| 1. |
茂木孝一,酒井嘉子,徐強,相馬芳江, Geometries and Electronic Structures of Group 10 and 11 Metal Carbonyl Cations, [M(CO)n]x+ (Mx+ = Ni2+, Pd2+, Pt2+, Cu+, Ag+, Au+; n = 1-4), Journal of Physical Chemistry.A, 10.1021/jp0220534, 107, 19, 3812-3821, 107巻,3812-3821頁, 2003年, 2003.03. |
| 2. |
酒井嘉子,中井朝和,茂木孝一, Theoretical study of low-lying electronic states of GdO, Molecular. Physics, 10.1080/00268970210158759, 101, 1-2, 117-123, 101巻,No1-2,117-123頁, 2002.10. |
| 3. |
酒井嘉子,小柳三佳,茂木孝一, Theoretical study of adsorption of SO2 on Ni(111) and Cu(111) surfaces, Surface Science, 10.1016/S0039-6028(02)01700-4, 513, 2, 272-282, 513巻, 272-282頁, 2002年, 2002.01. |
| 4. |
M. Torrent,茂木孝一,H. Bach,D.G. Musaev, K. Morokuma, A Density Functional Study of Possible Intermediates of the Reaction of Dioxygen Molecule with Non-Heme Iron Complexes 1:1. N-Side versus O-Side Mechanism with Water-Free Model, The Journal of Physical Chemistry B, 105巻, 8616〜8628頁, 2001年, 2001.01. |
| 5. |
Theoretical Studies on the Mechanism of the Methane to Methanol Conversion Reaction Catalyzed by Methane Monooxygenase: O-Side vs N-Side Mechanisms. |
| 6. |
M. Tsuji,T. Arikawa,Y. Tanaka,茂木孝一, Initial Product-Ion Distributions in Ion Molecule Reactions of CH5+, C2H5+, and C3H5+ with Anilines, J. Mass Spectrum, Soc. Jpn, 49巻, 188−194頁, 2001年, 2001.01. |
| 7. |
N. Yamamoto,K. Ohashi,K. Hino,茂木孝一,H. Sekiya, Density functional studies on aniline dimer cations, Chemical Physics Letters, 10.1016/S0009-2614(01)00925-3, 345, 5-6, 532-538, 345巻, 532-538頁, 2001年, 2001.01. |
| 8. |
N. Yamamoto, K. Hino,茂木孝一,K. Ohashi, H. Sekiya, Hole-burning spectroscopy and ab initio calculations for the aniline dimmer, Chemical Physics Letters, 10.1016/S0009-2614(01)00599-1, 342, 3-4, 417-424, 342巻, 417-424頁, 2001年, 2001.01. |
| 9. |
茂木孝一, Geometry and Electronic Structure of binuclear metal carbonyl cations, [M2(CO)2]2+ and [M2(CO)6]2+ (M=Ni, Pd, Pt), Journal of Molecular Structure(TheoChem), 10.1016/S0166-1280(00)00669-2, 537, 125-138, 537巻, 125〜138頁, 2001年, 2001.01. |
| 10. |
徐強,茂木孝一,酒井嘉子,相馬芳江, Hexacarbonyldiplatinum(I). Synthesis, Spectroscopy, and Density Functional Calculation of the First Homoleptic, Dinuclear Platinum(I) Carbonyl Cation, [{Pt(CO)}2]2+, Formed in concentrated Sulfuric Acid, Journal of American Chemical Society, 122巻,6862〜6870頁, 2000年, 2000.01. |
| 11. |
M. Mattori,茂木孝一,酒井嘉子,T. Isobe, Studies on the Trapping and Detrapping Transition States of Atomic Hydrogen in Octasilsesquioxane Using the Density Functional Theory, B3LYP Method, The Journal of Physical Chemistry A, 10.1021/jp0015269, 104, 46, 10868-10872, 104(46)巻, 10868〜10872頁, 2000年, 2000.01. |
| 12. |
