Shigeru Nagase

发表

A computational characterization of N2@C60

Zdenĕk Slanina, Shigeru Nagase, S. Nagase, 2006 .

Shigeru Nagase, Achim Fischer, F. Hennrich, 1996 .

Projector Monte Carlo method based on Slater determinants: Test application to singlet excited states of H2O and LiF

Shigeru Nagase, Yuhki Ohtsuka, S. Nagase, 2010 .

Experimental and theoretical studies of the scandium carbide endohedral metallofullerene Sc2C2@C82 and its carbene derivative.

Takeshi Akasaka, Takahiro Tsuchiya, Takatsugu Wakahara, 2007, Angewandte Chemie.

13C and 139La NMR Studies of La2@C80: First Evidence for Circular Motion of Metal Atoms in Endohedral Dimetallofullerenes

Hideyuki Funasaka, Takeshi Akasaka, Markus Wälchli, 1997 .

General and Theoretical Aspects

Shigeru Nagase, S. Nagase, 2004 .

Salvaging Reactive Fullerenes from Soot by Exohedral Derivatization.

Takeshi Akasaka, Michio Yamada, Shigeru Nagase, 2018, Angewandte Chemie.

La2@C(s)(17,490)-C76: a new non-IPR dimetallic metallofullerene featuring unexpectedly weak metal-pentalene interactions.

Zdenek Slanina, Xing Lu, Takeshi Akasaka, 2013, Chemistry.

Fullerene Genetic Code: Inheritable Stability and Regioselective C2 Assembly

Jing-Shuang Dang, Eiji Osawa, Jia-Jia Zheng, 2012 .

Chemical understanding of a non-IPR metallofullerene: stabilization of encaged metals on fused-pentagon bonds in La2@C72.

Zdenek Slanina, Xing Lu, Takeshi Akasaka, 2008, Journal of the American Chemical Society.

Chemistry of endohedral metallofullerenes: the role of metals.

Xing Lu, Takeshi Akasaka, Shigeru Nagase, 2011, Chemical communications.

Observation of 13C NMR chemical shifts of metal carbides encapsulated in fullerenes: Sc2C2@C82, Sc2C2@C84, and Sc3C2@C80.

Takeshi Akasaka, Takatsugu Wakahara, Yutaka Maeda, 2008, Angewandte Chemie.

Structural determination of metallofullerene Sc3C82 revisited: a surprising finding.

Takeshi Akasaka, Takahiro Tsuchiya, Takatsugu Wakahara, 2005, Journal of the American Chemical Society.

Structural Growth Sequences and Electronic Properties of Zinc Oxide Clusters (ZnO)n (n=2-18)

Baolin Wang, Jijun Zhao, Shigeru Nagase, 2007 .

Carbene additions to fullerenes.

Takeshi Akasaka, Michio Yamada, Shigeru Nagase, 2013, Chemical reviews.

Strongly size-dependent electronic properties inC60-encapsulated zigzag nanotubes and lower size limit of carbon nanopeapods

Jing Lu, Lian-Mao Peng, Shigeru Nagase, 2003 .

Quantum Chemical Insight into Metallofullerenes M2C98: M2C2@C96 or M2@C98, Which Will Survive?

Hong Zheng, Jing-Shuang Dang, Shigeru Nagase, 2013 .

Projector Monte Carlo method based on Slater determinants: a new sampling method for singlet state calculations

Shigeru Nagase, Yuhki Ohtsuka, S. Nagase, 2011 .

An ab initio molecular orbital study of organic reactions. The energy, charge, and spin decomposition analyses at the transition state and along the reaction pathway

Keiji Morokuma, Shigeru Nagase, K. Morokuma, 1978 .

Isolation, characterization, and theoretical study of La2@C78.

Masahiro Kondo, Takeshi Akasaka, Takahiro Tsuchiya, 2004, Journal of the American Chemical Society.

Selective Growth of Fullerenes from C60 to C70: Inherent Geometrical Connectivity Hidden in Discrete Experimental Evidence

Jing-Shuang Dang, Jia-Jia Zheng, Shigeru Nagase, 2013 .

Endohedral Metallofullerenes : New Spherical Cage Molecules with Interesting Properties

Takeshi Akasaka, Shigeru Nagase, S. Nagase, 1996 .

