Pure and Applied Chemistry

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• Nagase Shigeru: Theory and Calculations of Molecules Containing Heavier Main Group Elements and Fullerenes Encaging Transition Metals: Interplay with Experiment. Bull. Chem. Soc. Jpn. 2014, 87, 167. <http://dx.doi.org/10.1246/bcsj.20130266>
• Sheka E. F., Razbirin B. S., Nelson D. K.: Continuous Symmetry of C₆₀ Fullerene and Its Derivatives. J Phys Chem A 2011, 115, 3480. <http://dx.doi.org/10.1021/jp109128v>
• NAGASE S.: ChemInform Abstract: Theoretical Study of Heteroatom-Containing Compounds. From Aromatic and Polycyclic Molecules to Hollow Cage Clusters. ChemInform 2010, 24, no. <http://dx.doi.org/10.1002/chin.199326320>
• Lee Vladimir Ya., Sekiguchi Akira: Cyclic polyenes of heavy group 14 elements: new generation ligands for transition-metal complexes. Chem Soc Rev 2008, 37, 1652. <http://dx.doi.org/10.1039/b800580j>
• Mazzone Anna Maria: The Structural and Electronic Properties of Tin-Based Heteroatom Clusters Studied by the Density Functional Theory. J Clust Sci 2007, 18, 797. <http://dx.doi.org/10.1007/s10876-007-0134-9>
• Mazzone A M: Small tin oxide grains: structural and electronic properties evaluated using the density functional theory. J Phys Condens Matter 2007, 19, 026214. <http://dx.doi.org/10.1088/0953-8984/19/2/026214>
• Mazzone A. M., Morandi V.: The structural and electronic properties of compound SnmOn clusters studied by the Density Functional Theory. Eur Phys J B 2006, 51, 307. <http://dx.doi.org/10.1140/epjb/e2006-00227-5>
• Li B.-X., Liu J.-H., Zhan S.-C.: Stability of Si70 cage structures. Eur Phys J D 2005, 32, 59. <http://dx.doi.org/10.1140/epjd/e2004-00173-4>
• Nair Nisanth N., Bredow Thomas, Jug Karl: Molecular dynamics implementation in MSINDO: Study of silicon clusters. J Comput Chem 2004, 25, 1255. <http://dx.doi.org/10.1002/jcc.20005>
• Jug Karl, Bredow Thomas: Models for the treatment of crystalline solids and surfaces. J Comput Chem 2004, 25, 1551. <http://dx.doi.org/10.1002/jcc.20080>
• Sheka Elena F.: Odd electrons and covalent bonding in fullerenes. Int J Quantum Chem 2004, 100, 375. <http://dx.doi.org/10.1002/qua.20015>
• Sheka Elena F.: Fullerenes as polyradicals. Future Generat Comput Syst 2004, 20, 749. <http://dx.doi.org/10.1016/j.future.2003.11.025>
• Sheka Elena F.: Fullerenes as polyradicals. centr eur j phys 2004, 2, 160. <http://dx.doi.org/10.2478/BF02476279>
• Chen Zhongfang, Jiao Haijun, Seifert Gotthard, Horn Anselm H. C., Yu Dengke, Clark Tim, Thiel Walter, Von Ragué Schleyer Paul: The structure and stability of Si₆₀ and Ge₆₀ cages: A computational study. J Comput Chem 2003, 24, 948. <http://dx.doi.org/10.1002/jcc.10266>
• Unno Masafumi, Matsumoto Takayoshi, Mochizuki Kikuo, Higuchi Koichi, Goto Midori, Matsumoto Hideyuki: Structure and oxidation of octakis(tert-butyldimethylsilyl)octasilacubane. J Organomet Chem 2003, 685, 156. <http://dx.doi.org/10.1016/S0022-328X(03)00288-2>
• Sun Q., Wang Q., Jena P., Waterman S., Kawazoe Y.: First-principles studies of the geometry and energetics of the Si_{36} cluster. Phys Rev A 2003, 67, 063201. <http://dx.doi.org/10.1103/PhysRevA.67.063201>
• T��rker L.: Theoretical aspects of Si60 structure having endohedral beryllium species, Be and Be+2. Journal of Molecular Structure: THEOCHEM 2001, 548, 185. <http://dx.doi.org/10.1016/S0166-1280(01)00524-3>
• Li Bao-xing, Cao Pei-lin, Zhou Xu-yan: Distorted cage structures of Si36 cluster. Lett A 2001, 288, 41. <http://dx.doi.org/10.1016/S0375-9601(01)00533-3>
• Li Bao-xing, Cao Pei-lin: J Phys Condens Matter 2001, 13, 10865. <http://dx.doi.org/10.1088/0953-8984/13/48/312>
• Li Bao-xing, Cao Pei-lin, Que Duan-lin: Distorted icosahedral cage structure of Si60 clusters. Phys Rev B 2000, 61, 1685. <http://dx.doi.org/10.1103/PhysRevB.61.1685>