K. Kondo, M. Sano,茂木孝一, Conductivity and Solvation of Li+ Ions of LiPF6 in Propylene Carbonate Solutions:, Journal of Physical Chemistry A, 10.1021/jp000142f, 104, 20, 5040-5044, 104(20)巻, 5040〜5044頁, 2000年, 2000.01. |
| 13. |
H. Basch,茂木孝一,D. G. Musaev,K. Morokuma, Theoretical study for reaction mechanisms of Methane Monooxygenaze (MMO) using (6,6)-coordinate Diiron complex model, Journal of American Chemical Society, 121(31)巻、 7249〜7256頁、1999年, 1999.01. |
| 14. |
酒井嘉子,茂木孝一,三好栄作, Theoretical study of low-lying electronic states of TiCl and ZrCl, Journal of Chemical Physics誌,, 10.1063/1.479701, 111, 9, 3989-3994, 111(9)巻, 3989〜3994頁, 1999年, 1999.01. |
| 15. |
M. Tanaka,S. Matsumoto,S. Kashino,K. Mogi, Thermochromism of the Crystalline Charge Transfer Complex of N-Salicylidene-2- Aminopyradine with 1,3,5-Trinitrobenzene, Bulletin of the Chemical Society of Japan, 71巻, 2561〜2571頁, 1998年, 1998.01. |
| 16. |
K. Mogi,S. Vyboishchikov,D.G. Musaev,K. Morokuma, Ethylene Polymerization by Zirconocene Catalysis, Transition state Modeling for Catalysis, 98巻, 112頁, 1998年, 1998.01. |
| 17. |
ESR measurements of C60- anion crystals. |
| 18. |
S. Kondo,K. Tokuhashi,H. Nagai,茂木孝一, Ab initio Energetic Calculations of Elementary Reactions Relevant to Low- Temperature Silane Oxidation by Gaussian-2 Theory, Journal of Physical Chemistry.A, 101(34)巻, 6015〜6022頁, 1997年, 1997.01. |
| 19. |
M. Tanaka, H. Hayashi,S. Matsumoto,茂木孝一, Thermochromism of the Crystals of 2,3-Diphenylthio-1,4 Naphtoquinone, Bulletin of the Chemical Society of Japan, 70(2)巻, 329〜337頁, 1997年, 1997.01. |
| 20. |
H. Hayashi, Thermochromism of the crystals of 2,3-di(p-chlorophenylthio)-1,4-naphthoquinone, MOLECULAR CRYSTALS AND LIQUID CRYSTALS SCIENCE AND TECHNOLOGY SECTION, 285巻, 627〜632頁, 1996年, 1997.01. |
| 21. |
茂木孝一,M. Tanaka,H. Hayashi, Teoretical Analysis of the IR and Visible Absorption SpectralChange by the Phase Transition of the Crystals of 2,3-Diphenylthio- and 2,3-Di(p-chloro- thiophenyl)-1,4-Naphthoquinones, Molecular cystals and Liquid Crystals SCIENCE AND TECHNOLOGY SECTION, 285巻, 639〜644頁, 1996, 1996.01. |
| 22. |
H. Murata,茂木孝一, Novel Regio- and Stereoselective Synthesis of 6-Substituted Pteridines and Naturally Occurring L-erythro Bioterin, Synthesis, 3巻, 303頁, 1992年, 1992.01. |
| 23. |
M. Sugiura, Regiospecific Nitration of Quinoline and Isoquinoline through the Reissert Compounds, Chem. Parm. Bull., 40巻, 2262〜2266頁, 1992年, 1992.01. |
| 24. |
K. Hirao,茂木孝一, Floating Functions Satisfying the Hellman-Feynman Theorem: Single Floating Scheme, Journal of Computational Chemistry, 13巻, 457〜467頁, 1992年, 1992.01. |
| 25. |
茂木孝一,T. Komine,K. Hirao, A Theoretical study of the dipole moment of N2O and the weakly bound complexes formed by N2O, Journal of Chemical Physics, 95(12)巻, 8999〜9008頁, 1991年, 1992.12. |
