A stable unconventional structure of Sc₂@C₆₆ found by density functional calculationsKOBAYASHI, Kaoru; NAGASE, Shigeru.Chemical physics letters. 2002, Vol 362, Num 5-6, pp 373-379, issn 0009-2614, 7 p.Article

Sc₃N@C₈₀ : Computations on the two-isomer equilibrium at high temperaturesSLANINA, Zdenek; NAGASE, Shigeru.ChemPhysChem (Print). 2005, Vol 6, Num 10, pp 2060-2063, issn 1439-4235, 4 p.Article

Metal-doped germanium clusters MGe_ns at the sizes of n = 12 and 10: divergence of growth patterns from the MSi_n clustersJING LU; NAGASE, Shigeru.Chemical physics letters. 2003, Vol 372, Num 3-4, pp 394-398, issn 0009-2614, 5 p.Article

Di-lanthanide encapsulated into large fullerene C₁₀₀: a DFT surveyTAO YANG; XIANG ZHAO; NAGASE, Shigeru et al.PCCP. Physical chemistry chemical physics (Print). 2011, Vol 13, Num 11, pp 5034-5037, issn 1463-9076, 4 p.Article

Energetic, geometric, and electronic evolutions of K-doped single-wall carbon nanotube ropes with K intercalation concentrationJING LU; NAGASE, Shigeru; SHUANG ZHANG et al.Physical review B. Condensed matter and materials physics. 2004, Vol 69, Num 20, pp 205304.1-205304.4, issn 1098-0121Article

Structural Determination on Yb@C₇₈ Reveals an Unexpected Relationship of Yb@C_2n (2n = 74―80)TAO YANG; XIANG ZHAO; NAGASE, Shigeru et al.Journal of physical chemistry. C. 2012, Vol 116, Num 40, pp 21640-21645, issn 1932-7447, 6 p.Article

Temperature development in a set of C₆₀H₃₆ isomersSLANINA, Zdenek; KOBAYASHI, Kaoru; NAGASE, Shigeru et al.Chemical physics letters. 2003, Vol 382, Num 1-2, pp 211-215, issn 0009-2614, 5 p.Article

Mg@C₇₄ isomers : Calculated relative concentrations and comparison with Ca@C₇₄UHLIK, Filip; SLANINA, Zdenek; NAGASE, Shigeru et al.Physica status solidi. A, Applications and materials science (Print). 2007, Vol 204, Num 6, pp 1905-1910, issn 1862-6300, 6 p.Conference Paper

A theoretical study of spin density distributions and isotropic hyperfine couplings of N and P atoms in N@C₆₀, P@C₆₀, N@C₇₀, N@C₆₀(CH₂)₆, and N@C₆₀(SiH₂)₆KOBAYASHI, Kaoru; NAGASE, Shigeru; DINSE, Klaus-Peter et al.Chemical physics letters. 2003, Vol 377, Num 1-2, pp 93-98, issn 0009-2614, 6 p.Article

Ca@C₇₂ IPR and non-IPT structures: computed temperature development of their relative concentrationsSLANINA, Zdenek; KOBAYASHI, Kaoru; NAGASE, Shigeru et al.Chemical physics letters. 2003, Vol 372, Num 5-6, pp 810-814, issn 0009-2614, 5 p.Article

La₂@C₈₀: is the circular motion of two La atoms controllable by exohedral addition?KOBAYASHI, Kaoru; NAGASE, Shigeru; MAEDA, Yutaka et al.Chemical physics letters. 2003, Vol 374, Num 5-6, pp 562-566, issn 0009-2614, 5 p.Article

Regiochemistry of Nonclassical C₆₂ Fullerene: Role of Tetragonal Carbocyclic Ring in Cycloadditions and Thermal/Photoinduced Interconversions of Fulleroid DerivativesDANG, Jing-Shuang; WANG, Wei-Wei; NAGASE, Shigeru et al.Journal of physical chemistry. C. 2013, Vol 117, Num 24, pp 12882-12889, issn 1932-7447, 8 p.Article

