.22394
URL

42 研究論文(学術雑誌)
共著
Electronic structures of a [4Fe-4S] cluster, [Fe4S4(SCH3)3(CH3COO)], in dark-operative protochlorophyllide oxidoreductase (DPOR)
Yu Takano, Yasushige Yonezawa, Yuichi Fujita, Genji Kurisu, Haruki Nakamura
Chemical Physics Letters
Elsevier
503/ 4-6, 296-300
2011/02/17

10.1016/j.cplett.2011.01.026
URL

43 研究論文(学術雑誌)
共著
Creation of a type 1 blue copper site within a de novo coiled-coil protein scaffold
Daigo Shiga, Daisuke Nakane, Tomohiko Inomata, Yasuhiro Funahashi, Hideki Masuda, Akihiro Kikuchi, Masayuki Oda, Masanori Noda, Susumu Uchiyama, Kiichi Fukui, Kenji Kanaori, Kunihiko Tajima, Yu Takano, Haruki Nakamura, Misato Kamei, Toshiki Tanaka
Journal of the American Chemical Society
American Chemical Society
132/ 51, 18191-18198
2010/12/29

10.1021/ja106263y
URL

44 研究論文(学術雑誌)
共著
Electronic structures of heme a of cytochrome c oxidase in the redox states. -Charge density migration to the propionate groups of heme a-
Yu Takano, Haruki Nakamura
Journal of Computational Chemistry
Wiley
31/ 5, 954-962
2010/04/15

10.1002/jcc.21379
URL

45 研究論文(学術雑誌)
共著
Density functional study of roles of porphyrin ring in electronic structures of heme
Yu Takano, Haruki Nakamura
International Journal of Quantum Chemistry
Wiley
109/ 15, 3583-3591
2009/12/01

10.1002/qua.22431
URL

46 研究論文(学術雑誌)
共著
The effect of the side chain length of Asp and Glu on coordination structure of Cu2+ in a de novo designed protein
Daigo Shiga, Daisuke Nakane, Tomohiko Inomata, Hideki Masuda, Masayuki Oda, Masanori Noda, Susumu Uchiyama, Kiichi Fukui, Yu Takano, Haruki Nakamura Toshihisa Mizuno, Toshiki Tanaka
Biopolymers
Wiley
91/ 11, 907-916
2009/11/01

10.1002/bip.21277
URL

47 研究論文(学術雑誌)
共著
Theoretical studies of the magnetic couplings and the chemical indices of the biomimetic models of oxyhemocyanin and oxytyrosinase
Yu Takano, Kenichi Koizumi, Haruki Nakamura
Inorganica Chim Acta
Elsevier
362/ 12, 4578-4584
2009/09/15

10.1016/j.ica.2009.04.012
URL

48 研究論文(学術雑誌)
共著
Membrane attachment facilitates ligand access to the active site in monoamine oxidase A
Rossen Apostolov, Yasushige Yonezawa, Daron M. Standley, Gota Kikugawa, Yu Takano, Haruki Nakamura
Biochemistry
American Chemical Society
48/ 25, 5864-5873
2009/06/30

10.1021/bi900493n
URL

49 研究論文(学術雑誌)
共著
Hybrid-DFT study on electronic structures of the active site of sweet potato purple acid phosphatase. -The origin of stronger antiferromagnetic couplings than other purple acid phosphatase-
Kenichi Koizumi, Kizashi Yamaguchi, Haruki Nakamura, Yu Takano
The Journal of Physical Chemistry A
American Chemical Society
113/ 17, 5099-5104
2009/04/30

10.1021/jp8090123
URL

50 研究論文(学術雑誌)
共著
Theoretical investigation of the electronic asymmetry of the special pair cation radical in the photosynthetic type-II reaction center
Hideki Yamasaki, Yu Takano, Haruki Nakamura
The Journal of Physical Chemistry B
American Chemical Society
112/ 44, 13923-13933
2008/11/06

10.1021/jp806309p
URL

51 研究論文(国際会議プロシーディングス)
共著
A theoretical approach to a novel pathway of proton translocation of cytochrome c oxidase
Yu Takano, Haruki Nakamura
AIP Conference Proceedings
American Institute of Physics
1046/ 1, 60-63
2008/09/17

