Shigeru Nagase

According to our database, Shigeru Nagase authored at least 19 papers between 1998 and 2019.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2019

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

J. Comput. Chem., 2019

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

J. Comput. Chem., 2017

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

J. Comput. Chem., 2017

2016

Regioselective multistep reconstructions of half-saturated zigzag carbon nanotubes.

Weiwei Wang, Jing-Shuang Dang, Xiang Zhao, Shigeru Nagase

J. Comput. Chem., 2016

2014

Dimetallic sulfide endohedral metallofullerene Sc₂S@C₇₆: Density functional theory characterization.

Zhao Pei, Tao Yang, Yi-Jun Guo, Jing-Shuang Dang, Xiang Zhao, Shigeru Nagase

J. Comput. Chem., 2014

2013

1, 3-Dipolar cycloadditions of Stone-Wales defective single-walled carbon nanotubes: A theoretical study.

Tao Yang, Xiang Zhao, Shigeru Nagase

J. Comput. Chem., 2013

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

2011

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

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

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

2007

Alkali-metal clusters encapsulated into fullerenes: Computations on Li_x@C₆₀.

Zdenek Slanina, Filip Uhlík, Shyi-Long Lee, Ludwik Adamowicz, Shigeru Nagase

J. Comput. Methods Sci. Eng., 2007

New parallel algorithm for MP2 energy gradient calculations.

Kazuya Ishimura, Peter Pulay, Shigeru Nagase

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

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

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

A new parallel algorithm of MP2 energy calculations.

Kazuya Ishimura, Peter Pulay, Shigeru Nagase

J. Comput. Chem., 2006

2005

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

2001

Theoretical study of endohedral metallofullerenes: Sc3-nLanN@C80 (n=0-3).

Kaoru Kobayashi, Yuko Sano, Shigeru Nagase

J. Comput. Chem., 2001

1998

Recent advances in the structural determination of endohedral metallofullerenes.

Shigeru Nagase, Kaoru Kobayashi, Takeshi Akasaka

J. Comput. Chem., 1998