A new algorithm of two-electron repulsion integral calculations: a combination of Pople–Hehre and McMurchie–Davidson methods

Kazuya Ishimura, Shigeru Nagase, 2008 .

Density Functional Theory Study of Catechol Adhesion on Silica Surfaces

Xingfa Gao, Lu Wang, Shigeru Nagase, 2010 .

Violating the isolated pentagon rule (IPR): endohedral non-IPR C98 cages of Gd2@C98.

Tao Yang, Ling He, Jia-Jia Zheng, 2012, Inorganic chemistry.

Synthesis and Crystal Structure of a Stable S-Nitrosothiol Bearing a Novel Steric Protection Group and of the Corresponding S-Nitrothiol.

Masahiro Kaminaga, Nozomi Takagi, Kei Goto, 2001 .

Endofullerenes : a new family of carbon clusters

Shigeru Nagase, S. Nagase, 赤阪健, 2002 .

Efficient parallel algorithm of second‐order Møller–Plesset perturbation theory with resolution‐of‐identity approximation (RI‐MP2)

Michio Katouda, Shigeru Nagase, S. Nagase, 2009 .

Unconventional cage structures of endohedral metallofullerenes

Takeshi Akasaka, Shigeru Nagase, S. Nagase, 1999 .

Large-scale separation of metallic and semiconducting single-walled carbon nanotubes.

Makoto Kanda, Jing Lu, Nobutsugu Minami, 2005, Journal of the American Chemical Society.

Current status and future developments of endohedral metallofullerenes.

Xing Lu, Takeshi Akasaka, Lai Feng, 2012, Chemical Society reviews.

Synthesis and characterization of the D5h isomer of the endohedral dimetallofullerene Ce2@C80: two-dimensional circulation of encapsulated metal atoms inside a fullerene cage.

Takeshi Akasaka, Takahiro Tsuchiya, Michio Yamada, 2009, Chemistry.

Regiochemistry of Nonclassical C62 Fullerene: Role of Tetragonal Carbocyclic Ring in Cycloadditions and Thermal/Photoinduced Interconversions of Fulleroid Derivatives

Jing-Shuang Dang, Shigeru Nagase, S. Nagase, 2013 .

Structural study of endohedral dimetallofullerenes Sc 2 @C 84 and Sc 2 @C 74

Shigeru Nagase, Kaoru Kobayashi, 1997 .

Syntheses and structures of hypervalent pentacoordinate carbon and boron compounds bearing an anthracene skeleton--elucidation of hypervalent interaction based on X-ray analysis and DFT calculation.

Nozomi Takagi, Daisuke Hashizume, Yohsuke Yamamoto, 2005, Journal of the American Chemical Society.

Endohedral dimetallofullerenes Sc2@C84 and La2@C80. Are the metal atoms still inside the fullerence cages?

Takeshi Akasaka, Shigeru Nagase, S. Nagase, 1996 .

Sc2@C66 revisited: an endohedral fullerene with scandium ions nestled within two unsaturated linear triquinanes.

Xing Lu, Takeshi Akasaka, Michio Yamada, 2014, Journal of the American Chemical Society.

Synthesis and Isolation of Stable Hypervalent Carbon Compound (10-C-5) Bearing a 1,8-Dimethoxyanthracene Ligand

Yohsuke Yamamoto, Shigeru Nagase, M. Yamashita, 1999 .

Practical performance assessment of accompanying coordinate expansion recurrence relation algorithm for computation of electron repulsion integrals

Masato Kobayashi, Hiromi Nakai, Michio Katouda, 2005 .

Application of second-order Møller-Plesset perturbation theory with resolution-of-identity approximation to periodic systems.

Michio Katouda, Shigeru Nagase, S. Nagase, 2010, The Journal of chemical physics.

A molecular Ce2@I(h)-C80 switch--unprecedented oxidative pathway in photoinduced charge transfer reactivity.

Takeshi Akasaka, Takahiro Tsuchiya, Lai Feng, 2010, Journal of the American Chemical Society.

Sc2C2@C80 rather than Sc2@C82: templated formation of unexpected C2v(5)-C80 and temperature-dependent dynamic motion of internal Sc2C2 cluster.

Zdenek Slanina, Xing Lu, Takeshi Akasaka, 2011, Journal of the American Chemical Society.