10.1063/1.2997316
URL

52 研究論文(学術雑誌)
共著
Cyclopropanecarboxylic acid esters as potential prodrugs with enhanced hydrolytic stability
David M. Bender, Jeffrey Peterson, James R. McCarthy, Hakan Gunaydin, Yu Takano, K. N. Houk
Organic Letters
American Chemical Society
10/ 3, 509-511
2008/02/07

10.1021/ol702892e
URL

53 研究論文(学術雑誌)
共著
Theoretical studies on electronic structures and chemical indices of the active site in oxygenated and deoxygenated hemerythrin
Yu Takano, Hiroshi Isobe, Kizashi Yamaguchi
Bulletin of the Chemical Society of Japan
Chemical Society of Japan
81/ 1, 91-102
2008/01/10

10.1246/bcsj.81.91
URL

54 研究論文(学術雑誌)
共著
Theoretical analysis of the electronic asymmetry of the special pair in the photosynthetic reaction center: Effect of structural asymmetry and protein environment
Hideki Yamasaki, Haruki Nakamura, Yu Takano
Chemical Physics Letters
Elsevier
447/ 4-6, 324-329
2007/10/25

10.1016/j.cplett.2007.08.101
URL

55 研究論文(学術雑誌)
共著
Hybrid density functional study of ligand coordination effects on the magnetic couplings and the dioxygen binding of the models of hemocyanin
Yu Takano, Kizashi Yamaguchi
International Journal of Quantum Chemistry
Wiley
107/ 15, 3103-3119
2007/09/20

10.1002/qua.21479
URL

56 研究論文(学術雑誌)
共著
Theory of chemical bonds in metalloenzymes. IX. Theoretical study on the active site of the ribonucleotide reductase and the related species
Mitsuo Shoji, Hiroshi Isobe, Yu Takano, Yasutaka Kitagawa, Shusuke Yamanaka, Mitsutaka Okumura, Kizashi Yamaguchi
International Journal of Quantum Chemistry
Wiley
107/ 15, 3250-3265
2007/09/20

10.1002/qua.21469
URL

57 研究論文(学術雑誌)
共著
Theoretical study on the magnetic interactions of active site in hemerythrin
Mitsuo Shoji, Tomohiro Hamamoto, Kenichi Koizumi, Hiroshi Isobe, Yasutaka Kitagawa, Yu Takano, Shusuke Yamanaka, Mitsutake Okumura, Kizashi Yamaguchi
Polyhedron
Elsevier
24/ 16-17, 2701-2707
2006/11/17

10.1016/j.poly.2005.03.136
URL

58 研究論文(学術雑誌)
共著
Quantum mechanical study of the proton transfer via a peptide bond in the novel proton translocation pathway of cytochrome c oxidase
Hideki Yamasaki, Haruki Nakamura, Yu Takano
Chemical Physics Letters
Elsevier
431/ 1-3, 149-155
2006/10/19

10.1016/j.cplett.2006.08.138
URL

59 研究論文(学術雑誌)
共著
Mechanistic insights in charge-transfer-induced luminescence of 1,2-dioxetanones with a substituent of low oxidation potentials
Hiroshi Isobe, Yu Takano, Mitsutaka Okumura, Seiki Kuramitsu, Kizashi Yamaguchi
Journal of the American Chemical Society
American Chemical Society
127/ 24, 8667-8679
2005/06/22

10.1021/ja043295f
URL

60 研究論文(学術雑誌)
共著
Benchmarking the conductor-like polarizable continuum model (CPCM) for aqueous solvation free energies of neutral and ionic organic molecules
Yu Takano, K. N. Houk
Journal of Chemical Theory and Computation
American Chemical Society
1/ 1, 70-77
2005/01/01

10.1021/ct049977a
URL

61 研究論文(学術雑誌)
共著
Conformational preferences in the transition states and tetrahedral intermediates of transacylations. Relationships to enzyme-bound conformations of phosphonate inhibitors of lipases and esterases
Yu Takano, K. N. Houk
The Journal of Physical Chemistry A
American Chemical Society
108/ 52, 11740-11751
2004/12/30

