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ORCIDShigeru Nagase
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2010 – 2019
- 2019
[j19]Yao-Xiao Zhao, Meng-Yang Li
, Yiming Xiong, Shirin Rahmani, Kun Yuan, Rui-Sheng Zhao, Masahiro Ehara, Shigeru Nagase, Xiang Zhao:
Pivotal Role of Nonmetal Atoms in the Stabilities, Geometries, Electronic Structures, and Isoelectronic Chemistry of Sc3X@C80 (X = C, N, and O). J. Comput. Chem. 40(31): 2730-2738 (2019)- 2017
- [j18]Kun Yuan, Rui-Sheng Zhao, Jia-Jia Zheng, Hong Zheng, Shigeru Nagase, Sheng-Dun Zhao, Yan-Zhi Liu, Xiang Zhao:
Van Der Waals heterogeneous layer-layer carbon nanostructures involving π···H-C-C-H···π···H-C-C-H stacking based on graphene and graphane sheets. J. Comput. Chem. 38(10): 730-739 (2017) - [j17]Jing-Shuang Dang, Weiwei Wang, Jia-Jia Zheng, Shigeru Nagase, Xiang Zhao:
Formation of Stone-Wales edge: Multistep reconstruction and growth mechanisms of zigzag nanographene. J. Comput. Chem. 38(26): 2241-2247 (2017) - 2016
- [j16]Weiwei Wang, Jing-Shuang Dang, Xiang Zhao, Shigeru Nagase:
Regioselective multistep reconstructions of half-saturated zigzag carbon nanotubes. J. Comput. Chem. 37(15): 1363-1366 (2016) - 2014
- [j15]Zhao Pei, Tao Yang, Yi-Jun Guo, Jing-Shuang Dang, Xiang Zhao, Shigeru Nagase:
Dimetallic sulfide endohedral metallofullerene Sc2S@C76: Density functional theory characterization. J. Comput. Chem. 35(22): 1657-1663 (2014) - 2013
- [j14]Tao Yang, Xiang Zhao, Shigeru Nagase:
1, 3-Dipolar cycloadditions of Stone-Wales defective single-walled carbon nanotubes: A theoretical study. J. Comput. Chem. 34(26): 2223-2232 (2013) - [j13]Masato Tanaka, Michio Katouda, Shigeru Nagase:
Optimization of RI-MP2 Auxiliary Basis Functions for 6-31G** and 6-311G** Basis Sets for First-, Second-, and Third-Row Elements. J. Comput. Chem. 34(29): 2568-2575 (2013) - 2011
- [j12]Michio Katouda, Masato Kobayashi, Hiromi Nakai, Shigeru Nagase:
Two-level hierarchical parallelization of second-order Møller-plesset perturbation calculations in divide-and-conquer method. J. Comput. Chem. 32(13): 2756-2764 (2011) - 2010
- [j11]Anuja P. Rahalkar, Michio Katouda, Shridhar R. Gadre, Shigeru Nagase:
Molecular tailoring approach in conjunction with MP2 and Ri-MP2 codes: A comparison with fragment molecular orbital method. J. Comput. Chem. 31(13): 2405-2418 (2010) - [j10]Zdenek Slanina, Filip Uhlík, Shyi-Long Lee, Shigeru Nagase:
Structural and bonding features of Z@C82 (Z=Al, Sc, Y, La) endohedrals. J. Comput. Methods Sci. Eng. 10(3-6): 569-574 (2010)
2000 – 2009
- 2007
- [j9]Yoong-Kee Choe, Shigeru Nagase, Kichisuke Nishimoto:
Theoretical study of the electronic spectra of oxidized and reduced states of lumiflavin and its derivative. J. Comput. Chem. 28(4): 727-739 (2007) - [j8]Dmitri G. Fedorov, Kazuya Ishimura, Toyokazu Ishida, Kazuo Kitaura, Peter Pulay, Shigeru Nagase:
Accuracy of the three-body fragment molecular orbital method applied to Møller-Plesset perturbation theory. J. Comput. Chem. 28(9): 1476-1484 (2007) - [j7]Kazuya Ishimura, Peter Pulay, Shigeru Nagase:
New parallel algorithm for MP2 energy gradient calculations. J. Comput. Chem. 28(12): 2034-2042 (2007) - [j6]Zdenek Slanina, Filip Uhlík, Shyi-Long Lee, Ludwik Adamowicz, Shigeru Nagase:
Alkali-metal clusters encapsulated into fullerenes: Computations on Lix@C60. J. Comput. Methods Sci. Eng. 7(5-6): 541-547 (2007) - 2006
- [j5]Kazuya Ishimura, Peter Pulay, Shigeru Nagase:
A new parallel algorithm of MP2 energy calculations. J. Comput. Chem. 27(4): 407-413 (2006) - [j4]Zdenek Slanina, Filip Uhlík, Shyi-Long Lee, Ludwik Adamowicz, Shigeru Nagase:
Computations of endohedral fullerenes: The Gibbs energy treatment. J. Comput. Methods Sci. Eng. 6(1-4): 243-250 (2006) - 2005
- [j3]Yoong-Kee Choe, Shigeru Nagase:
Effect of the axial cysteine ligand on the electronic structure and reactivity of high-valent iron(IV) oxo-porphyrins (Compound I): A theoretical study. J. Comput. Chem. 26(15): 1600-1611 (2005) - 2001
- [j2]Kaoru Kobayashi, Yuko Sano, Shigeru Nagase:
Theoretical study of endohedral metallofullerenes: Sc3-nLanN@C80 (n=0-3). J. Comput. Chem. 22(13): 1353-1358 (2001)
1990 – 1999
- 1998
- [j1]Shigeru Nagase, Kaoru Kobayashi, Takeshi Akasaka:
Recent advances in the structural determination of endohedral metallofullerenes. J. Comput. Chem. 19(2): 232-239 (1998)
Coauthor Index
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