Isolation of a Se-nitrososelenol: A new class of reactive nitrogen species relevant to protein Se-nitrosationSHIMADA, Keiichi; GOTO, Kei; KAWASHIMA, Takayuki et al.Journal of the American Chemical Society. 2004, Vol 126, Num 41, pp 13238-13239, issn 0002-7863, 2 p.Article

The first halogen-substituted cyclotrigermenes: A unique halogen walk over the three-membered ring skeleton and facial stereoselectivity in the Diels-Alder reactionSEKIGUCHI, Akira; ISHIDA, Yutaka; FUKAYA, Norihisa et al.Journal of the American Chemical Society. 2002, Vol 124, Num 7, pp 1158-1159, issn 0002-7863Article

Chemical processes of laser-induced sedimentary-material formation from vaporized CS₂MATSUZAKI, A.Journal of molecular structure. Theochem. 1994, Vol 310, pp 95-103, issn 0166-1280Conference Paper

Reaction holonomy and the geometric phase of quantum evolution in chemical reaction systemsTACHIBANA, A.Journal of molecular structure. Theochem. 1994, Vol 310, pp 1-11, issn 0166-1280Conference Paper

Spherical SIIa- and Germa-homoaromaticityZHONGFANG CHEN; HIRSCH, Andreas; NAGASE, Shigeru et al.Journal of the American Chemical Society. 2003, Vol 125, Num 50, pp 15507-15511, issn 0002-7863, 5 p.Article

Synthesis, structure, and bonding properties of 5-carbaphosphatranes: A new class of main group atraneKOBAYASHI, Junji; GOTO, Kei; KAWASHIMA, Takayuki et al.Journal of the American Chemical Society. 2002, Vol 124, Num 14, pp 3703-3712, issn 0002-7863Article

Guanine, 6-thioguanine and 6-selenoguanine : ab initio HF/DZP and MP2/DZP comparative studiesLESZCZYNSKI, J.Journal of molecular structure. Theochem. 1994, Vol 311, pp 37-44, issn 0166-1280Conference Paper

Ion solvation from isoelectronic processes at the nucleusCONTRERAS, R. R.Journal of molecular structure. Theochem. 1994, Vol 310, pp 295-303, issn 0166-1280Conference Paper

Theoretical studies on specific interactions between biological molecules : interaction of cationic arginine with anionic glutamic acidAIDA, M.Journal of molecular structure. Theochem. 1994, Vol 311, pp 45-53, issn 0166-1280Conference Paper

Selective Growth of Fullerenes from C₆₀ to C₇₀: Inherent Geometrical Connectivity Hidden in Discrete Experimental EvidenceWANG, Wei-Wei; DANG, Jing-Shuang; ZHENG, Jia-Jia et al.Journal of physical chemistry. C. 2013, Vol 117, Num 5, pp 2349-2357, issn 1932-7447, 9 p.Article

Quantum Chemical Insight into Metallofullerenes M₂C₉₈: M₂C₂@C₉₆ or M₂@C₉₈, Which Will Survive?HONG ZHENG; XIANG ZHAO; WANG, Wei-Wei et al.Journal of physical chemistry. C. 2013, Vol 117, Num 47, pp 25195-25204, issn 1932-7447, 10 p.Article

Dilithioplumbole: A Lead-Bearing Aromatic Cyclopentadienyl AnalogSAITO, Masaichi; SAKAGUCHI, Masafumi; TAJIMA, Tomoyuki et al.Science (Washington, D.C.). 2010, Vol 328, Num 5976, pp 339-342, issn 0036-8075, 4 p.Article

Molecular maximum bond energy structures and maximum bond energy symmetry orbitalsCHANG-GUO ZHAN.Journal of molecular structure. Theochem. 1994, Vol 310, pp 55-66, issn 0166-1280Conference Paper