10.1021/jp045889a
URL

62 研究論文(学術雑誌)
共著
Theoretical calculations of effective exchange integrals by spin projected and unprojected broken-symmetry methods. I. Cluster models of K2NiF4-type solids
Taku Onishi, Daisuke Yamaki, Kizashi Yamaguchi, Yu Takano
Journal of Chemical Physics
American Institute of Physics
118/ 21, 9747-9761
2003/06/01

10.1063/1.1567251
URL

63 研究論文(学術雑誌)
共著
Spin and pseudo spins in theoretical chemistry. A unified view for superposed and entangled quantum systems
Kizashi Yamaguchi, Masayoshi Nakano, Hidemi Nagao, Mitsutaka Okumura, Syusuke Yamanaka, Takashi Kawakami, Daisuke Yamaki, Masamichi Nishino, Yasuteru Shigeta, Yasutaka Kitagawa, Yu Takano, Masahiro Takahata, Ryo Takeda
Bulletin of the Korean Chemical Society
Korea Science
24/ 6, 864-880
2003/06/01

10.5012/bkcs.2003.24.6.864
URL

64 研究論文(学術雑誌)
共著
Theoretical studies on contributions of SOMO–SOMO and other couplings to the magnetic interaction in radical clusters
Ryo Takeda, Yu Takano, Yasutaka Kitagawa, Takashi Kawakami, Yoshifumi Yamashita, Fumitake Matsuoka, Kizashi Yamaguchi
Synthetic Metals
Elsevier
133-134, 593-595
2003/03/13

10.1016/S0379-6779(02)00356-9
URL

65 研究論文(学術雑誌)
共著
Systematic comparisons between broken-symmetry and symmetry-adapted approaches to transition states by chemical indices. A case study of the Diels–Alder reactions
Hiroshi Isobe, Yu Takano, Yasutaka Kitagawa, Takashi Kawakami, Syusuke Yamanaka, Kizashi Yamaguchi, K. N. Houk
The Journal of Physical Chemistry A
American Chemical Society
107/ 5, 682-694
2003/02/06

10.1021/jp021125o
URL

66 研究論文(国際会議プロシーディングス)
共著
Theoretical studies on magnetic interaction of M-π conjugated systems via pyrimidine coupler
Yu Takano, Hiroshi Isobe, Takashi Kawakami, Kizashi Yamaguchi
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals
Taylor & Francis
379/ 1, 531-536
2002

10.1080/713738679
URL

67 研究論文(国際会議プロシーディングス)
共著
Theoretical studies on electronic states of hole-doped copper oxides
Taku Onishi, Yu Takano, Daisuke Yamaki, Yasunori Yoshioka, Kizashi Yamaguchi
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals
Taylor & Francis
379/ 1, 507-512
2002

10.1080/713738645
URL

68 研究論文(国際会議プロシーディングス)
共著
Theoretical study on the magnetic interaction for manganese oxides
Taku Onishi, Yu Takano, Yasutaka Kitagawa, Yasunori Yoshioka, Kizashi Yamaguchi
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals
Taylor & Francis
376/ 1, 335-340
2002

10.1080/10587250210749
URL

69 研究論文(学術雑誌)
共著
Hybrid density functional theory studies on the magnetic interactions and weak covalent bonding for the phenalenyl radical dimeric pair
Yu Takano, Takeshi Taniguchi, Hiroshi Isobe, Takashi Kubo, Yasushi Morita, Kagetoshi Yaamoto, Kazuhiro Nakasuji, Takeji Takui, Kizashi Yamaguchi
Journal of the American Chemical Society
American Chemical Society
124/ 37, 11122-11130
2002/09/18

10.1021/ja0177197
URL

70 研究論文(学術雑誌)
共著
Analytical and ab initio studies of effective exchange interactions, polyradical charcter, unpaired electron density and information entropy in radical clusters (R)N: Allyl radical cluster (N = 2–10) and hydrogen radical cluster (N = 50)
Kizashi Yamaguchi, Takashi Kawakami, Yu Takano, Yasutaka Kitagawa, Yoshifumi Yamashita, Harunori Fujita
International Journal of Quantum Chemistry
Wiley
90/ 1, 370-385
2002/08/21

