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Okumura Mitsutaka

奥村 光隆

Graduate School of Science Department of Chemistry, Professor

Education

  • - 1994/03, Hokkaido University, Graduate School, Division of Natural Science
  • 1989/04 - 1991/03, Osaka University
  • - 1989, Osaka University, School of Engineering Science Direct Affiliates

Research History

  • 2008/07/01 - Present, Osaka University Graduate School of Science Department of Chemistry, Professor
  • 2008/06 - Present, Department of Chemistry Graduate School fo Science Osaka University, Prof. Mitsutaka Okumura
  • 2007/04/01 - 2008/06/30, Osaka University Graduate School of Science Department of Chemistry, Associate Professor
  • 2003/03 - 2008/06, Osaka Univ. Dept. of Chemistry, Graduate School of Science, Associate Professor
  • 2003/03/01 - 2007/03/31, Osaka University Graduate School of Science Department of Chemistry, Associate Professor
  • 2001/10 - 2003/02, AIST Kansai,Senior Research Scientist
  • 1994/04 - 2001/09, Osaka Research Institute,AIST,MITI,Resercher
  • 2008 - , - 大阪大学大学院理学研究科化学専攻・教授・奧村光隆
  • 2008 - , - Department of Chemistry Graduate School fo Science Osaka University, Prof. Mitsutaka Okumura

Research Areas

  • Nanotechnology/Materials, Basic physical chemistry

Professional Memberships

  • The Cehmical Society of Japan,Catalysis Society of Japan
  • 日本触媒学会
  • 日本化学会

Papers

  • UNO(ULO) active space for multireference calculations on classical and quantum computers. Revisit to the iron-sulfur complexes, Koichi Miyagawa,Mitsuo Shoji,Hiroshi Isobe,Shusuke Yamanaka,Takashi Kawakami,Mitsutaka Okumura,Kizashi Yamaguchi, Chemical Physics Letters, Vol. 746, 2020/05
  • Facile NO-CO elimination over zirconia-coated Cu(1 1 0) surfaces: Further evidence from DFT + U calculations, Hiroaki Koga,Akihide Hayashi,Yoshinori Ato,Kohei Tada,Saburo Hosokawa,Tsunehiro Tanaka,Mitsutaka Okumura, Applied Surface Science, Vol. 508, 2020/04
  • DFT study for selective adsorption of 1,3-dimethyltrisulfane responsible for aged odor in Japanese sake using supported gold nanoparticles, Ayaka Sonoura,Akihide Hayashi,Yoshinori Ato,Hiroaki Koga,Haruno Murayama,Makoto Tokunaga,Mitsutaka Okumura, Chemistry Letters, Vol. 49, No. 3, p. 218-221, 2020
  • Comparison of effective exchange integrals of H-H and H-He-H chains vs. Single molecules: A theoretical study, Kohei Tada,Takashi Kawakami,Yasutaka Kitagawa,Mitsutaka Okumura,Kizashi Yamaguchi,Shingo Tanaka, Chemistry Letters, Vol. 49, No. 2, p. 137-140, 2020
  • Domain-based local pair natural orbital CCSD(T) calculations of fourteen different S<inf>2</inf> intermediates for water oxidation in the Kok cycle of OEC of PSII. Re-visit to one LS-two HS model for the S<inf>2</inf> state, K. Miyagawa,H. Isobe,T. Kawakami,M. Shoji,S. Yamanaka,M. Okumura,T. Nakajima,K. Yamaguchi, Chemical Physics Letters, Vol. 734, 2019/11
  • Spin contamination errors on spin-polarized density functional theory/plane-wave calculations for crystals of one-dimensional materials, Tada Kohei,Tanaka Shingo,Kawakami Takashi,Kitagawa Yasutaka,Okumura Mitsutaka,Yamaguchi Kizashi, APPLIED PHYSICS EXPRESS, Vol. 12, No. 11, 2019/11/01
  • Dynamic Gate Opening of ZIF-8 for Bulky Molecule Adsorption as Studied by Vapor Adsorption Measurements and Computational Approach, Ueda Takahiro,Yamatani Tatsuya,Okumura Mitsutaka, JOURNAL OF PHYSICAL CHEMISTRY C, Vol. 123, No. 45, p. 27542-27553, 2019/11
  • Effect of spin contamination error on surface catalytic reaction: NO reduction by core-shell catalysts, Tada Kohei,Koga Hiroaki,Ato Yoshinori,Hayashi Akihide,Okumura Mitsutaka,Tanaka Shingo, MOLECULAR PHYSICS, Vol. 117, No. 17, p. 2251-2259, 2019/09/02
  • Effect of ceria and zirconia supports on NO reduction over platinum-group metal catalysts: A DFT study with comparative experiments, Koga Hiroaki,Hayashi Akihide,Ato Yoshinori,Tada Kohei,Hosokawa Saburo,Tanaka Tsunehiro,Okumura Mitsutaka, CATALYSIS TODAY, Vol. 332, p. 236-244, 2019/07
  • Theoretical study of aerobic oxidation of alcohols over Au-38 nanocluster by a two-step-modeling approach, Ato Yoshinori,Hayashi Akihide,Koga Hiroaki,Kawakami Takashi,Yamanaka Shusuke,Okumura Mitsutaka, CHEMICAL PHYSICS LETTERS, Vol. 724, p. 115-121, 2019/06
  • Theoretical and computational investigations of geometrical, electronic and spin structures of the CaMn4OX (X=5, 6) cluster in the Kok cycle S-i (i=0-3) of oxygen evolving complex of photosystem II, Yamaguchi Kizashi,Yamanaka Shusuke,Isobe Hiroshi,Shoji Mitsuo,Miyagawa Kouichi,Nakajima Takahito,Kawakami Takashi,Okumura Mitsutaka, PHYSIOLOGIA PLANTARUM, Vol. 166, No. 1, p. 44-59, 2019/05
  • NO-CO Reaction Over Metal-supported Ultrathin Oxide Films: Evaluating Novel Catalysts by Density-functional Theory Calculations, Koga Hiroaki,Tada Kohei,Hayashi Akihide,Ato Yoshinori,Okumura Mitsutaka, JOURNAL OF COMPUTER CHEMISTRY-JAPAN, Vol. 18, No. 1, p. 1-8, 2019/04
  • Extent of Spin Contamination Errors in DFT/Plane-wave Calculation of Surfaces: A Case of Au Atom Aggregation on a MgO Surface, Tada Kohei,Maruyama Tomohiro,Koga Hiroaki,Okumura Mitsutaka,Tanaka Shingo, MOLECULES, Vol. 24, No. 3, 2019/02
  • Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and Poly-Nuclear Transition Metal Systems, Kitakawa Colin K,Maruyama Tomohiro,Oonari Jinta,Mitsuta Yuki,Kawakami Takashi,Okumura Mitsutaka,Yamaguchi Kizashi,Yamanaka Shusuke, MOLECULES, Vol. 24, No. 4, 2019/02
  • UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)(2)O-2(NHCHCO2)(4): Scope and applicability of Heisenberg model, Kawakami Takashi,Miyagawa Koichi,Sharma Sandeep,Saito Toru,Shoji Mitsuo,Yamada Satoru,Yamanaka Shusuke,Okumura Mitsutaka,Nakajima Takahito,Yamaguchi Kizashi, JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol. 40, No. 2, p. 333-341, 2019/01
  • Theoretical Study of Correlations Between the Coordination Structures and Catalytic Activities in Polymer-Stabilized Au Nanocluster Catalysts, Ato Yoshinori,Hayashi Akihide,Koga Hiroaki,Tada Kohei,Kawakami Takashi,Yamanaka Shusuke,Okumura Mitsutaka, JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol. 40, No. 1, p. 222-228, 2019/01
  • Toward a translational molecular ratchet: Face-selective translation coincident with deuteration in a pseudo-rotaxane, Akihito Hashidzume,Akihiro Kuse,Tomoya Oshikiri,Seiji Adachi,Mitsutaka Okumura,Hiroyasu Yamaguchi,Akira Harada, Scientific Reports, Nature Publishing Group, Vol. 8, No. 1, 2018/12/01
  • Selective adsorption of 1,3-dimethyltrisulfane (DMTS) responsible for aged odour in Japanese sake using supported gold nanoparticles., Murayama H,Yamamoto Y,Tone M,Hasegawa T,Kimura M,Ishida T,Isogai A,Fujii T,Okumura M,Tokunaga M, Scientific reports, Vol. 8, No. 1, 2018/10
  • Automated Search of Minimum Free-Energy Path by Umbrella Integration, Mitsuta Yuki,Yamanaka Shusuke,Kawakami Takashi,Okumura Mitsutaka, JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol. 39, No. 23, p. 1913-1921, 2018/09
  • Relative stability between the manganese hydroxide- and oxo-models for water oxidation by CCSD, DMRG CASCI, CASSCF, CASPT2 and CASDFT methods; Importance of static and dynamical electron correlation effects for OEC of PSII, T. Kawakami,K. Miyagawa,H. Isobe,M. Shoji,S. Yamanaka,M. Katouda,T. Nakajima,K. Nakatani,M. Okumura,K. Yamaguchi, Chemical Physics Letters, Elsevier B.V., Vol. 705, p. 85-91, 2018/08/01
  • Theoretical Investigation of Surface Oxidation of NiO/Au Core-Shell Catalyst, Hayashi Akihide,Ato Yoshinori,Tada Kohei,Koga Hiroaki,Kawakami Takashi,Yamanaka Shusuke,Okumura Mitsutaka, E-JOURNAL OF SURFACE SCIENCE AND NANOTECHNOLOGY, Vol. 16, p. 242-246, 2018/06
  • Au Atom Diffusions on Reduced and Cl-Adsorbed Rutile TiO2(110) Surfaces: A DFT, Tada Kohei,Koga Hiroaki,Okumura Mitsutaka,Hayashi Akihide,Ato Yoshinori,Kawakami Takashi,Yamanaka Shusuke, E-JOURNAL OF SURFACE SCIENCE AND NANOTECHNOLOGY, Vol. 16, p. 267-273, 2018/06
  • Estimation of spin contamination error in dissociative adsorption of Au2 onto MgO(0 0 1) surface: First application of approximate spin projection (AP) method to plane wave basis, Kohei Tada,Hiroaki Koga,Mitsutaka Okumura,Shingo Tanaka, Chemical Physics Letters, Elsevier B.V., Vol. 701, p. 103-108, 2018/06/01
  • Clarification of the interaction between Au atoms and the anatase TiO2 (112) surface using density functional theory, Kohei Tada,Hiroaki Koga,Mitsutaka Okumura,Shingo Tanaka, Surface Science, Elsevier B.V., Vol. 670, p. 23-32, 2018/04/01
  • Automated exploration of free energy landscapes based on umbrella integration, Yuki Mitsuta,Takashi Kawakami,Mitsutaka Okumura,Shusuke Yamanaka, International Journal of Molecular Sciences, MDPI AG, Vol. 19, No. 4, 2018/04/01
