Shigeru Nagase

19 papers Journal 19

Year	Rank	Type	Title / Venue / Authors
2019	J	`jnl`	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. Yao-Xiao Zhao, Meng-yang Li, Yiming Xiong, Shirin Rahmani, Kun Yuan, Rui-Sheng Zhao, Masahiro Ehara, Shigeru Nagase, Xiang Zhao
2017	J	`jnl`	Formation of Stone-Wales edge: Multistep reconstruction and growth mechanisms of zigzag nanographene. J. Comput. Chem. Jing-Shuang Dang, Weiwei Wang, Jia-Jia Zheng, Shigeru Nagase, Xiang Zhao
2017	J	`jnl`	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. Kun Yuan, Rui-Sheng Zhao, Jia-Jia Zheng, Hong Zheng, Shigeru Nagase, Sheng-Dun Zhao, Yan-Zhi Liu, Xiang Zhao
2016	J	`jnl`	Regioselective multistep reconstructions of half-saturated zigzag carbon nanotubes. J. Comput. Chem. Weiwei Wang, Jing-Shuang Dang, Xiang Zhao, Shigeru Nagase
2014	J	`jnl`	Dimetallic sulfide endohedral metallofullerene Sc J. Comput. Chem. Zhao Pei, Tao Yang, Yi-Jun Guo, Jing-Shuang Dang, Xiang Zhao, Shigeru Nagase
2013	J	`jnl`	1, 3-Dipolar cycloadditions of Stone-Wales defective single-walled carbon nanotubes: A theoretical study. J. Comput. Chem. Tao Yang, Xiang Zhao, Shigeru Nagase
2013	J	`jnl`	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. Masato Tanaka, Michio Katouda, Shigeru Nagase
2011	J	`jnl`	Two-level hierarchical parallelization of second-order Møller-plesset perturbation calculations in divide-and-conquer method. J. Comput. Chem. Michio Katouda, Masato Kobayashi, Hiromi Nakai, Shigeru Nagase
2010	J	`jnl`	Molecular tailoring approach in conjunction with MP2 and Ri-MP2 codes: A comparison with fragment molecular orbital method. J. Comput. Chem. Anuja P. Rahalkar, Michio Katouda, Shridhar R. Gadre, Shigeru Nagase
2010	J	`jnl`	Structural and bonding features of Z@C J. Comput. Methods Sci. Eng. Zdenek Slanina, Filip Uhlík, Shyi-Long Lee, Shigeru Nagase
2007	J	`jnl`	Accuracy of the three-body fragment molecular orbital method applied to Møller-Plesset perturbation theory. J. Comput. Chem. Dmitri G. Fedorov, Kazuya Ishimura, Toyokazu Ishida, Kazuo Kitaura, Peter Pulay, Shigeru Nagase
2007	J	`jnl`	Alkali-metal clusters encapsulated into fullerenes: Computations on Li J. Comput. Methods Sci. Eng. Zdenek Slanina, Filip Uhlík, Shyi-Long Lee, Ludwik Adamowicz, Shigeru Nagase
2007	J	`jnl`	New parallel algorithm for MP2 energy gradient calculations. J. Comput. Chem. Kazuya Ishimura, Peter Pulay, Shigeru Nagase
2007	J	`jnl`	Theoretical study of the electronic spectra of oxidized and reduced states of lumiflavin and its derivative. J. Comput. Chem. Yoong-Kee Choe, Shigeru Nagase, Kichisuke Nishimoto
2006	J	`jnl`	A new parallel algorithm of MP2 energy calculations. J. Comput. Chem. Kazuya Ishimura, Peter Pulay, Shigeru Nagase
2006	J	`jnl`	Computations of endohedral fullerenes: The Gibbs energy treatment. J. Comput. Methods Sci. Eng. Zdenek Slanina, Filip Uhlík, Shyi-Long Lee, Ludwik Adamowicz, Shigeru Nagase
2005	J	`jnl`	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. Yoong-Kee Choe, Shigeru Nagase
2001	J	`jnl`	Theoretical study of endohedral metallofullerenes: Sc3-nLanN@C80 (n=0-3). J. Comput. Chem. Kaoru Kobayashi, Yuko Sano, Shigeru Nagase
1998	J	`jnl`	Recent advances in the structural determination of endohedral metallofullerenes. J. Comput. Chem. Shigeru Nagase, Kaoru Kobayashi, Takeshi Akasaka