10.1002/qua.21469
URL

71 研究論文(学術雑誌)
共著
Theoretical investigation of magnetic parameters in two dimensional sheets of pure organic BEDT-TTF and BETS molecules by using ab initio MO and DFT methods
Takashi Kawakami, Takeshi Taniguchi, Yasutaka Kitagawa Yu Takano, Hidemi Nagao, Kizashi Yamaguchi
Molecular Physics
Taylor & Francis
100/ 16, 2641-2652
2002/08/01

10.1080/00268970210136366
URL

72 研究論文(学術雑誌)
共著
Extended Hartree–Fock (EHF) theory of chemical reactions VI. Hybrid DFT and post-Hartree–Fock approaches for concerted and non-concerted transition structures of the Diels–Alder reaction
Hiroshi Isobe, Yu Takano, Yasutaka Kitagawa, Takashi Kawakami, Syusuke Yamanaka, Kizashi Yamaguchi, K. N. Houk
Molecular Physics
Taylor & Francis
100/ 6, 717-727
2002/06/01

10.1080/00268970110092375
URL

73 研究論文(学術雑誌)
共著
Effective exchange integrals and chemical indices for a phenalenyl radical dimeric pair
Yu Takano, Takeshi Taniguchi, Hiroshi Isobe, Takashi Kubo, Yasushi Morita, Kagetoshi Yamamoto, Kazuhiro Nakasuji, Takeji Takui, Kizashi Yamaguchi
Chemical Physics Letters
Elsevier
358/ 1-2, 17-23
2002/05/24

10.1016/S0009-2614(02)00537-7
URL

74 学位論文(博士)
単著
Theoretical Studies on the Electronic Structures of d-p Conjugated Systems:
Molecule-based Magnets and Non-heme Oxygen Transport Proteins
Yu Takano



2002/03/25




75 研究論文(学術雑誌)
共著
Theoretical studies of magnetic interactions in Mn(II)(hfac)2{di(4-pyridyl)phenylcarbene} and Cu(II)(hfac)2{di(4-pyridyl)phenylcarbene}
Yu Takano, Yasutaka Kitagawa, Taku Onishi, Yasunori Yoshioka, Kizashi Yamaguchi, Hiizu Iwamura
Journal of the American Chemical Society
American Chemical Society
124/ 3, 450-461
2002/01/23

10.1021/ja015967x
URL

76 研究論文(学術雑誌)
共著
Theoretical study of the magnetic interaction for M–O–M type metal oxides. Comparison of broken-symmetry approaches
Taku Onishi, Yu Takano, Yasutaka Kitagawa, Takashi Kawakami, Yasunori Yoshioka, Kizashi Yamaguchi
Polyhedron
Elsevier
20/ 11-14, 1177-1184
2001/05/30

10.1016/S0277-5387(01)00591-5
URL

77 研究論文(学術雑誌)
共著
Theoretical studies on the magnetic and reversible dioxygen binding of the active site in hemocyanin
Yu Takano, Shigehiro Kubo, Taku Onishi, Hiroshi Isobe, Yasunori Yoshioka, Kizashi Yamaguchi
Chemical Physics Letters
Elsevier
335/ 5-6, 395-403
2001/03/02

10.1016/S0009-2614(01)00067-7
URL

78 研究論文(学術雑誌)
共著
EHF theory of chemical reactions V. The nature of manganese-oxygen bonds by hybrid density functional theory (DFT) and coupled-cluster (CC) methods
Hiroshi Isobe, Tomohisa Soda, Yasutaka Kitagawa, Yu Takano, Takashi Kawakami, Yasunori Yoshioka, Kizashi Yamaguchi
International Journal of Quantum Chemistry
Wiley
85/ 1, 34-43
2001/01/01

10.1002/qua.1099
URL

79 研究論文(国際会議プロシーディングス)
共著
Theoretical study on necessary conditions for reversible photoinduced magnetization: cobalt-iron cyanide system
Masamichi Nishino, Yasutaka Kitagawa, Taku Onishi, Tomohisa Soda, Yu Takano, Hidemi Nagao, Yasunori Yoshioka, Kizashi Yamaguchi
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals
Taylor & Francis
343/ 1, 151-156
2000