  • Carbon Monoxide Oxidation by Polyoxometalate-Supported Gold Nanoparticulate Catalysts: Activity, Stability, and Temperature- Dependent Activation Properties, Takuya Yoshida,Toru Murayama,Norihito Sakaguchi,Mitsutaka Okumura,Tamao Ishida,Masatake Haruta, Angewandte Chemie - International Edition, Wiley-VCH Verlag, Vol. 57, No. 6, p. 1523-1527, 2018/02/05
  • Dielectric Jump and Negative Electrostriction in Metallosupramolecular Ionic Crystals, Satoshi Yamashita,Yasuhiro Nakazawa,Shusuke Yamanaka,Mitsutaka Okumura,Tatsuhiro Kojima,Nobuto Yoshinari,Takumi Konno, SCIENTIFIC REPORTS, NATURE PUBLISHING GROUP, Vol. 8, No. 1, 2018/02
  • TiO2 crystal structure dependence of low-temperature CO oxidation catalyzed by Au/TiO2, Kohei Tada,Yasushi Maeda,Hiroaki Koga,Mitsutaka Okumura, Chemistry Letters, Chemical Society of Japan, Vol. 47, No. 2, p. 200-203, 2018
  • Theoretical study on relationship between spin structure and electron conductivity of one-dimensional tri-nickel(II) complex, Yasutaka Kitagawa,Mizuki Asaoka,Yoshiki Natori,Koji Miyagi,Rena Teramoto,Toru Matsui,Yasuteru Shigeta,Mitsutaka Okumura,Masayoshi Nakano, POLYHEDRON, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 136, p. 125-131, 2017/11
  • Quantum mechanics study on synthetic model of copper-containing quercetin 2,4-dioxygenase, Takahiro Numata,Toru Saito,Takashi Kawakami,Shusuke Yamanaka,Mitsutaka Okumura, POLYHEDRON, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 136, p. 45-51, 2017/11
  • Density functional study of the magneto-structural correlations of manganese complexes, [Mn2O2Hn(salpn)(2)](+(2-n)) (n=0-2) from the viewpoint of the protonation modes of the bridging oxygen anions, K. Miyagawa,K. Komi,J. Ohnari,S. Maruyama,S. Yamanaka,T. Saito,T. Kawakami,K. Yamaguchi,M. Okumura, POLYHEDRON, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 136, p. 102-109, 2017/11
  • Assessment of semi-empirical molecular orbital calculations for describing magnetic interactions, Toru Saito,Yasutaka Kitagawa,Takashi Kawakami,Shusuke Yamanaka,Mitsutaka Okumura,Yu Takano, POLYHEDRON, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 136, p. 52-57, 2017/11
  • Ab initio computations of zero-field splitting parameters and effective exchange integrals for single-molecule magnets (Mn-12- and Mn11Cr-acetate clusters), Shinsuke Sano,Takashi Kawakami,Shohei Yoshimura,Mitsuo Shoji,Shusuke Yamanaka,Mitsutaka Okumura,Takahito Nakajima,Kizashi Yamaguchi, POLYHEDRON, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 136, p. 159-169, 2017/11
  • Valence Interconversion of Octahedral Nickel(II/III/IV) Centers, Masahiro Kouno,Nobuto Yoshinari,Naoto Kuwamura,Kohei Yamagami,Akira Sekiyama,Mitsutaka Okumura,Takumi Konno, Angewandte Chemie, Wiley-Blackwell, Vol. 129, No. 44, p. 13950-13954, 2017/10/23
  • Valence Interconversion of Octahedral Nickel(II/III/IV) Centers, Masahiro Kouno,Nobuto Yoshinari,Naoto Kuwamura,Kohei Yamagami,Akira Sekiyama,Mitsutaka Okumura,Takumi Konno, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, WILEY-V C H VERLAG GMBH, Vol. 56, No. 44, p. 13762-13766, 2017/09
  • Chloride-free and water-soluble Au complex for preparation of supported small nanoparticles by impregnation method, Haruno Murayama,Takayuki Hasegawa,Yusuke Yamamoto,Misaki Tone,Moemi Kimura,Tamao Ishida,Tetsuo Honma,Mitsutaka Okumura,Atsuko Isogai,Tsutomu Fujii,Makoto Tokunaga, JOURNAL OF CATALYSIS, ACADEMIC PRESS INC ELSEVIER SCIENCE, Vol. 353, p. 74-80, 2017/09
  • High NOx Reduction Activity of an Ultrathin Zirconia Film Covering a Cu Surface: A DFT Study, Hiroaki Koga,Kohei Tada,Akihide Hayashi,Yoshinori Ato,Mitsutaka Okumura, CATALYSIS LETTERS, SPRINGER, Vol. 147, No. 7, p. 1827-1833, 2017/07
  • Effects of halogens on interactions between a reduced TiO2 (110) surface and noble metal atoms: A DFT study, Kohei Tada,Hiroaki Koga,Akihide Hayashi,Yudai Kondo,Takashi Kawakami,Shusuke Yamanaka,Mitsutaka Okumura, APPLIED SURFACE SCIENCE, ELSEVIER SCIENCE BV, Vol. 411, p. 149-162, 2017/07
  • Theoretical Clarification of the Coexistence of Cl Effects on Au/TiO2: The Interaction between Au Clusters and the TiO2 Surface, and the Aggregation of Au Clusters on the TiO2 Surface, Kohei Tada,Hiroaki Koga,Akihide Hayashi,Yudai Kondo,Takashi Kawakami,Shusuke Yamanaka,Mitsutaka Okumura, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, CHEMICAL SOC JAPAN, Vol. 90, No. 5, p. 506-519, 2017/05
  • UNO DMRG CASCI calculations of effective exchange integrals for m-phenylene-bis-methylene spin clusters, Takashi Kawakami,Shinsuke Sano,Toru Saito,Sandeep Sharma,Mitsuo Shoji,Satoru Yamada,Yu Takano,Shusuke Yamanaka,Mitsutaka Okumura,Takahito Nakajima,Kizashi Yamaguchi, MOLECULAR PHYSICS, TAYLOR & FRANCIS LTD, Vol. 115, No. 17-18, p. 2154-2167, 2017/04
  • Potential of Titania-covered Ag Catalysts for NOx Reduction: A DFT Study, Hiroaki Koga,Kohei Tada,Akihide Hayashi,Yoshinori Ato,Mitsutaka Okumura, CHEMISTRY LETTERS, CHEMICAL SOC JAPAN, Vol. 46, No. 4, p. 456-459, 2017/04
  • Full-valence density matrix renormalisation group calculations on meta-benzyne based on unrestricted natural orbitals. Revisit of seamless continuation from broken-symmetry to symmetry-adapted models for diradicals, Takashi Kawakami,Toru Saito,Sandeep Sharma,Shusuke Yamanaka,Satoru Yamada,Takahito Nakajima,Mitsutaka Okumura,Kizashi Yamaguchi, MOLECULAR PHYSICS, TAYLOR & FRANCIS LTD, Vol. 115, No. 17-18, p. 2267-2284, 2017/04
  • Linear Response Function of Bond-Order, Nayuta Suzuki,Yuki Mitsuta,Mitsutaka Okumura,Shusuke Yamanaka, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, MDPI AG, Vol. 17, No. 11, 2016/11
  • Advances in polymer-stabilized Au nano-cluster catalysis : Interplay of theoretical calculations and experiments, Hiroaki Koga,Kohei Sakata,Yoshinori Ato,Akihide Hayashi,Kohei Tada,Mitsutaka Okumura, CHINESE JOURNAL OF CATALYSIS, SCIENCE PRESS, Vol. 37, No. 10, p. 1588-1593, 2016/10
  • Advances in Gold Catalysis and Understanding the Catalytic Mechanism, Tamao Ishida,Hiroaki Koga,Mitsutaka Okumura,Masatake Haruta, CHEMICAL RECORD, WILEY-V C H VERLAG GMBH, Vol. 16, No. 5, p. 2278-2293, 2016/10
  • Crystalline-Amorphous-Crystalline Transformation in a Highly Brilliant Luminescent System with Trigonal-Planar Gold(I) Centers, Kosuke Igawa,Nobuto Yoshinari,Mitsutaka Okumura,Hiroyoshi Ohtsu,Masaki Kawano,Takumi Konno, SCIENTIFIC REPORTS, NATURE PUBLISHING GROUP, Vol. 6, 2016/05
  • Theoretical Studies on the Magnetic and Conductive Properties of Crystals Containing Open-Shell Trioxotriangulene Radicals, Keiji Kinoshita,Takashi Kawakami,Yasushi Morita,Toru Saito,Shusuke Yamanaka,Mitsutaka Okumura,Kizashi Yamaguchi, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, CHEMICAL SOC JAPAN, Vol. 89, No. 3, p. 315-333, 2016/03
  • Theoretical Investigation for Heterojunction Effects in Polymer-stabilized Au Nanocluster Catalysis: Difference in Catalytic Activity between Au:PVP and Au:PAA., Sakata, K,Ato, Y,Tada, K,Koga, H,Yamanaka, S,Kawakami, T,Saito, T,Okumura, M, Chemistry Letters, CHEMICAL SOC JAPAN, Vol. 45, No. 3, p. 344-346, 2016/03
  • DFT study of catalytic activity of an ultrathin TiO2(110) layer covering Au(112): O-2 activation, CO oxidation, and replacing Au with Ag., Koga, H,Tada, K,Okumura, M, Catalysis Communications, ELSEVIER SCIENCE BV, Vol. 77, p. 79-82, 2016/03
  • Theory of chemical bonds in metalloenzymes XX: magneto-structural correlations in the CaMn4O5 cluster in oxygen-evolving complex of photosystem II, K. Yamaguchi,H. Isobe,M. Shoji,S. Yamanaka,M. Okumura, MOLECULAR PHYSICS, TAYLOR & FRANCIS LTD, Vol. 114, No. 3-4, p. 519-546, 2016/02
  • QM/MM study of hydrolysis of arginine catalysed by arginase, Toru Saito,Takashi Kawakami,Shusuke Yamanaka,Mitsutaka Okumura, MOLECULAR PHYSICS, TAYLOR & FRANCIS LTD, Vol. 114, No. 3-4, p. 431-439, 2016/02
  • Interplay of theoretical calculations and experiments for a study of catalysis by gold, Okumura, M,Haruta, M, Catalysis Today, ELSEVIER SCIENCE BV, Vol. 259, p. 81-86, 2016/01
  • Nearsightedness-related indices of finite systems based on linear response function: one-dimensional cases, Mitsuta, Y,Yamanaka, S,Saito, T,Kawakami, T,Yamaguchi, K,Okumura, M,Nakamura, N, Molecular Physics, TAYLOR & FRANCIS LTD, Vol. 114, No. 3-4, p. 380-388, 2015/09
  • Theoretical investigation for isomerization of allylic alcohols over Au6 cluster., Sakata, K,Koga, H,Ishida, T,Aimoto, J,Tokunaga, M,Okumura, M, Gold Bulletin, SPRINGER HEIDELBERG, Vol. 48, No. 1-2, p. 31-37, 2015/08
