Shigeru Nagase

Publication Activity (10 Years)

Years Active: 1998-2019
Publications (10 Years): 4

Top Topics

Carbon Nanotubes

Basis Functions

Top Venues

J. Comput. Chem.

Publications

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) (2019)
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) (2017)
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) (2017)
Weiwei Wang, Jing-Shuang Dang, Xiang Zhao, Shigeru Nagase
Regioselective multistep reconstructions of half-saturated zigzag carbon nanotubes. J. Comput. Chem. 37 (15) (2016)
Zhao Pei, Tao Yang, Yi-Jun Guo, Jing-Shuang Dang, Xiang Zhao, Shigeru Nagase
: Density functional theory characterization. J. Comput. Chem. 35 (22) (2014)
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) (2013)
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) (2013)
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) (2011)
Zdenek Slanina, Filip Uhlík, Shyi-Long Lee, Shigeru Nagase
(Z=Al, Sc, Y, La) endohedrals. J. Comput. Methods Sci. Eng. 10 (3-6) (2010)
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) (2010)
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) (2007)
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) (2007)
Kazuya Ishimura, Peter Pulay, Shigeru Nagase
New parallel algorithm for MP2 energy gradient calculations. J. Comput. Chem. 28 (12) (2007)
Zdenek Slanina, Filip Uhlík, Shyi-Long Lee, Ludwik Adamowicz, Shigeru Nagase
. J. Comput. Methods Sci. Eng. 7 (5-6) (2007)
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) (2006)
Kazuya Ishimura, Peter Pulay, Shigeru Nagase
A new parallel algorithm of MP2 energy calculations. J. Comput. Chem. 27 (4) (2006)
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) (2005)
Kaoru Kobayashi, Yuko Sano, Shigeru Nagase
Theoretical study of endohedral metallofullerenes: Sc3-nLanN@C80 (n=0-3). J. Comput. Chem. 22 (13) (2001)
Shigeru Nagase, Kaoru Kobayashi, Takeshi Akasaka
Recent advances in the structural determination of endohedral metallofullerenes. J. Comput. Chem. 19 (2) (1998)