10.1080/10587250008023518
URL

80 研究論文(国際会議プロシーディングス)
共著
Theoretical studies of the antiferromagnetic model clusters for K2MX4 type solids
Taku Onishi, Tomohisa Soda, Yasutaka Kitagawa, Yu Takano, Daisuke Yamaki, Satoshi Takamizawa, Yasunori Yoshioka, Kizashi Yamaguchi
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals
Taylor & Francis
343/ 1, 133-138
2000

10.1080/10587250008023515
URL

81 研究論文(国際会議プロシーディングス)
共著
Theoretical studies on magnetic interaction of di-µ-oxo bridged manganese dimers
Tomohisa Soda, Yasutaka Kitagawa, Taku Onishi, Yu Takano, Yasunori Yoshioka, Kizashi Yamaguchi
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals
Taylor & Francis
343/ 1, 157-162
2000

10.1080/10587250008023519
URL

82 研究論文(国際会議プロシーディングス)
共著
Theoretical studies on magnetic interactions of dichromium tetraacetate by using hybrid density functional theory
Yasutaka Kitagawa, Tomohisa Soda, Taku Onishi, Yu Takano, Yasunori Yoshioka, Kizashi Yamaguchi
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals
Taylor & Francis
343/ 1, 145-150
2000

10.1080/10587250008023517
URL

83 研究論文(国際会議プロシーディングス)
共著
Theoretical studies on magnetic interaction of Mn-π conjugated systems
Yu Takano, Tomohisa Soda, Yasutaka Kitagawa, Taku Onishi, Yasunori Yoshioka, Kizashi Yamaguchi
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals
Taylor & Francis
342/ 1, 291-296
2000

10.1080/10587250008038280
URL

84 研究論文(学術雑誌)
共著
Density-functional study of intramolecular ferromagnetic interaction through m-phenylene coupling unit (II): Examination of functional dependency
Masaki Mitani, Daisuke Yamaki, Yu Takano, Yasutaka Kitagawa, Yasunori Yoshioka, Kizashi Yamaguchi
Journal of Chemical Physics
American Institute of Physics
113/ 23, 10486-10504
2000/12/15

10.1063/1.1290008
URL

85 研究論文(学術雑誌)
共著
Density functional and post–Hartree–Fock studies on effective exchange interaction of d-π-d conjugated systems involving m-phenylene type bridge
Yu Takano, T. Onishi, Y. Kitagawa, T. Soda, Yasunori Yoshioka, Kizashi Yamaguchi
International Journal of Quantum Chemistry
Wiley
80/ 4-5, 681-691
2000/10/20

10.1002/1097-461X(2000)80:4/5<681::AID-QUA17>3.0.CO;2-3
URL

86 研究論文(学術雑誌)
共著
Density functional study of intramolecular ferromagnetic interaction through m-phenylene coupling unit (I): UBLYP, UB3LYP, and UHF calculation
Masaki Mitani, Hiroki Mori, Yu Takano, Daisuke Yamaki, Yasunori Yoshioka, Kizashi Yamaguchi
Journal of Chemical Physics
American Institute of Physics
113/ 10, 4035-4051
2000/09/08

10.1063/1.1286418
URL

87 研究論文(学術雑誌)
共著
Ab initio computations of effective exchange integrals for H–H, H–He–H and Mn2O2 complex: comparison of broken-symmetry approaches
Tomohisa Soda, Yasutaka Kitagawa, Taku Onishi, Yu Takano, Yasuteru Shigeta, Hidemi Nagao, Yasunori Yoshioka, Kizashi Yamaguchi
Chemical Physics Letters
Elsevier
319/ 3-4, 223-230
2000/03/17

10.1016/S0009-2614(00)00166-4
URL

88 研究論文(国際会議プロシーディングス)
共著
Ab initio crystal orbital study of ferromagnetic interaction of spins in polymer comprising phenylenevinylene
Masaki Mitani, Yu Takano, Daisuke Yamaki, Yasunori Yoshioka, Kizashi Yamaguchi
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals
Taylor & Francis
335/ 1, 613-622
1999