  • A Career in Catalysis: Masatake Haruta., Okumura, M,Fujitani, T,Huang, J,Ishida, T, ACS Catalysis, AMER CHEMICAL SOC, Vol. 5, No. 8, p. 4699-4707., 2015/08
  • Theoretical investigation on the Au-anchor site in phosphate-doped Au/Al&lt;inf&gt;2&lt;/inf&gt;O&lt;inf&gt;3&lt;/inf&gt; catalysts, Kohei Tada,Hiroaki Koga,Kohei Sakata,Atsushi Oguni,Toru Saito,Takashi Kawakami,Shusuke Yamanaka,Mitsutaka Okumura, e-Journal of Surface Science and Nanotechnology, Surface Science Society of Japan, Vol. 13, p. 380-384, 2015/07/25
  • Computational Study of Catalytic Reaction of Quercetin 2,4-Dioxygenase, Tom Saito,Takashi Kawakami,Shusuke Yamanaka,Mitsutaka Okumura, JOURNAL OF PHYSICAL CHEMISTRY B, AMER CHEMICAL SOC, Vol. 119, No. 23, p. 6952-6962, 2015/06
  • Theoretical investigation for the optical properties of diphosphine protected Au8 cluster complexes, S. Hayashi,K. Tada,K. Sakata,H. Koga,S. Yamanaka,T. Kawakami,Y. Kitagawa,M. Okumura, Chem. Lett., 2014, 43, 880-882, CHEMICAL SOC JAPAN, Vol. 43, No. 6, p. 880-882, 2015/04
  • Theoretical Study of Electronic Properties of Phenalenyl Radical and Zethrene Diradical Species: Possibility of Triplet Oxygen Adsorption onto Graphene Surface, Keiji Kinoshita,Takashi Kawakami,Shohei Yoshimura,Toru Saito,Yasutaka Kitagawa,Shusuke Yamanaka,Mitsutaka Okumura,Kizashi Yamaguchi, Bull. Chem. Soc. Jpn. 2015, 88, 169-161, CHEMICAL SOC JAPAN, Vol. 88, No. 1, p. 149-161, 2015/04
  • Accurate standard hydrogen electrode potential and applications to the redox potentials of vitamin C and NAD/NADH, T. Matsui,Y. Kitagawa,M. Okumura,Y. Shigeta, J. Phys. Chem. A, 2015, 119, 369-376, AMER CHEMICAL SOC, Vol. 119, No. 2, p. 369-376, 2015/04
  • Synthesis and Catalytic Activity of Crown Jewel-Structured (IrPd)/Au Trimetallic Nanoclusters, Haijun Zhang,Lilin Lu,Keisuke Kawashima,Mitsutaka Okumura,Masatake Haruta,Naoki Toshima, ADVANCED MATERIALS, WILEY-V C H VERLAG GMBH, Vol. 27, No. 8, p. 1383-+, 2015/02
  • Linear response function of the Mayer bond order: an indicator to describe intrinsic chemical reactivity of molecules., Yamanaka, S,Mitsuta, Y,Okumura, M,Yamaguchi, K,Nakamura, H, Molecular Physics, TAYLOR & FRANCIS LTD, Vol. 113, No. 3-4, p. 336-341, 2015/02
  • DFT and TD-DFT studies of electronic structures and one-electron excitation states of a cyanide-bridged molecular square complex, Yasutaka Kitagawa,Mizuki Asaoka,Koji Miyagi,Toru Matsui,Masayuki Nihei,Hiroshi Oshio,Mitsutaka Okumura,Masayoshi Nakano, INORGANIC CHEMISTRY FRONTIERS, CHINESE CHEMICAL SOC, Vol. 2, No. 8, p. 771-779, 2015
  • First Principle Calculations of Effective Exchange Integrals:Comparison between SR (BS) and MR Computational Results, Kizashi Yamaguchi,Satomichi Nishihara,Toni Saito,Shusuke Yamanaka,Yasutaka Kitagawa,Takashi Kawakami,Satoru Yamada,Hiroshi Isobe,Mitsutaka Okumura, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2010 (ICCMSE-2010), AMER INST PHYSICS, Vol. 1642, p. 15-29, 2015
  • DFT study of CO oxidation catalyzed by Au/TiO&lt;inf&gt;2&lt;/inf&gt;: Activity of small clusters, Hiroaki Koga,Kohei Tada,Mitsutaka Okumura, e-Journal of Surface Science and Nanotechnology, Surface Science Society of Japan, Vol. 13, p. 129-134, 2015
  • Density Functional Theory Study of Active Oxygen at the Perimeter of Au/TiO2 Catalysts., Koga, H,Tada, K,Okumura, M, Journal of Physical Chemistry C, AMER CHEMICAL SOC, Vol. 119, No. 46, p. 25967-25916, 2015/01
  • Bistable multifunctionality and switchable strong ferromagnetic-to-antiferromagnetic coupling in a one-dimensional rhodium (I) semiquinonato complex, M. Mitsumi,T. Nishitani,S. Yamasaki,N. Shimada,Y. Komatsu,K. Toriumi,Y. Kitagawa,M. Okumura,Y. Miyazaki,N. J. Gorska,A. Inaba,A. Kanda,N. Hanasaki, J. Am. Chem. Soc. 2014, 136, 7026-7037, AMER CHEMICAL SOC, Vol. 136, No. 19, p. 7026-7037, 2014/10
  • Asymmetric dinuclear bis (dipyrrinato) zinc (ii) complexes: broad absorption and unidirectional quantitative exciton transmission, M. Tsuchiya,R. Sakamoto,S. Kusaka,Y. Kitagawa,M. Okumura,H. Nishihara, Chem. Commun. 2014, 50, 5881-5883, ROYAL SOC CHEMISTRY, Vol. 50, No. 44, p. 5881-5883, 2014/10
  • Theoretical Investigation on Nearsightedness of Finite Model and Molecular Systems Based on Linear Response Function Analysis, Yuki Mitsuta,Shusuke Yamanaka,Kizashi Yamaguchi,Mitsutaka Okumura,Haruki Nakamura, MOLECULES, MDPI AG, Vol. 19, No. 9, p. 13358-13373, 2014/09
  • Colloidal Au single-atom catalysts embedded on Pd nanoclusters, Haijun Zhang,Keisuke Kawashima,Mitsutaka Okumura,Naoki Toshima, JOURNAL OF MATERIALS CHEMISTRY A, ROYAL SOC CHEMISTRY, Vol. 2, No. 33, p. 13498-13508, 2014/09
  • Formation of Gold Clusters on La-Ni Mixed Oxides and Its Catalytic Performance for Isomerization of Allylic Alcohols to Saturated Aldehydes, Tamao Ishida,Jun Aimoto,Akiyuki Hamasaki,Hironori Ohashi,Tetsuo Honma,Takushi Yokoyama,Kohei Sakata,Mitsutaka Okumura,Makoto Tokunaga, CHEMISTRY LETTERS, CHEMICAL SOC JAPAN, Vol. 43, No. 8, p. 1368-1370, 2014/08
  • Facile Preparation of 1,5-Diazacyclooctanes from Unsaturated Imines: Effects of the Hydroxyl Groups on [4+4] Dimerization, Katsunori Tanaka,Risa Matsumoto,Ambara R. Pradipta,Yasutaka Kitagawa,Mitsutaka Okumura,Yoshiyuki Manabe,Koichi Fukase, SYNLETT, GEORG THIEME VERLAG KG, Vol. 25, No. 7, p. 1026-1030, 2014/04
  • DFT calculations for aerobic oxidation of alcohols over neutral Au6 Cluster, K. Sakata,K. Tada,S. Yamada,Y. Kitagawa,T. Kawakami,S. Yamanaka,M. Okumura, MOLECULAR PHYSICS, TAYLOR & FRANCIS LTD, Vol. 112, No. 3-4, p. 385-392, 2014/04
  • DFT and DFT-D studies on molecular structure of doubledecker phthalocyaninato-terbium(III) complex, Y. Kitagawa,T. Kawakami,S. Yamanaka,M. Okumura, MOLECULAR PHYSICS, TAYLOR & FRANCIS LTD, Vol. 112, No. 7, p. 995-1001, 2014/04
  • Theory of chemical bonds in metalloenzymes XIX: labile manganese oxygen bonds of the CaMn4O5 cluster in oxygen evolving complex of photosystem II, K. Yamaguchi,S. Yamanaka,M. Shoji,Y. Kitagawa,T. Kawakami,S. Yamada,M. Okumura, Molecular Physics, TAYLOR & FRANCIS LTD, Vol. 112, No. 3-4, p. 485-507, 2014/02
  • Preparation of Ag-core/Au-shell bimetallic nanoparticles from physical mixtures of Au clusters and Ag ions under dark conditions and their catalytic activity for aerobic glucose oxidation, Haijun Zhang,Naoki Toshima,Takasaki Kaneko,Mitsutaka Okumura, Journal of Alloys and Compounds, ELSEVIER SCIENCE SA, Vol. 586, p. 462-468, 2014/02
  • DFT study of CO oxidation over Au/TiO2(110): The extent of the reactive perimeter zone, Hiroaki Koga,Kohei Tada,Mitsutaka Okumura, CHEMICAL PHYSICS LETTERS, ELSEVIER SCIENCE BV, Vol. 610, p. 76-81, 2014/02
  • DFT calculations for Au adsorption onto a reduced TiO2 (110) surface with the coexistence of Cl, Kohei Tada,Kohei Sakata,Satoru Yamada,Yasutaka Kitagawa,Takashi Kawakami,Shusuke Yamanaka,Mitsutaka Okumura, Molecular Physics, TAYLOR & FRANCIS LTD, Vol. 112, No. 3-4, p. 365-378, 2014/02
  • Theory of chemical bonds in metalloenzymes XVIII. Importance of mixed-valence configurations for Mn5O5, CaMn4O5 and Ca2Mn3O5 clusters revealed by UB3LYP computations. A bio-inspired strategy for artificial photosynthesis (Reprinted from), K. Yamaguchi,Y. Kitagawa,H. Isobe,M. Shoji,S. Yamanaka,M. Okumura, POLYHEDRON, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 66, p. 283-293, 2013/12
  • DFT calculations of effective exchange integrals at the complete basis set limit on oxo-vanadium ring complex, Y. Kitagawa,T. Matsui,N. Yasuda,H. Hatake,T. Kawakami,S. Yamanaka,M. Nihei,M. Okumura,H. Oshio,K. Yamaguchi, Pholyhedron, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 66, p. 97-101, 2013/12
  • A Density Functional Theory Based Protocol to Compute the Redox, T. Matsui,Y. Kitagawa,Y. Shigeta,M. Okumura, 2013/10
  • Photophysical properties of mono- and di-nuclear platinum(II) complexes with the tridentate ligand 2-phenyl-6-(1H-pyrazol-3-yl)-pyridine: A DFT and TDDFT study, Y. Kataoka,Y. Kitagawa,T. Kawakami,M. Okumura, Journal Organometallic Chemistry, ELSEVIER SCIENCE SA, Vol. 743, p. 163-169, 2013/10
  • Crown Jewel catalyst: How neighboring atoms affect the catalytic activity of top Au atoms?, HJ. Zhang,T. Watanabe,M. Okumura,M. Haruta,N. Toshima, Journal of Catalysis, ACADEMIC PRESS INC ELSEVIER SCIENCE, Vol. 305, p. 7-18, 2013/09
  • Novel Formation of Ag/Au Bimetallic Nanoparticles by Physical Mixture of Monometallic Nanoparticles in Dispersions and Their Application to Catalysts for Aerobic Glucose Oxidation, HJ. Zhang,M. Haba,M. Okumura,T. Akita,S. Hasimoto,N. Toshima, Langmuir, AMER CHEMICAL SOC, Vol. 29, No. 33, p. 10330-10339, 2013/08
