Shigeru Nagase

发表

A new parallel algorithm of MP2 energy calculations

Kazuya Ishimura, Peter Pulay, Shigeru Nagase, 2006, J. Comput. Chem..

Effect of the axial cysteine ligand on the electronic structure and reactivity of high‐valent iron(IV) oxo‐porphyrins (Compound I): A theoretical study

Shigeru Nagase, Yoong-Kee Choe, S. Nagase, 2005, J. Comput. Chem..

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

Shigeru Nagase, Yuko Sano, Kaoru Kobayashi, 2001, J. Comput. Chem..

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

Xiang Zhao, Shigeru Nagase, Zhao Pei, 2014, J. Comput. Chem..

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

Shigeru Nagase, Zdenek Slanina, Filip Uhlík, 2007, J. Comput. Methods Sci. Eng..

Structural and bonding features of Z@C82 (Z=Al, Sc, Y, La) endohedrals

Shigeru Nagase, Zdenek Slanina, Filip Uhlík, 2010, J. Comput. Methods Sci. Eng..

Optimization of RI‐MP2 Auxiliary Basis Functions for 6‐31G** and 6‐311G** Basis Sets for First‐, Second‐, and Third‐Row Elements

Shigeru Nagase, Masato Tanaka, Michio Katouda, 2013, J. Comput. Chem..

New parallel algorithm for MP2 energy gradient calculations

Kazuya Ishimura, Peter Pulay, Shigeru Nagase, 2007, J. Comput. Chem..

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, Hong Zheng, Xiang Zhao, 2017, J. Comput. Chem..

Pivotal Role of Nonmetal Atoms in the Stabilities, Geometries, Electronic Structures, and Isoelectronic Chemistry of Sc3X@C80 (X = C, N, and O)

Masahiro Ehara, Shigeru Nagase, Kun Yuan, 2019, J. Comput. Chem..

Accuracy of the three‐body fragment molecular orbital method applied to Møller–Plesset perturbation theory

Kazuya Ishimura, Peter Pulay, Shigeru Nagase, 2007, J. Comput. Chem..

Theoretical study of the electronic spectra of oxidized and reduced states of lumiflavin and its derivative

Shigeru Nagase, Yoong-Kee Choe, Kichisuke Nishimoto, 2007, J. Comput. Chem..

Recent advances in the structural determination of endohedral metallofullerenes

Shigeru Nagase, Takeshi Akasaka, Kaoru Kobayashi, 1998, J. Comput. Chem..

Computations of endohedral fullerenes: The Gibbs energy treatment

Shigeru Nagase, Zdenek Slanina, Filip Uhlík, 2006, J. Comput. Methods Sci. Eng..

Regioselective multistep reconstructions of half‐saturated zigzag carbon nanotubes

Weiwei Wang, Xiang Zhao, Shigeru Nagase, 2016, J. Comput. Chem..

H2, Ne, and N2 Energies of Encapsulation into C60 Evaluated with the MPWB1K Functional.

Peter Pulay, Shigeru Nagase, Zdeněk Slanina, 2006, Journal of chemical theory and computation.

Formation of Stone–Wales edge: Multistep reconstruction and growth mechanisms of zigzag nanographene

Weiwei Wang, Xiang Zhao, Shigeru Nagase, 2017, J. Comput. Chem..

Two‐level hierarchical parallelization of second‐order Møller–plesset perturbation calculations in divide‐and‐conquer method

Masato Kobayashi, Hiromi Nakai, Shigeru Nagase, 2011, J. Comput. Chem..

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

Xiang Zhao, Shigeru Nagase, Tao Yang, 2013, J. Comput. Chem..

Molecular tailoring approach in conjunction with MP2 and Ri‐MP2 codes: A comparison with fragment molecular orbital method

Shridhar R. Gadre, Shigeru Nagase, Michio Katouda, 2010, J. Comput. Chem..