10.1080/10587259908028902
URL

89 研究論文(学術雑誌)
共著
Experimental and theoretical studies on the selectivity of GGG triplets toward one-electron oxidation in B-form DNA
Yasunori Yoshioka, Yasutaka Kitagawa, Yu Takano, Kizashi Yamaguchi, Takashi Nakamura, Isao Saito
Journal of the American Chemical Society
American Chemical Society
121/ 39, 8712-8719
1999/09/29

10.1021/ja991032t
URL

90 研究論文(学術雑誌)
共著
Density functional study of intramolecular ferromagnetic interaction through m-phenylene coupling unit. III. Possibility of high-spin polymer
Masaki Mitani, Yu Takano, Yasunori Yoshioka, Kizashi Yamaguchi
Journal of Chemical Physics
American Institute of Physics
111/ 3, 1309-4051
1999/07/15

10.1063/1.479317
URL

91 研究論文(学術雑誌)
共著
Symmetry and broken symmetries in molecular orbital descriptions of unstable molecules II. Alignment, frustration and tunneling of spins in mesoscopic molecular magnets
Kizashi Yamaguchi, Syusuke Yamanaka, Masamichi Nishino, Yu Takano, Yasutaka Kitagawa, Hidemi Nagao, Yasunori Yoshioka
Theoretical Chemistry Accounts
Springer
102/ 1, 328-345
1999/06/01

10.1007/s002140050505
URL

92 研究論文(学術雑誌)
共著
Theoretical studies of the effective exchange interactions and photoinduced magnetism in manganese and copper di(4-pyridyl)carbene complexes
Yu Takano, Tomohisa Soda, Yasutaka Kitagawa, Yasunori Yoshioka, Kizashi Yamaguchi
Chemical Physics Letters
Elsevier
301/ 3-4, 309-316
1999/02/26

10.1016/S0009-2614(99)00014-7
URL

93 研究論文(学術雑誌)
共著
Theoretical studies of decomposition reactions of dioxetane, dioxetanone, and related species. CT induced luminescence mechanism revisited
Yu Takano, Tsunaki Tsunesada, Hiroshi Isobe, Yasunori Yoshioka, Kizashi Yamaguchi
Bulletin of the Chemical Society of Japan
Chemical Society of Japan
72/ 2, 213-225
1999/02/10

10.1246/bcsj.72.213
URL

94 研究論文(学術雑誌)
共著
Electronic structures of organometallic conjugated systems. Possibilities of molecular magnets, magnetic conductors and spin-mediated superconductors composed of metallocene units
Taka-aki Okamura, Yu Takano, Yasunori Yoshioka, Norikazu Ueyama, Akira Nakamura, Kizashi Yamaguchi
Journal of Organometallic Chemistry
Elsevier
569/ 1-2, 177-187
1998/10/30

10.1016/S0022-328X(98)00786-4
URL

95 研究論文(学術雑誌)
共著
Theoretical study of electronic structures of one-dimensional magnetic clusters composed of doublet lithium and copper atoms
Takashi Kawakami, Syusuke Yamanaka, Yu Takano, Yasunori Yoshioka, Kizashi Yamaguchi
Journal of Molecular Structure: THEOCHEM
Elsevier
28/ 1-2, 89-107
1998/09/28

10.1016/S0166-1280(98)00163-8
URL

96 研究論文(学術雑誌)
共著
Ab initio size-consistent calculations of effective exchange interactions in mesoscopic magnetic clusters composed of triplet methylenes and quartet nitrogen atoms
Takashi Kawakami, Syusuke Yamanaka, Yasunori Yoshioka, Kizashi Yamaguchi
Bulletin of the Chemical Society of Japan
Chemical Society of Japan
71/ 9, 2097-2108
1998/09/10

10.1246/bcsj.71.2097
URL

97 研究論文(学術雑誌)
共著
Hubbard and Heisenberg models for four-site four-electron systems. Group-theoretical interrelationships and applications to multinuclear transition-metal clusters
Yasunori Yoshioka, Shigehiro Kubo, Shinji Kiribayashi, Yu Takano, Kizashi Yamaguchi
Bulletin of the Chemical Society of Japan
Chemical Society of Japan
71/ 3, 573-588
1998/03/10

10.1246/bcsj.71.573
URL