  • π-conjugated trinuclear group-9 metalladithiolenes with a triphenylene backbone, Ryota Sakamoto,Tetsuya Kambe,Satoru Tsukada,Kenji Takada,Ken Hoshiko,Yasutaka Kitagawa,Mitsutaka Okumura,Hiroshi Nishihara, Inorganic Chemistry, Vol. 52, No. 13, p. 7411-7416, 2013/07/01
  • DFT calculations for chlorine elimination from chlorine-adsorbed gold clusters by hydrogen, K. Tada,K. Sakata,Y. Kitagawa,S. Yamanaka,M. Okumura, Chemical Physics Letters, ELSEVIER SCIENCE BV, Vol. 579, p. 94-99, 2013/07
  • Theory of chemical bonds in metalloenzymes XVIII. Importance of mixed-valence configurations for Mn5O5, CaMn4O5 and Ca2Mn3O5 clusters revealed by UB3LYP computations. A bio-inspired strategy for artificial photosynthesis, K. Yamaguchi,Y. Kitagawa,H. Isobe,M. Shoji,S. Yamanaka,M. Okumura, Polyhedron, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 57, p. 138-149, 2013/06
  • A quantum chemical study on polymerization catalysts for polyesters: Catalytic performance of chelated complexes of titanium, Isamu Shigemoto,Tomonori Kawakami,Mitsutaka Okumura, Polymer, ELSEVIER SCI LTD, Vol. 54, No. 13, p. 3297-3305, 2013/06
  • Theoretical investigation for the stability of the concave-bound cyclopentadienyl iron complex of sumanene, Mitsutaka Okumura,Yasuyuki Nakanishi,Keiji Kinoshita,Satoru Yamada,Yasutaka Kitagawa,Takashi Kawakami,Shunsuke Yamanaka,Toru Amaya,Toshikazu Hirao, International Journal of Quantum Chemistry, Vol. 113, No. 4, p. 437-442, 2013/02/15
  • Combination of approximate spin-projection and spin-restricted calculations based on ONIOM method for geometry optimization of large biradical systems, Y. Kitagawa,N. Yasuda,H. Hatake,T. Saito,Y. Kataoka,T. Matsui,T. Kawakami,S. Yamanaka,M. Okumura,K. Yamaguch, International Journal of Quantum Chemistry, Vol. 113, No. 3, p. 290-295, 2013/02/05
  • The nature of chemical bonds of the CaMn4O5 cluster in oxygen evolving complex of photosystem II: Jahn-Teller distortion and its suppression by Ca doping in cubane structures, K. Yamaguchi,S. Yamanaka,H. Isobe,T. Saito,K. Kanda,Y. Umena,K. Kawakami,JR. Shen,N. Kamiya,M. Okumura,H. Nakamura,M. Shoji,Y. Yoshioka, International Journal of Quantum Chemistry, WILEY-BLACKWELL, Vol. 113, No. 4, p. 453-473, 2013/02
  • Full geometry optimizations of the mixed-valence CaMn4O4X(H2O)(4) (X=OH or O) cluster in OEC of PS II: Degree of symmetry breaking of the labile Mn-X-Mn bond revealed by several hybrid DFT calculations, K. Yamaguchi,H. Isobe,S. Yamanaka,K. Kanda,M. Shoji,Y. Umena,K. Kawakami,JR Shen,N. Kamiya,M. Okumura, International Journal of Quantum Chemistry, WILEY-BLACKWELL, Vol. 113, No. 4, p. 525-541, 2013/02
  • Theory of chemical bonds in metalloenzymes XVI. Oxygen activation by high-valent transition metal ions in native and artificial systems, K. Yamaguchi,M. Shoji,H. Isobe,Y. Kitagawa,S. Yamada,T. Kawakami,S. Yamanaka,M. Okumura, Polyhedron, Vol. 66, p. 228-244, 2013
  • Consistent scheme for computing standard hydrogen electrode and redox potentials, T. Matsui,K. Kitagawa,M. Okumura,Y. Shigeta,S. Sakaki, Journal of Computational Chemistry, WILEY-BLACKWELL, Vol. 34, No. 1, p. 21-26, 2013/01
  • Performance of the coupled cluster and DFT methods for through-space magnetic interactions of nitroxide dimer, T. Saito,T. Watanabe,T. Kawakami,M. Okumura,K. Yamaguchi, Chem. Phsy. Lett., ELSEVIER SCIENCE BV, Vol. 542, p. 19-25, 2012/07
  • Calculation of Magnetic Properties and Spectroscopic Parameters of Manganese Clusters with Density Functional Theory., 2012/06
  • Density Functional Study of Manganese Complexes: Protonation Effects on Geometry and Magnetism., Vol. 26, p. 461-473, 2012/06
  • A quantum chemical study on the thermal degradation reaction of polyesters, I. Shigemoto,T. Kawakami,H. Taiko,M. Okumura, Polymer degradation and Stability, ELSEVIER SCI LTD, Vol. 97, No. 6, p. 941-947, 2012/06
  • An Extremely Bright Heteroleptic Bis(dipyrrinato)zinc(II) Complex, Shinpei Kusaka,Ryota Sakamoto,Yasutaka Kitagawa,Mitsutaka Okumura,Hiroshi Nishihara, CHEMISTRY-AN ASIAN JOURNAL, WILEY-V C H VERLAG GMBH, Vol. 7, No. 5, p. 907-910, 2012/05
  • Role of Perferryl-Oxo Oxidant in Alkane Hydroxylation Catalyzed by Cytochrome P450: A Hybrid Density Functional Study, H. Ishobe,K. Yamaguchi,M. Okumura,J. Shimada, J. Phys. Chem. B, AMER CHEMICAL SOC, Vol. 116, No. 16, p. 4713-4730, 2012/04
  • Theory of Chemical Bonds in Metalloenzymes. XVII. Symmetry Breaking in Manganese Cluster Structures and Chameleonic Mechanisms for the O-O Bond Formation of Water Splitting Reaction, T. Saito,M.Shoji,K. Kanda,H. Isobe,S. Yamanaka,Y. Kitagawa,S. Yamada,T. Kawakami,M. Okumura,K. Yamaguchi, Int. J. Quant. Chem., WILEY-BLACKWELL, Vol. 112, No. 1, p. 121-135, 2012/01
  • Structure and Reactivity of the Mixed-Valence CaMn4O5(H2O)(4) and CaMn4O4(OH)(H2O)(4) Clusters at Oxygen Evolution Complex of Photosystem II. Hybrid DFT (UB3LYP and UBHandHLYP) Calculations, S. Yamanaka,T. Saito,K. Kanda,H. Isobe,Y. Umena,K. Kawakami,J-R, Shen,N. Kamiya,M. Okumura,H. Nakamura,K. Yamaguchi, Int. J. Quant. Chem., WILEY-BLACKWELL, Vol. 112, No. 1, p. 321-343, 2012/01
  • Possible Mechanisms of Water Splitting Reaction Based on Proton and Electron Release Pathways Revealed for CaMn4O5 Cluster of PSII Refined to 1.9 Å X-Ray Resolution., Saito, Toru,Yamanaka, Shusuke,Kanda, Keita,Isobe, Hiroshi,Takano, Yu,Shigeta, Yasuteru,Umena, Yasufumi,Kawakami, Keisuke,Shen, Jian-Ren,Kamiya, Nobuo,Okumura, Mitsutaka,Shoji, Mitsuo,Yoshioka, Yasunori,Yamaguchi, Kizashi, International Journal of Quantum Chemistry, WILEY-BLACKWELL, Vol. 112, No. 1, p. 253-276, 2012/01
  • Heterogeneous Catalysis by Gold., Takashi Takei,Tomoki Akita,Isao Nakamura,Tadahiro Fujitani,Mitsutaka Okumura,Kazuyuki Okazaki,Jiahui Huang,Tamao Ishida,Masatake Haruta, ADVANCES IN CATALYSIS, VOL 55, ELSEVIER ACADEMIC PRESS INC, Vol. 55, p. 1-126, 2012/01
  • Fluorescent azadipyrrinato zinc(II) complex: hybridisation with a dipyrrinato ligand, Ryota Sakamoto,Shinpei Kusaka,Yasutaka Kitagawa,Masa-aki Kishida,Mikihiro Hayashi,Yusuke Takara,Mizuho Tsuchiya,Junko Kakinuma,Takuma Takeda,Keisuke Hirata,Tomoya Ogino,Keisuke Kawahara,Toshiki Yagi,Shu Ikehira,Tomoya Nakamura,Mayuko Isomura,Mikoto Toyama,Saki Ichikawa,Mitsutaka Okumura,Hiroshi Nishihara, DALTON TRANSACTIONS, ROYAL SOC CHEMISTRY, Vol. 41, No. 46, p. 14035-14037, 2012
  • Electronic and Spin Structures of the CaMn4O5(H2O)(4) Cluster in OEC of PSII Refined to 1.9 angstrom X-ray Resolution, S. Yamanaka,K. Kanda,T. Saito,Y. Umena,K. Kawakami,J-R.Shen,N. Kamiya,M. Okumura,H. Nakamura,K. Yamaguchi, Advances in Quantum Chemistry, ELSEVIER ACADEMIC PRESS INC, Vol. 64, p. 121-187, 2012/01
  • Catalytically highly active top gold atom on palladium nanocluster, Haijun Zhang,Tatsuya Watanabe,Mitsutaka Okumura,Masatake Haruta,Naoki Toshima, NATURE MATERIALS, NATURE PUBLISHING GROUP, Vol. 11, No. 1, p. 49-52, 2012/01
  • Symmetry and broken symmetry in molecular orbital description of unstable molecules IV: comparison between single- and multi-reference computational results for antiaromtic molecules, Toru Saito,Satomichi Nishihara,Shusuke Yamanaka,Yasutaka Kitagawa,Takashi Kawakami,Satoru Yamada,Hiroshi Isobe,Mitsutaka Okumura,Kizashi Yamaguchi, THEORETICAL CHEMISTRY ACCOUNTS, SPRINGER, Vol. 130, No. 4-6, p. 749-763, 2011/12
  • Singlet-triplet energy gap for trimethylenemethane, oxyallyl diradical, and related species: single- and multireference computational results, Toru Saito,Satomichi Nishihara,Shusuke Yamanaka,Yasutaka Kitagawa,Takashi Kawakami,Satoru Yamada,Hiroshi Isobe,Mitsutaka Okumura,Kizashi Yamaguchi, THEORETICAL CHEMISTRY ACCOUNTS, SPRINGER, Vol. 130, No. 4-6, p. 739-748, 2011/12
  • Theoretical study on singlet oxygen adsorption onto surface of graphene-like aromatic hydrocarbon molecules, Keiji Kinoshita,Toru Saito,Akira Ito,Takashi Kawakami,Yasutaka Kitagawa,Shusuke Yamanaka,Kizashi Yamaguchi,Mitsutaka Okumura, POLYHEDRON, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 30, No. 18, p. 3249-3255, 2011/11
  • Theoretical studies of host-guest interaction in the cavity of the nanoporous [Rh(2)bza(4)pyz](n) crystal, Takashi Kawakami,Keiji Kinoshita,Akira Ito,Yusuke Kataoka,Yasukata Kitagawa,Shusuke Yamanaka,Kizashi Yamaguchi,Mitsutaka Okumura, POLYHEDRON, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 30, No. 18, p. 3292-3297, 2011/11
  • Theoretical studies of d-d and d-pi-d magnetic interactions in (EDT-TTFVO)(2)FeBr4 crystals, Mao Takenaka,Takashi Kawakami,Akira Ito,Keiji Kinoshita,Yasukata Kitagawa,Shusuke Yamanaka,Kizashi Yamaguchi,Mitsutaka Okumura, POLYHEDRON, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 30, No. 18, p. 3284-3291, 2011/11