Recent progress in the chemistry of endohedral metallofullerenes.

Xing Lu, Takeshi Akasaka, Shigeru Nagase, 2014, Chemical communications.

Quantum chemical insight of the dimetallic sulfide endohedral fullerene Sc2S@C70: does it possess the conventional D(5h) cage?

Shigeru Nagase, Tao Yang, S. Nagase, 2013, Chemistry.

Computing relative stabilities of metallofullerenes by Gibbs energy treatments

Filip Uhlík, Ludwik Adamowicz, Shigeru Nagase, 2007 .

Structural elucidation and regioselective functionalization of an unexplored carbide cluster metallofullerene Sc2C2@C(s)(6)-C82.

Zdenek Slanina, Xing Lu, Takeshi Akasaka, 2011, Journal of the American Chemical Society.

Endohedral Metallofullerenes. Are the Isolated Pentagon Rule and Fullerene Structures Always Satisfied

Eiji Ōsawa, Shigeru Nagase, S. Nagase, 1997 .

Chemical understanding of carbide cluster metallofullerenes: a case study on Sc2C2@C2v(5)-C80 with complete X-ray crystallographic characterizations.

Zdenek Slanina, Xing Lu, Takeshi Akasaka, 2012, Journal of the American Chemical Society.

The aromaticity of the stannole dianion.

Kazuya Ishimura, Masaichi Saito, Shigeru Nagase, 2005, Angewandte Chemie.

Endohedral metal atoms in pristine and functionalized fullerene cages.

Takeshi Akasaka, Michio Yamada, Shigeru Nagase, 2010, Accounts of chemical research.

Relative Stabilities of C74 Isomers

Filip Uhlík, Ludwik Adamowicz, Shigeru Nagase, 2007 .

Tunable and sizable band gap of single-layer graphene sandwiched between hexagonal boron nitride

Dapeng Yu, Jiaxin Zheng, Jing Lu, 2012 .

Hydrazine and Thermal Reduction of Graphene Oxide: Reaction Mechanisms, Product Structures, and Reaction Design

Xingfa Gao, Shigeru Nagase, Joonkyung Jang, 2010 .

A theoretical study of C80 and La2@C80

Takeshi Akasaka, Shigeru Nagase, S. Nagase, 1995 .

Structures and electronic states of endohedral dimetallofullerenes: M2@C80 (M = Sc, Y, La, Ce, Pr, Eu, Gd, Yb and Lu)

Shigeru Nagase, S. Nagase, Kaoru Kobayashi, 1996 .

Recent advances in the structural determination of endohedral metallofullerenes

Takeshi Akasaka, Shigeru Nagase, Kaoru Kobayashi, 1998 .

Cage and tube structures of medium-sized zinc oxide clusters (ZnO)n (n=24, 28, 36, and 48).

Baolin Wang, Jijun Zhao, Shigeru Nagase, 2008, The Journal of chemical physics.

Location of the metal atoms in Ce2@C78 and its bis-silylated derivative.

Takeshi Akasaka, Takahiro Tsuchiya, Takatsugu Wakahara, 2008, Chemical communications.

Chemistry of Nanocarbons: Akasaka/Chemistry of Nanocarbons

Fred Wudl, Takeshi Akasaka, Shigeru Nagase, 2010 .

Di-lanthanide encapsulated into large fullerene C100: a DFT survey.

Shigeru Nagase, Tao Yang, S. Nagase, 2011, Physical chemistry chemical physics : PCCP.

Structures and electronic states of M@C82 (M=Sc, Y, La and lanthanides)

Shigeru Nagase, S. Nagase, Kaoru Kobayashi, 1998 .

Addition of adamantylidene to La2@C78: isolation and single-crystal X-ray structural determination of the monoadducts.

Zdenek Slanina, Takeshi Akasaka, Takahiro Tsuchiya, 2008, Journal of the American Chemical Society.

Projector Monte Carlo method based on configuration state functions. Test applications to the H4 system and dissociation of LiH

Shigeru Nagase, Yuhki Ohtsuka, S. Nagase, 2008 .

Giant magnetoresistance in silicene nanoribbons.

Jiaxin Zheng, Jing Lu, Qihang Liu, 2012, Nanoscale.