Recent advances in the structural determination of endohedral metallofullerenes. - Shigeru Nagase; Kaoru Kobayashi; Takeshi Akasaka (J. Comput. Chem., 1998)

Theoretical study of endohedral metallofullerenes: Sc3-nLanN@C80 (n=0-3). - Kaoru Kobayashi; Yuko Sano; Shigeru Nagase (J. Comput. Chem., 2001)

Effect of the axial cysteine ligand on the electronic structure and reactivity of high-valent iron(IV) oxo-porphyrins (Compound I): A theoretical study. - Yoong-Kee Choe; Shigeru Nagase (J. Comput. Chem., 2005)

A new parallel algorithm of MP2 energy calculations. - Kazuya Ishimura; Peter Pulay; Shigeru Nagase (J. Comput. Chem., 2006)

Computations of endohedral fullerenes: The Gibbs energy treatment. - Zdenek Slanina; Filip Uhlík; Shyi-Long Lee; Ludwik Adamowicz; Shigeru Nagase (J. Comput. Methods Sci. Eng., 2006)

Theoretical study of the electronic spectra of oxidized and reduced states of lumiflavin and its derivative. - Yoong-Kee Choe; Shigeru Nagase; Kichisuke Nishimoto (J. Comput. Chem., 2007)

Accuracy of the three-body fragment molecular orbital method applied to Møller-Plesset perturbation theory. - Dmitri G. Fedorov; Kazuya Ishimura; Toyokazu Ishida; Kazuo Kitaura; Peter Pulay; Shigeru Nagase (J. Comput. Chem., 2007)

New parallel algorithm for MP2 energy gradient calculations. - Kazuya Ishimura; Peter Pulay; Shigeru Nagase (J. Comput. Chem., 2007)

Alkali-metal clusters encapsulated into fullerenes: Computations on Lix@C60. - Zdenek Slanina; Filip Uhlík; Shyi-Long Lee; Ludwik Adamowicz; Shigeru Nagase (J. Comput. Methods Sci. Eng., 2007)

Molecular tailoring approach in conjunction with MP2 and Ri-MP2 codes: A comparison with fragment molecular orbital method. - Anuja P. Rahalkar; Michio Katouda; Shridhar R. Gadre; Shigeru Nagase (J. Comput. Chem., 2010)

Structural and bonding features of Z@C82 (Z=Al, Sc, Y, La) endohedrals. - Zdenek Slanina; Filip Uhlík; Shyi-Long Lee; Shigeru Nagase (J. Comput. Methods Sci. Eng., 2010)

Two-level hierarchical parallelization of second-order Møller-plesset perturbation calculations in divide-and-conquer method. - Michio Katouda; Masato Kobayashi; Hiromi Nakai; Shigeru Nagase (J. Comput. Chem., 2011)

Optimization of RI-MP2 Auxiliary Basis Functions for 6-31G** and 6-311G** Basis Sets for First-, Second-, and Third-Row Elements. - Masato Tanaka; Michio Katouda; Shigeru Nagase (J. Comput. Chem., 2013)

1, 3-Dipolar cycloadditions of Stone-Wales defective single-walled carbon nanotubes: A theoretical study. - Tao Yang 005; Xiang Zhao 001; Shigeru Nagase (J. Comput. Chem., 2013)

Dimetallic sulfide endohedral metallofullerene Sc2S@C76: Density functional theory characterization. - Zhao Pei; Tao Yang 005; Yi-Jun Guo; Jing-Shuang Dang; Xiang Zhao 001; Shigeru Nagase (J. Comput. Chem., 2014)

Regioselective multistep reconstructions of half-saturated zigzag carbon nanotubes. - Weiwei Wang; Jing-Shuang Dang; Xiang Zhao 001; Shigeru Nagase (J. Comput. Chem., 2016)

Formation of Stone-Wales edge: Multistep reconstruction and growth mechanisms of zigzag nanographene. - Jing-Shuang Dang; Weiwei Wang; Jia-Jia Zheng; Shigeru Nagase; Xiang Zhao 001 (J. Comput. Chem., 2017)

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. - Kun Yuan; Rui-Sheng Zhao; Jia-Jia Zheng; Hong Zheng; Shigeru Nagase; Sheng-Dun Zhao; Yan-Zhi Liu; Xiang Zhao 001 (J. Comput. Chem., 2017)

Pivotal Role of Nonmetal Atoms in the Stabilities, Geometries, Electronic Structures, and Isoelectronic Chemistry of Sc3X@C80 (X = C, N, and O). - Yao-Xiao Zhao; Meng-Yang Li; Yiming Xiong; Shirin Rahmani; Kun Yuan; Rui-Sheng Zhao; Masahiro Ehara; Shigeru Nagase; Xiang Zhao 001 (J. Comput. Chem., 2019)