  • Ab initio study of magnetic interactions of manganese-oxide clusters, Keita Kanda,Shusuke Yamanaka,Tohru Saito,Takashi Kawakami,Yasutaka Kitagawa,Mitsutaka Okumura,Haruki Nakamura,Kizashi Yamaguchi, POLYHEDRON, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 30, No. 18, p. 3256-3261, 2011/11
  • Does B3LYP correctly describe magnetism of manganese complexes with various oxidation numbers and various structural motifs?, Shusuke Yamanaka,Keita Kanda,Toru Saito,Yasutaka Kitagawa,Takashi Kawakami,Masahiro Ehara,Mitsutaka Okumura,Haruki Nakamura,Kizashi Yamaguchi, Chem. Phys. Lett., ELSEVIER SCIENCE BV, Vol. 519-20, p. 134-140, 2011/11
  • Stable Dispersions of PVP-Protected Au/Pt/Ag Trimetallic Nanoparticles as Highly Active Colloidal Catalysts for Aerobic Glucose Oxidation, H. Zhang,M. Okumura,N. Toshima, J. Phys. Chem. C, AMER CHEMICAL SOC, Vol. 115, No. 30, p. 14883-14891, 2011/09
  • Unique Structural and Electronic Features of Perferryl-Oxo Oxidant in Cytochrome P450, Isobe, H,Yamanaka, S,Okumura, M,Yamaguchi, K,Shimada, J, J. Phys. Chem. B, AMER CHEMICAL SOC, Vol. 115, No. 36, p. 10730-10738, 2011/08
  • Labile electronic and spin states of the CaMn(4)O(5) cluster in the PSII system refined to the 1.9 angstrom X-ray resolution. UB3LYP computational results, Kanda, K,Yamanaka, S,Saito, T,Umena, Y,Kawakami, K,Shem, J-R,Kamiya, N,Okumura, M,Nakamura, H,Yamaguchi, K, CHEMICAL PHYSICS LETTERS, ELSEVIER SCIENCE BV, Vol. 506, No. 1-3, p. 98-103, 2011/08
  • Potential Energy Curve for Ring-Opening Reactions: Comparison Between Broken-Symmetry and Multireference Coupled Cluster Methods, Saito, T,Yasuda, N,Kataoka, Y,Nakanishi, Y,Kitagawa, Y,Kawakami, T,Yamanaka, S,Okumura, M,Yamaguchi, K, J. Phys. Chem. A, AMER CHEMICAL SOC, Vol. 115, No. 22, p. 5625-5631, 2011/07
  • Possible mechanisms for the O-O bond formation in oxygen evolution reaction at the CaMn4O5(H2O)(4) cluster of PSII refined to 1.9 angstrom X-ray resolution, S. Yamanaka,H. Isobe,K. Kanda,T. Saito,Y. Umena,K. Kawakami,J. -R. Shen,N. Kamiya,M. Okumura,H. Nakamura,K. Yamaguchi, CHEMICAL PHYSICS LETTERS, ELSEVIER SCIENCE BV, Vol. 511, No. 1-3, p. 138-145, 2011/07
  • A quantum chemical study on the polycondensation reaction of polyesters: The mechanism of catalysis in the polycondensation reaction, Isamu Shigemoto,Tomonori Kawakami,Hiroshi Taiko,Mitsutaka Okumura, POLYMER, ELSEVIER SCI LTD, Vol. 52, No. 15, p. 3443-3450, 2011/07
  • Theoretical study of absorption spectrum of dirhodium tetracarboxylate complex [Rh2(CH3COO)4(H2O)2] in aqueous solution revisited, Kataoka, Y,Kitagawa, Y,Saito, T,Nakanishi, Y,Miyazaki, Y,Kawakami, T,Okumura, M,Mori, W,Yamaguchi, K, SUPRAMOLECULAR CHEMISTRY, TAYLOR & FRANCIS LTD, Vol. 23, No. 3-4, p. 329-336, 2011/06
  • Electron Conductivity in Modified Models of Artificial Metal-DNA Using Green's Function-Based Elastic Scattering Theory., Nakanishi, Y,Matsui, T,Kitagawa, Y,Shigeta, Y,Saito, T,Kataoka, Y,K awakami, T,Okumura, M,Yamaguchi, K, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, CHEMICAL SOC JAPAN, Vol. 84, No. 4, p. 366-375, 2011/06
  • UNO- and ULO-MRCC(Mk), AP-UCC and AP-UBD Approaches to Diradical Systems, S. Nishihara,S. Yamanaka,T. Saito,Y. Kitagawa,T. Kawakami,M. Okumura,K. Yamaguchi, Int. J. Quant. Chem., WILEY-BLACKWELL, Vol. 110, No. 15, p. 3015-3026, 2011/04
  • Theory of Chemical Bonds in Metalloenzymes. XV. Local Singlet and Triplet Diradical Mechanisms for Radical Coupling Reactions in the Oxygen Evolution Complex, K. Yamaguchi,M. Shoji,T. Saito,H. Isobe,S. Nishihara,K. Koizumi,S. Yamada,T. Kawakami,Y. Kitagawa,S. Yamanaka,M. Okumura, Int. J. Quant. Chem., WILEY-BLACKWELL, Vol. 110, No. 15, p. 3101-3128, 2011/04
  • Theory of Chemical Bonds in Metalloenzymes. XIV. Correspondence Between Magnetic Coupling Mode and Radical Coupling Mechanism in Hydroxylations with Methane Monooxygenase and Related Species, T. Saito,M. Shoji,H. Isobe,S. Yamanaka,Y. Kitagawa,S. Yamada,T. Kawakami,M. Okumura,K. Yamaguchi, Int. J. Quant. Chem., WILEY-BLACKWELL, Vol. 110, No. 15, p. 2955-2981, 2011/04
  • Theoretical Study on the Electronic Configurations and Nature of Chemical Bonds of Dirhodium Tetraacetato Complexes [Rh2(CH3COO)4(L)2] (L = H2O, Free): Broken Symmetry Approach, Y. Kataoka,Y. Kitagawa,T Saito,Y. Nakanishi,T. Matsui,K. Sato,Y. Miyazaki,T. Kawakami,M. Okumura,W. Mori,K. Yamaguchi, Bull. Chem. Soc. Jpn., CHEMICAL SOC JAPAN, Vol. 83, No. 12, p. 1481-1488, 2011/04
  • Multireference Character of 1,3-Dipolar Cycloaddition of Ozone with Ethylene and Acrylonitrile, T. Saito,S. Nishihara,Y. Kataoka,Y. Nakanishi,Y. Kitagawa,T. Kawakami,S. Yamanaka,M. Okumura,K. Yamaguchi, J. Phys. Chem. A, AMER CHEMICAL SOC, Vol. 114, No. 45, p. 12116-12123, 2011/04
  • MkMRCC, APUCC, APUBD calculations of didehydronated species: comparison among calculated through-bond effective exchange integrals for diradicals, T. Saito,S. Nishihara,S. Yamanaka,Y. Kitagawa,T. Kawakami,M. Okumura,K. Yamaguchi, Mol. Phys., TAYLOR & FRANCIS LTD, Vol. 108, No. 19-20, p. 2533-2541, 2011/04
  • MkMRCC, APUCC and APUBD approaches to 1,n-didehydropolyene diradicals: the nature of through-bond exchange interactions, S. Nishihara,T. Saito,S. Yamanaka,Y. Kitagawa,T. Kawakami,M. Okumura,K. Yamaguchi, Mol. Phys., TAYLOR & FRANCIS LTD, Vol. 108, No. 19-20, p. 2559-2578, 2011/04
  • DFT Calculations for the Heterojunction Effect Between Metal Clusters and the Stabilizer Molecules, M. Okumura,Y. Kitagawa,T. Kawakami, Int. J. Quant. Chem., WILEY-BLACKWELL, Vol. 110, No. 15, p. 2903-2911, 2011/04
  • Development of approximately spin projected energy derivatives for biradical systems, Y. Kitagawa,T. Saito,Y. Nakanishi,Y. Kataoka,T. Matsui,T. Kawakami,M. Okumura,K. Yamaguchi, Int. J. Quant. Chem., WILEY-BLACKWELL, Vol. 110, No. 15, p. 3053-3060, 2011/04
  • A broken-symmetry study on the automerization of cyclobutadiene. Comparison with UNO- and DNO-MRCC methods, T. Saito,S. Nishihara,Y. Kitagawa,T. Kawakami,S. Yamanaka,M. Okumura,K. Yamaguchi, Chem. Phys. Lett., ELSEVIER SCIENCE BV, Vol. 498, No. 4-6, p. 253-258, 2011/04
  • Theoretical study of intra- and inter-chain magnetic interactions in [Ni(chxn)2Br]Br2, Y. Kitagawa,Y. Nakanishi,Y. Kataoka,T. Saito,N. Yasuda,T. Kawakami,S. Yamanaka,M. Okumura,K. Yamaguchi, Polyhedron, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 30, No. 18, p. 3116-3120, 2011/04
  • Theoretical studies on the structural and magnetic property of arginase active site, T. Saito,Y. Kataoka,Y. Nakanishi,Y. Kitagawa,T. Kawakami,S. Yamanaka,M. Okumura,K. Yamaguchi, Suplamol. Chem., TAYLOR & FRANCIS LTD, Vol. 23, No. 1-2, p. 22-28, 2011/04
  • Theoretical studies on the electronic structure of the synthetic complex of soluble methanemonooxygenase intermediate Q, T. Saito,Y. Kataoka,Y. Nakanishi,Y. Kitagawa,T. Kawakami,S. Yamanaka,M. Okumura,K. Yamaguchi, Suplamol. Chem., TAYLOR & FRANCIS LTD, Vol. 23, No. 1-2, p. 83-87, 2011/04
  • Broken-symmetry natural orbital (BSNO)-Mk-MRCC study on the exchange coupling in the binuclear copper(II) compounds, T. Saito,N. Yasuda,S. Nishihara,S. Yamanaka,Y. Kitagawa,T. Kawakami,M. Okumura,K. Yamaguchi, Chem. Phys. Lett, ELSEVIER SCIENCE BV, Vol. 505, No. 1-3, p. 11-15, 2011/04
  • Modification of MOF catalysts by manipulation of counter-ions: experimental and theoretical studies of photochemical hydrogen production from water over microporous diruthenium (II, III) coordination polymers, Yusuke Kataoka,Yuhei Miyazaki,Konomi Sato,Toru Saito,Yasuyuki Nakanishi,Yasutaka Kiatagwa,Takashi Kawakami,Mitsutaka Okumura,Kizashi Yamaguchi,Wasuke Mori, SUPRAMOLECULAR CHEMISTRY, TAYLOR & FRANCIS LTD, Vol. 23, No. 3-4, p. 287-296, 2011
  • Theoretical calculations of magnetic properties of the alpha-, beta-, gamma- and delta-phases of p-NPNN, M. Okumura,Y. Nishimura,Y. Kitagawa,T. Kawakami,K. Yamaguchi, Polyhedron, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 28, No. 9-10, p. 1768-1775, 2010/10
  • Which hybrid GGA DFT is suitable for Cu2O2 systems if the spin contamination error is removed?, T. Saito,Y. Kataoka,Y. Nakanishi,T. Matsui,Y. Kitagawa,T. Kawakami,M. Okumura,K. Yamaguchi, Chemical Physics, ELSEVIER SCIENCE BV, Vol. 368, No. 1-2, p. 1-6, 2010/10
  • Sequence-Dependent Proton-Transfer Reaction in Stacked GC Pair III: The Influence of Proton Transfer to Conductivity., Y. Nakanishi,T. Matsui,Y. Shigeta,Y. Kitagawa,T. Saito,Y. Kataoka,T. Kawakami,M. Okumura,K. Yamaguchi, International Journal of Quantum Chemistry, JOHN WILEY & SONS INC, Vol. 110, No. 12, p. 2221-2230, 2010/10