• Ichinohe Masaaki, Matsuno Tadahiro, Sekiguchi Akira: Synthese, Charakterisierung und Kristallstruktur von Cyclotrisilen: ein dreigliedriger Ring mit einer Si-Si-Doppelbindung. Angew Chem 1999, 111, 2331. <http://dx.doi.org/10.1002/(SICI)1521-3757(19990802)111:15<2331::AID-ANGE2331>3.0.CO;2-J>
• TÜrker LemÌ: On the Possibility of Si₆₀ Structure—An AM1 Treatment. Polycyclic Arom Comp 1999, 13, 119. <http://dx.doi.org/10.1080/10406639908020557>
• Li Bao-xing, Jiang Ming, Cao Pei-lin: J Phys Condens Matter 1999, 11, 8517. <http://dx.doi.org/10.1088/0953-8984/11/43/315>
• Nagase Shigeru, Kobayashi Kaoru, Akasaka Takeshi, Hughes Jason M., von Nagy-Felsobuki Ellak I., Hiberty P.C.: Recent progress in endohedral dimetallofullerenes. Journal of Molecular Structure: THEOCHEM 1997, 398-399, 221. <http://dx.doi.org/10.1016/S0166-1280(96)05001-4>
• Kaxiras Efthimios: Surface-reconstruction-induced geometries of Si clusters. Phys Rev B 1997, 56, 13455. <http://dx.doi.org/10.1103/PhysRevB.56.13455>
• Kobayashi Kaoru, Nagase Shigeru: Structures and electronic states of endohedral dimetallofullerenes: M2@C80 (M = Sc, Y, La, Ce, Pr, Eu, Gd, Yb and Lu). chem phys letts 1996, 262, 227. <http://dx.doi.org/10.1016/0009-2614(96)01069-X>
• Crespo R., Piqueras M.C., Tomás F.: Ab initio investigation of icosahedral Si60. Synthetic Metal 1996, 77, 13. <http://dx.doi.org/10.1016/0379-6779(96)80047-6>
• Nagase Shigeru, Kobayashi Kaoru, Akasaka Takeshi: Endohedral Metallofullerenes: New Spherical Cage Molecules with Interesting Properties. Bull Chem Soc Jpn 1996, 69, 2131. <http://dx.doi.org/10.1246/bcsj.69.2131>
• Piqueras M.C., Crespo R., Tom��s F.: Electronic structure and bonding in Si70. Journal of Molecular Structure: THEOCHEM 1995, 330, 177. <http://dx.doi.org/10.1016/0166-1280(94)03835-9>
• Fortunelli Alessandro, Stener M., Decleva P., Lisini A., Ou Ming-Chiu, Chu San-Yan: A study of the MBPT correlation corrections within the polarizable continuum model for solvation. Journal of Molecular Structure: THEOCHEM 1995, 357, 117. <http://dx.doi.org/10.1016/0166-1280(95)04263-6>
• Ösawa Shüichi, Harada Masatomi, Ösawa Eiji, Kiran Boggavarapu, Jemmis Eluvathingal D.: (SiC)₆₀' an Indealized Inverse Superatom?. Fullerene Sci Technol 1995, 3, 225. <http://dx.doi.org/10.1080/153638X9508543780>
• Yang Zhong-zhi, Shen Er-zhong, Wang Lu-hong, Slanina Zden��k, Lee Shyi-Long, Kobayashi Kaoru, Nagase Shigeru, Tolosa S., Olivares del Valle F.J.: A scheme for calculating atomic charge distribution in large molecules based on density functional theory and electronegativity equalization. Journal of Molecular Structure: THEOCHEM 1994, 312, 167. <http://dx.doi.org/10.1016/S0166-1280(09)80030-4>
• Kobayashi Kaoru, Miura Hideki, Nagase Shigeru: The heavier group 15 analogues of benzene, cyclobutadiene and their valence isomers (M6 and M4, M = P, As, Sb and Bi). Journal of Molecular Structure: THEOCHEM 1994, 311, 69. <http://dx.doi.org/10.1016/S0166-1280(09)80043-2>
• Slanina Zdeněk, Lee Shyi-Long: A Comparative Study of C₆₀, Si₆₀, and Ge₆₀. Fullerene Sci Technol 1994, 2, 459. <http://dx.doi.org/10.1080/15363839408010481>
• Nagase, Shigeru, Kobayashi, Kaoru, Kudo, Takako: THEORETICAL STUDY OF THE AROMATIC AND POLYHEDRAL COMPOUNDS WITH Ge, Sn AND Pb SKELETONS. MGMC 1994, 17, 171. <http://dx.doi.org/10.1515/MGMC.1994.17.1-4.171>
• Slanina Z., Sun M.-L., Lee S.-L., Adamowicz L.: The Fullerene Neighbours. MRS Proc 1994, 359, 175. <http://dx.doi.org/10.1557/PROC-359-175>
• Kobayashi Kaoru, Nagase Shigeru: A Theoretical Study of the Stability of the Fullerene-Like Cage Structures of Silicon Clusters. Bull Chem Soc Jpn 1993, 66, 3334. <http://dx.doi.org/10.1246/bcsj.66.3334>