  • Reinvestigation of the Reaction of Ethylene and Singlet Oxygen by the Approximate Spin Projection Method. Comparison with Multireference Coupled-Cluster Calculations., Saito,S. Nishihara,Y. Kataoka,Y. Nakanishi,Y. Kitagawa,T. Kawakami,S. Yamanaka,M. Okumura,K. Yamaguchi, Journal of Physical Chemistry A, AMER CHEMICAL SOC, Vol. 114, No. 30, p. 7967-7974, 2010/10
  • Photocatalytic Hydrogen Production from Water Using Heterogeneous Two-dimensional Rhodium Coordination Polymer [Rh-2(p-BDC)(2)](n). Y. Kataoka, K. Sato, Y. Miyazaki, Y. Suzuki, H. Tanaka, Y. Kitagawa, T. Kawakami, M. Okumura, W. Mori, Y. Kataoka,K. Sato,Y. Miyazaki,Y. Suzuki,H. Tanaka,Y. Kitagawa,T. Kawakami,M. Okumura,W. Mori, Chemstry Letters, CHEMICAL SOC JAPAN, Vol. 39, No. 4, p. 358-359, 2010/10
  • Hydrogen Production from Water Using Novel Three-dimensional Interpenetrated Zn-Pd Coordination Polymer., Y. Miyazaki,Y. Kataoka,Y. Kitagawa,M. Okumura,W. Mori, Chemstry Letters, CHEMICAL SOC JAPAN, Vol. 39, No. 8, p. 878-880, 2010/10
  • Theoretical Investigation for the Catalytic Activities of Precious Metal Clusters, OKUMURA MITSUTAKA, 触媒学会, Vol. 52, No. 4, p. 255-261, 2010/06
  • Spin Contamination Error in Optimized Geometry of Singlet Carbene ((1)A(1)) by Broken-Symmetry Method, Yasutaka Kitagawa,Toru Saito,Yasuyuki Nakanishi,Yusuke Kataoka,Toru Matsui,Takashi Kawakami,Mitsutaka Okumura,Kizashi Yamaguchi, JOURNAL OF PHYSICAL CHEMISTRY A, AMER CHEMICAL SOC, Vol. 113, No. 52, p. 15041-15046, 2009/12
  • Transition state optimization based on approximate spin-projection (AP) method, T. Saito,S. Nishihara,Y. Kataoka,Y. Nakanishi,T. Matsui,Y. Kitagawa,T. Kawakami,M. Okumura,K. Yamaguchi, Chemical Physics Letters, ELSEVIER SCIENCE BV, Vol. 483, No. 1-3, p. 168-171, 2009/10
  • Theory of chemical bonds in metalloenzymes XII: Electronic and spin structures of metallo-oxo and isoelectronic species and spin crossover phenomena in oxygenation reactions, K. Yamaguchi,M. Shoji,H. Isobe,S. Yamanaka,J. Shimada,Y. Kitagawa,M. Okumura, Polyhedron, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 28, No. 9-10, p. 2044-2052, 2009/10
  • Theory of Chemical Bonds in Metalloenzymes XIII: Singlet and Triplet Diradical Mechanisms of Hydroxylations With Iron-Oxo Species and P450 are Revisited, K. Yamaguchi,S. Yamanaka,H. Isobe,M. Shoji,T. Saito,Y. Kitagawa,M. Okumura,J. Shimada, International Journal of Quantum Chemistry, WILEY-BLACKWELL, Vol. 109, No. 15, p. 3723-3744, 2009/10
  • Theoretical study of magnetic interaction between C-60 anion radicals, Y. Kitagawa,Y. Nakanishi,T. Saito,K. Koizumi,M. Shoji,S. Yamada,T. Kawakami,M. Okumura,K. Yamaguchi, POLYHEDRON, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 28, No. 9-10, p. 1750-1753, 2009/10
  • Theoretical studies on magnetic interactions between Cu(II) ions in salen nucleobases, Y. Nakanishi,Y. Kitagawa,Y. Shigeta,T. Saito,T. Matsui,H. Miyachi,T. Kawakami,M. Okumura,K. Yamaguchi, Polyhedron, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 28, No. 9-10, p. 1945-1949, 2009/10
  • Theoretical studies on magnetic interactions between Cu(II) ions in hydroxypyridone nucleobases., Y. Nakanishi,Y. Kitagawa,Y. Shigeta,T. Saito,T. Matsui,H. Miyachi,T. Kawakami,M. Okumura,K. Yamaguchi, Polyhedron, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 28, No. 9-10, p. 1714-1717, 2009/10
  • Theoretical studies on electronic structures and magnetic interactions of K-4[Pt-2(pop)(4)X] center dot 2H(2)O (X = Cl, Br) complexes., Y. Kitagawa,M. Ito,Y. Nakanishi,T. Saito,S. Yamada,T. Kawakami,M. Okumura,K. Yamaguchi, Polyhedron, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 28, No. 9-10, p. 1668-1671, 2009/10
  • Theoretical investigation of the interaction between oxygen molecules and small Au clusters using approximately spin-projected geometry optimization (AP-opt) method, M. Okumura,Y. Kitagawa,H. Yabushita,T. Saito,T. Kawakami, Catalysis Today, ELSEVIER SCIENCE BV, Vol. 143, No. 3-4, p. 282-285, 2009/10
  • Theoretical calculations of the pressure effect for the beta-phase of p-NPNN, M. Okumura,Y. Kitagawa,T. Kawakami,K. Yamaguchi, Polyhedron, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 28, No. 9-10, p. 1898-1902, 2009/10
  • Theoretical Studies on Sulfur and Metal Cation (Cu(II), Ni(II), Pd(II), and Pt(II))-Containing Artificial DNA, T. Matsui,H. Miyachi,Y. Nakanishi,Y. Shigeta,T. Sato,Y. Kitagawa,M. Okumura,K. Hirao, Journal of Physical Chemistry B, AMER CHEMICAL SOC, Vol. 113, No. 38, p. 12790-12795, 2009/10
  • Theoretical Studies on Chemical Bonding Between Cu(II) and Oxygen Molecule in Type 3 Copper Proteins, Saito,Y. Kataoka,Y. Nakanishi,T. Matsui,Y. Kitagawa,T. Kawakami,M. Okumura,K. Yamaguchi, nternational Journal of Quantum Chemistry, JOHN WILEY & SONS INC, Vol. 109, No. 15, p. 3649-3658, 2009/10
  • Theoretical Investigation of Thermal Decomposition of Peroxidized Coelenterazines with and without External Perturbations., H. Isobe,S. Yamanaka,M. Okumura,K. Yamaguchi, Journal of Physical Chemistry A, AMER CHEMICAL SOC, Vol. 113, No. 52, p. 15171-15187, 2009/10
  • Symmetry and Broken-Symmetry in Molecular Orbital Descriptions of Unstable Molecules. 3. The Nature of Chemical Bonds of Spin Frustrated Systems, T. Kawakami,R. Takeda,S. Nishihara,T. Saito,M. Shoji,S. Yamada,S. Yamanaka,Y. Kitagawa,M. Okumura,K. Yamaguchi, Journal of Physical Chemistry A, AMER CHEMICAL SOC, Vol. 113, No. 52, p. 15281-15297, 2009/10
  • Resonating Coupled-Cluster CI Approach to Ion-Radical Systems: Comparison with the Unrestricted Coupled-Cluster Approach., S. Yamanaka,S. Nishihara,K. Nakata,Y. Yonezawa,M. Okumura,T. Takada,H. Nakamura,K. Yamaguchi, International Journal of Quantum Chemistry, WILEY-BLACKWELL, Vol. 109, No. 15, p. 3811-3818, 2009/10
  • Quantum dynamic simulations for single molecular magnets using anisotropic spin models, T. Kawakami,H. Nitta,M. Takahata,M. Shoji,Y. Kitagawa,M. Nakano,M. Okumura,K. Yamaguchi, Polyhedron, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 28, No. 9-10, p. 2092-2096, 2009/10
  • Hydrogen Dissociation by Gold Clusters, T. Fujitani,I. Nakamura,T. Akita,M. Okumura,M. Haruta, Angewandte Chemie International Edition, WILEY-V C H VERLAG GMBH, Vol. 48, No. 50, p. 9515-9518, 2009/10
  • Extended Hartree-Fock Theory of Chemical Reactions. IX. Diradical and Perepoxide Mechanisms for Oxygenations of Ethylene With Molecular Oxygen and Iron-Oxo Species Are Revisited, K. Yamaguchi,S. Yamanaka,J. Shimada,H. Isobe,T. Saito,M. Shoji,Y. Kitagawa,M. Okumura, International Journal of Quantum Chemistry, WILEY-BLACKWELL, Vol. 109, No. 15, p. 3745-3766, 2009/10
  • Estimation of Effective Exchange Integral Value of Polyradical Systems Based on the Band Calculation, Y. Nakanishi,Y. Kitagawa,T. Saito,Y. Kataoka,T. Matsui,T. Kawakami,M. Okumura,K. Yamaguchi, International Journal of Quantum Chemistry, JOHN WILEY & SONS INC, Vol. 109, No. 15, p. 3632-3640, 2009/10
  • BS DFT and BS HDFT Studies of Cr-Cr Sextuple Bond from the Viewpoint of Electron Correlation Effects, Y. Kitagawa,Y. Nakanishi,T. Saito,T. Kawakami,M. Okumura,K. Yamaguchi, International Journal of Quantum Chemistry, JOHN WILEY & SONS INC, Vol. 109, No. 14, p. 3315-3324, 2009/10
  • Approximately Spin-Projected Hessian for Broken Symmetry Method and Stretching Frequencies of F-2 and Singlet O-2, Y. Kitagawa,T. Saito,Y. Nakanishi,Y. Kataoka,M. Shoji,K. Koizumi,T. Kawakami,M. Okumura,K. Yamaguchi, International Journal of Quantum Chemistry, WILEY-BLACKWELL, Vol. 109, No. 15, p. 3641-3648, 2009/10
  • A resonating broken-symmetry CI study of cationic states of phenalenyl dimeric compounds, S. Nishihara,S. Yamanaka,K. Nakata,Y. Kitagawa,Y. Yonezawa,M. Okumura,H. Nakamura,T. Takada,K. Yamaguchi, Polyhedron, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 28, No. 9-10, p. 1628-1633, 2009/10
  • A kinetic study on the low temperature oxidation of CO over Ag-contaminated Au fine powder, Y. Iizuka,T. Miyamae,T. Miura,M. Okumura,M. Date,M. Haruta, J. Catal, ACADEMIC PRESS INC ELSEVIER SCIENCE, Vol. 262, No. 2, p. 280-286, 2009/10
  • Syntheses, Structures and Solid-State Properties of MMX Mixed-Valence Chains, [Ni-2(II/III)(RCS2)(4)I](infinity) (R = Et, n-Pr and n-Bu): Evidence of a Spin-Peierls Transition, Minoru Mitsumi,Yuji Yoshida,Akihisa Kohyama,Yasutaka Kitagawa,Yoshiki Ozawa,Mototada Kobayashi,Koshiro Toriumi,Makoto Tadokoro,Naoshi Ikeda,Mitsutaka Okumura,Mohamedally Kurmoo, INORGANIC CHEMISTRY, AMER CHEMICAL SOC, Vol. 48, No. 14, p. 6680-6691, 2009/07
  • CHARGE-TRANSFER-INDUCED LUMINESCENCE (CTIL) MECHANISMS OF CHEMI- AND BIOLUMINESCENCE REACTIONS, K. Yamaguchi,H. Isobe,S. Yamanaka,M. Okumura, BIOLUMINESCENCE AND CHEMILUMINESCENCE, WORLD SCIENTIFIC PUBL CO PTE LTD, p. 261-264, 2009
  • THEORETICAL CONSIDERATIONS ON THE ROLES OF HYDROGEN BONDING IN THERMAL DECOMPOSITION OF PEROXIDES, H. Isobe,S. Yamanaka,M. Okumura,K. Yamaguchi, BIOLUMINESCENCE AND CHEMILUMINESCENCE, WORLD SCIENTIFIC PUBL CO PTE LTD, p. 119-122, 2009
  • Theory of chemical bonds in metalloenzymes. VII. Hybrid-density functional theory studies on the electronic structures of P450, M. Shoji,H. Isobe,T. Saito,H. Yabushita,K. Koizumi,Y. Kitagawa,S. Yamanaka,T. Kawakami,M. Okumura,M. Hagiwara,K. Yamaguchi, International Journal of Quantum Chemistry, JOHN WILEY & SONS INC, Vol. 108, No. 4, p. 631-650, 2008/10
  • Theory of Chemical Bonds in Metalloenzymes XI: Full Geometry Optimization and Vibration Analysis of Porphyrin Iron-Oxo Species, M. Shoji,H. Isobe,T. Saito,Y. Kitagawa,S. Yamanaka,T. Kawakami,M. Okumura,K. Yamaguchi, International Journal of Quantum Chemistry, JOHN WILEY & SONS INC, Vol. 108, No. 15, p. 2950-2965, 2008/10
  • Theoretical studies on the structure and effective exchange integral (J(ab)) of an active site in oxyhemocyanin (oxyHc) by using approximately spin-projected geometry optimization (AP-opt) method, T. Saito,Y. Kitagawa,M. Shoji,Y. Nakanishi,M. Ito,T. Kawakami,M. Okumura,K. Yamaguchi, Chemical Physics Letters, ELSEVIER SCIENCE BV, Vol. 456, No. 1-3, p. 76-79, 2008/10
  • Theoretical studies of charge-transfer-induced luminescence in molecular and bimolecular systems, H. Isobe,S. Yamanaka,M. Okumura,K. Yamaguchi, Luminescence, JOHN WILEY & SONS LTD, Vol. 23, No. 2, p. 74-74, 2008/10
  • Theoretical investigation of the magnetic interactions of Ni-9 complexes., M. Shoji,Y. Kitagawa,T. Kawakami,S. Yamanaka,M. Okumura,K. Yamaguchi, Journal of Physical Chemistry A, AMER CHEMICAL SOC, Vol. 112, No. 17, p. 4020-4028, 2008/10
  • Theoretical investigation of the hetero-junction effect in PVP-stabilized Au-13 clusters. The role of PVP in their catalytic activities, M. Okumura,Y. Kitagawa,T. Kawakami,M. Haruta, Chemical Physics Letters, ELSEVIER SCIENCE BV, Vol. 459, No. 1-6, p. 133-136, 2008/10
  • Theoretical Studies on Effects of Hydrogen Bonds Attaching to Cysteine Ligands on 4Fe-4S Clusters, Kitagawa,M. Shoji,T. Saito,Y. Nakanishi,K. Koizumi,T. Kawakami,M. Okumura,K. Yamaguchi, International Journal of Quantum Chemistry, JOHN WILEY & SONS INC, Vol. 108, No. 15, p. 2881-2887, 2008/10
  • N-Bands Hubbard Models. IV. Comparisons of Electron- or Hole-Doped Quaternary Oxypictides LaOMPn Superconductors With Cuprates, K. Yamaguchi,S. Yamanaka,H. Isobe,M. Hagihara,D. Yamaki,M. Nishihara,Y. Kitagawa,T. Kawakami,M. Okumura, International Journal of Quantum Chemistry, WILEY-BLACKWELL, Vol. 108, No. 15, p. 3016-3041, 2008/10
  • DFT Study for the Heterojunction Effect in the Precious Metal Clusters., M. Okumura,M. Kinoshita,H. Yabushita,Y. Kitagawa,T. Kawakami,K. Yamaguchi, International Journal of Quantum Chemistry, WILEY, Vol. 108, No. 15, p. 2888-2895, 2008/10
  • Theoretical considerations on the roles of hydrogen bonding in thermal decomposition of peroxides, H. Isobe,S. Yamanaka,M. Okumura,K. Yamaguchi, LUMINESCENCE, JOHN WILEY & SONS LTD, Vol. 23, No. 2, p. 74-74, 2008/03
  • Geometry optimization method based on approximate spin projection and its application to F-2, CH2, CH2OO, and active site of urease, Yasutaka Kitagawa,Toru Saito,Masahide Ito,Yasuyuki Nakanishi,Mitsuo Shoji,Kenichi Koizumi,Shusuke Yamanaka,Takashi Kawakami,Mitsutaka Okumura,Kizashi Yamaguchi, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, WILEY-BLACKWELL, Vol. 107, No. 15, p. 3094-3102, 2007/12
  • Assignments of the Mossbauer spectra of an inorganic [8fe-7S] complex based on the first-principle calculations, Mitsuo Shoji,Toru Saito,Ryo Takeda,Yasutaka Kitagawa,Takashi Kawakami,Shusuke Yamanaka,Mitutaka Okumura,Kizashi Yamaguchi, CHEMICAL PHYSICS LETTERS, ELSEVIER SCIENCE BV, Vol. 446, No. 1-3, p. 228-232, 2007/09
  • Theory of chemical bonds in metalloenzymes. IX. Theoretical study on the active site of the ribonucleotide reductase and the related species, Shoji, Mitsuo,Isobe, Hiroshi,Takano, Yu,Kitagawa, Yasutaka,Yamanaka, Shusuke,Okumura, Mitsutaka,Yamaguchi, Kizashi, Int. J. Quant. Chem., JOHN WILEY & SONS INC, Vol. 107, No. 15, p. 3250-3265, 2007/08
  • Theoretical study of the change in the magnetism and conductivity of diethylspirobiphenalenyl, Mao Takenaka,Takeshi Taniguchi,Takashi Kawakami,Yasutaka Kitagawa,Mitsutaka Okumura,Kizashi Yamaguchi, CHEMISTRY LETTERS, CHEMICAL SOC JAPAN, Vol. 36, No. 8, p. 1000-1001, 2007/08
  • Theoretical studies on ferromagnetic behavior of [Cr(C-5(CH3)(5))(2)](+)[TCNE](-) and [Mn(C-5(CH3)(5))(2)](+)[TCNQ](-), Kenichi Koizumi,Mitsuo Shoji,Yasutaka Kitagawa,Ryo Takeda,Shusuke Yamanaka,Takashi Kawakami,Mitsutaka Okumura,Kizashi Yamaguchi, POLYHEDRON, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 26, No. 9-11, p. 2135-2141, 2007/06
  • Theoretical studies of radical spin arrangements in the cavity of nano-porous complexes, Takashi Kawakami,Satoshi Takamizawa,Mao Takenaka,Yohei Nishimura,Yasutaka Kitagawa,Mitsutaka Okumura,Wasuke Mori,Kizashi Yamaguchi, POLYHEDRON, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 26, No. 9-11, p. 2367-2374, 2007/06
  • Theoretical studies of d-d magnetic interaction in organic superconductors, Mao Takenaka,Youhei Nishimura,Takashi Kawakami,Yasutaka Kitagawa,Mitsutaka Okumura,Kizashi Yamaguchi, POLYHEDRON, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 26, No. 9-11, p. 2304-2308, 2007/06
  • Ab initio studies on the zero-field splitting parameters of manganese porphyrin complexes, Ryo Takeda,K. Koizumi,M. Shoji,H. Nitta,S. Yamanaka,M. Okumura,K. Yamaguchi, POLYHEDRON, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 26, No. 9-11, p. 2309-2312, 2007/06
  • A GSO-HDFT study of noncollinear spin structures of [2Fe-2S] cluster, Mitsuo Shoji,Kenichi Koizumi,Ryo Takeda,Yasutaka Kitagawa,Shusuke Yamanaka,Mitsutaka Okumura,Kizashi Yamaguchi, POLYHEDRON, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 26, No. 9-11, p. 2335-2341, 2007/06
  • (111) DFT studies of the characteristics of Pd-Pt core/shell clusters, M. Okumura,S. Sakane,Y. Kitagawa,T. Kawakami,N. Toshima,K. Yamaguchi, Polyhedron, SPRINGER, Vol. 34, No. 8-9, p. 737-742, 2007/06
  • DFT studies of interaction of ir cluster with O-2, CO and NO, M Okumura,Y Irie,Y Kitagawa,T Fujitani,Y Maeda,T Kasai,K Yamaguchi, CATALYSIS TODAY, ELSEVIER SCIENCE BV, Vol. 111, No. 3-4, p. 311-315, 2007/05
  • Analytical TEM observation of Au nano-particles on cerium oxide, Tomoki Akita,Mitsutaka Okumura,Koji Tanaka,Masanori Kohyama,Masatake Haruta, CATALYSIS TODAY, ELSEVIER SCIENCE BV, Vol. 117, No. 1-3, p. 62-68, 2007/05
  • First principal calculations of effective exchange integrals for copper oxides and isoelectronic species, K. Yamaguchi,Y. Kitagawa,S. Yamanaka,D. Yamaki,T. Kawakami,M. Okumura,H. Nagao,S. P. Kruchinin, ELECTRON CORRELATION IN NEW MATERIALS AND NANOSYSTEMS, SPRINGER, Vol. 241, p. 223-+, 2007
  • Theoretical study of H2O and O-2 adsorption on Au small clusters, Mitsutaka Okumura,Masatake Haruta,Yasutaka Kitagawa,Kizashi Yamaguchi, GOLD BULLETIN, WORLD GOLD COUNCIL, Vol. 40, No. 1, p. 40-44, 2007
  • A hybrid density-functional study of the one-dimensional ferromagnetic ordering of (BDTA)[Ni(mnt)2], Takeshi Taniguchi,Takashi Kawakami,Youhei Nishimura,Mitsutaka Okumura,Kizashi Yamaguchi, Chem. Phys. Lett., 420 (2006) 397-400, ELSEVIER SCIENCE BV, Vol. 420, No. 4-6, p. 397-400, 2006/04
  • Theoretical study on the electronic structure of [4Fe-4S] cluster, M. Shoji,K. Koizumi,Y. Kitagawa,T. Kawakami,S. Yamanaka,M. Okumura,K. Yamaguchi, RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B, VSP BV-C/O BRILL ACAD PUBL, Vol. 7A-B, p. 499-502, 2006
  • Quantum dynamics in high-spin molecules, spin dendrimers, and spin lattices, M Takahata,M Shoji,H Nitta,R Takeda,S Yamanaka,M Okumura,M Nakano,K Yamaguchi, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, JOHN WILEY & SONS INC, Vol. 105, No. 6, p. 615-627, 2005/12
  • Theoretical study on the magnetic interactions of active site in hemerythrin, M. Shoji,T. Hamamoto,K. Koizumi,H. Isobe,Y. Kitagawa,Y. Takano,S. Yamanaka,M. Okumura,K. Yamaguchi, Polyhedron, 2005, 40, 2701-2707, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 24, No. 16-17, p. 2701-2707, 2005/11
  • Theoretical studies on magnetic interactions between Ni(II) ions in Urease, Y. Maruno,M. Shoji,K. Koizumi,Y. Nishiyama,Y. Kitagawa,T. Kawakami,M. Okumura,K. Yamaguchi, Polyhedron, 2005, 24, 2751-2757, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 24, No. 16-17, p. 2778-2783, 2005/11
  • Theoretical studies on magnetic interactions and charge-dope effects in one-dimensional Ni5 and Ni7 complexes, Y. Kitagawa,M. Shoji,K. Koizumi,T. Kawakami,M. Okumura,K. Yamaguchi, Polyhedron, 2005, 24, 2778-2783, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 24, No. 16-17, p. 2751-2757, 2005/11
  • Theoretical studies on ferrimagnetic behavior of TCNE and manganese porphyrin dimer, K. Koizumi,M. Shoji,Y. Kitagawa,T. Taniguchi,T. Kawakami,M. Okumura,K. Yamaguchi, Polyhedron, 2005, 24, 2720-2725, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 24, No. 16-17, p. 2720-2725, 2005/11
  • Theoretical studies on dissociation of metal-carbon bond in Cobalamin;- formulation and calculation -, Y. Nishiyama,M. Shoji,K. Koizumi,Y. Maruno,Y. Kitagawa,T. Kawakami,M. Okumura,K. Yamaguchi, Polyhedron, 2005, 24, 2745-2750, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 24, No. 16-17, p. 2745-2750, 2005/11
  • Theoretical direct evaluation of inter-dimer J values in BETS salts, T Kawakami,T Taniguchi,M Shoji,Y Kitagawa,M Okumura,K Yamaguchi, POLYHEDRON, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 24, No. 16-17, p. 2382-2388, 2005/11
  • Possibilities of magnetic modifications of DNA wires, sheets and related materials, K Yamaguchi,T Taniguchi,T Kawakami,T Hamamoto,M Okumura, POLYHEDRON, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 24, No. 16-17, p. 2758-2766, 2005/11
  • A theoretical study of zero-field splitting of organic biradicals, M Shoji,K Koizumi,T Hamamoto,T Taniguchi,R Takeda,Y Kitagawa,T Kawakami,M Okumura,S Yamanaka,K Yamaguchi, POLYHEDRON, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 24, No. 16-17, p. 2708-2715, 2005/11
  • Quantum spin correction scheme for ab initio spin-unrestricted solutions: Multiple bonds case, S. Yamanaka,R. Takeda,M. Shoji,Y. Kitagawa,H. Honda,K. Yamaguchi, Int. J. Quant. Chem., 2005, 105, 605-614, 2005/10
  • Theory of chemical bonds in metalloenzymes II: Hybrid-DFT studies in iron-sulfur clusters, M. Shoji,K. Koizumi,Y. Kitagawa,S. Yamanaka,T. Kawakami,M. Okumura,K. Yamaguchi, Int. J. Quant. Chem., 2005, 105, 628-644, JOHN WILEY & SONS INC, Vol. 105, No. 6, p. 628-644, 2005/10
  • Theoretical studies on magnetic interaction in one-dimensional CunBrm (S = 1/2) chains, T. Kawakami,T. Taniguchi,Y. Kitagawa,T. Matsumoto,Y. Kamada,T. Sugimoto,M. Okumura,K. Yamaguchi, Synthetic Metals, 2005, 154, 317-320, ELSEVIER SCIENCE SA, Vol. 154, No. 1-3, p. 317-320, 2005/10
  • Theoretical studies of magnetic interaction in π-radical thiol and Gold hybrid systems, Mitsutaka Okumura,Yasutaka Kitagawa,Takashi Kawakami,Takeshi Taniguchi,Kizashi Yamaguchi, Synthetic Metals, ELSEVIER SCIENCE SA, Vol. 154, No. 1-3, p. 313-316, 2005/10
  • Search for the ground states of Ising spin clusters by using the genetic algorithms, A. Oda,H. Nagao,Y. Kitagawa,Y. Shigeta,M. Shoji,H. Nitta,M. Okumura,K. Yamaguchi, Int. J. Quant. Chem., 2005, 105, 645-654, Vol. 105, No. 6, p. 645-654, 2005/10
  • Possibilities of molecule-based spintoronics of DNA wires, sheets, and related materials, T. Kawakami,T. Taniguchi,T. Hamamoto,Y. Kitagawa,M. Okumura,K. Yamaguchi, Int. J. Quant. Chem., 2005, 105, 655-671, WILEY, Vol. 105, No. 6, p. 655-671, 2005/10
  • Chemical bonding, less screening, and Hund's rule revisited, S. Yamanaka,K. Koizumi,Y. Kitagawa,T. Kawakami,M. Okumura,K. Yamaguchi, Int. J. Quant. Chem., 2005, 105, 687-700, JOHN WILEY & SONS INC, Vol. 105, No. 6, p. 687-700, 2005/10
  • A quantum chemical study of magnetic interactions in phenazine derivatives for chemical or photo-induced organic magnets, Takeshi Taniguchi,Yuji Watazu,Mitsuo Shoji,Takashi Kawakami,Mitsutaka Okumura,Kizashi Yamaguchi, Synthetic Metals, ELSEVIER SCIENCE SA, Vol. 154, No. 1-3, p. 321-324, 2005/10
  • 分子磁性の理論(その12)(MX)n、(MMX)n錯体における金属-金属間相互作用の理論, 北河康隆,山中秀介,奥村光隆,山口兆, 固体物理, 2005, 40, 559-570, アグネ技術センタ-, Vol. 40, No. 8, p. 559-570, 2005/08
  • 分子磁性の理論(その11)金属-金属結合の理論と強相関電子系への展開, 北河康隆,山中秀介,奥村光隆,山口兆, 固体物理, 2005, 40, 471-483, 2005/07
  • 分子磁性の理論(その10)原子・分子系で用いられているKS-DFT/Hybrid DFTの基礎, 山中秀介,北河康隆,奥村光隆,山口兆, 固体物理, 2005, 40, 471-483, アグネ技術センタ-, Vol. 40, No. 6, p. 389-405, 2005/06
  • The interaction of neutral and charged Au clusters with O2, CO and H2, Mitsutaka Okumura,Yasutaka Kitagawa,Masatake Haruta,Kizashi Yamaguchi, Appl. Cat. A, 2005, 291, 37-44, ELSEVIER SCIENCE BV, Vol. 291, No. 1-2, p. 37-44, 2005/06
  • 分子磁性の理論(その9)低遮蔽則とフント則再訪, 山中秀介,北河康隆,奥村光隆,山口兆, 固体物理, 2005, 40, 315-325, アグネ技術センタ-, Vol. 40, No. 5, p. 315-325, 2005/05
  • 分子磁性の理論(その7)遺伝的アルゴリズムのモンテカルロ法への導入, 小田彰史,北河康隆,重田育照,長尾秀実,奥村光隆,山口兆, 固体物理, 2005, 40, 163-175., 2005/03
  • Three-dimensional mesoporous titanosilicates prepared by modified sol-gel method: Ideal gold catalyst supports for enhanced propene epoxidation, Sinha AK,Seelan S,Okumura M,Akita T,Tsubota S,Haruta, J. Phys.Chem.B, AMER CHEMICAL SOC, Vol. 109, No. 9, p. 3956-3965, 2005/03
  • Theory of chemical bonds in metalloenzymes I:Analytical and hybrid-DFT studies on oxo and hydroxo diiron cores, M. Shoji,Y. Nishiyama,Y. Maruno,K. Koizumi,Y. Kitagawa,S. Yamanaka,T. Kawakami,M. Okumura,K. Yamaguchi, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, JOHN WILEY & SONS INC, Vol. 100, No. 6, p. 887-906, 2004/11
  • Theoretical Studies on Electronic States of Rh-C60. Possibility of a Room-temperature Organic Ferromagnet, S. Nakano,Y. Kitagawa,T. Kawakami,M. Okumura,H. Nagao,K. Yamaguchi, Molecules, MOLECULAR DIVERSITY PRESERVATION INTERNATIONAL, Vol. 9, No. 9, p. 792-807, 2004/11
  • Theoretical Studies on Magnetic Interaction in One-dimentional Spin Chains of Hydrogen Atoms (Hn) and Copper Bromide (CunBrm), T. Kawakami,T. Taniguchi,Y. Kitagawa,T. Matsumoto,Y. Kamada,T. Sugimoto,M. Okumura,K. Yamaguchi, Int. J. Quant. Chem., 2004, 100, 907-917, WILEY-BLACKWELL, Vol. 100, No. 6, p. 907-917, 2004/10
  • Theoretical studies on effective exchange integrals by using spin correlation function analysis and magnetic effective density functional (MEDF) method, Y. Kitagawa,S. Yamanaka,R. Takeda,M. Shoji,K. Koizumi,Y. Nishiyama,Y. Maruno,T. Kawakami,M. Okumura,K. Yamaguchi, Int. J. Quant. Chem., 2004, 100, 927-936, JOHN WILEY & SONS INC, Vol. 100, No. 6, p. 927-936, 2004/10
  • The Electronic structure and magnetic propertiy of metal-oxo, porphyrin manganese-oxo and m-oxo-bridged manganese prophyrin dimmer, K. Koizumi,M. Shoji,Y. Nishiyama,Y. Maruno,Y. Kitagawa,K. Soda,S. Yamanaka,M. Okumura,K. Yamaguchi, Int. J. Quant. Chem., 2004, 100, 943-956, JOHN WILEY & SONS INC, Vol. 100, No. 6, p. 943-956, 2004/10
  • Local barrier height of Ir/TiO2 model catalysts, Y.Maeda,T. Akita,M. Okumura, Jpn. J. Appl. Phys, INST PURE APPLIED PHYSICS, Vol. 43, No. 7, p. 4595-4598, 2004/10
  • TEM Observation of the Structure of TiO2 Nanotube and Au/TiO2 Nanotube Catalyst, Tomoki AKITA,Mitsutaka OKUMURA,Koji TANAKA,Kayoko OHKUMA,Masanori KOHYAMA,Tsuguo KOYANAGI,Masakazu DATE,Susumu TSUBOTA,Masatake HARUTA, Surface and Interface Analysis, JOHN WILEY & SONS LTD, Vol. 37, No. 2, p. 265-269, 2004/10
  • Vital Role of Moisture in the Catalysis of Supported Gold Nanoparticles, Masakazu Daté,Mitsutaka Okumura,Susumu Tsubota,Masatake Haruta, Angewandte Chemie, WILEY-V C H VERLAG GMBH, Vol. 43, No. 16, p. 2129-2132, 2004/09
  • Vapor-phase epoxidation of propylene using H2/O2 mixture over gold catalysts supported on non-porous and mesoporous titania-silica: effect of preparation conditions and pretreatments prior to reaction, Caixia Qi,Mitsutaka Okumura,Tomoki Akita,Masatake Haruta, Applied Catalysis A: General, ELSEVIER SCIENCE BV, Vol. 263, No. 1, p. 19-26, 2004/08
  • Structural analyses by TEM of iridium deposited on TiO2 powder and rutile single crystal, T. Akita,M. Okumura,Tanaka K,S.Tsubota, J. Electron Microsc, OXFORD UNIV PRESS, Vol. 53, No. 1, p. 29-35, 2004/07
  • Local Barrier height of Au nanoparticles on a TiO2(110)-(1×2)surface, Y.Maeda,M. Okumura,S. Tsubota,M. Kohyama,M. Haruta, Appl. Surf. Sci., ELSEVIER SCIENCE BV, Vol. 222, No. 1-4, p. 409-414, 2004/05
  • 研究室紹介 理学研究科化学専攻量子化学研究室, 奥村 光隆,川上 貴資,北河 康隆, 生産と技術, 生産技術振興協会, Vol. 56, No. 3, p. 35-38, 2004/04
  • Quantum Chemistry lab., M. Okumura,T. Kawakami,Y. Kitagawa,K. Yamaguchi, 2004/04
  • Effect of surface chemical properties and texture of mesoporous titanosilicates on direct vapor-phase epoxidation of propylene over Au catalysts at high reaction temperature, Caixia Qi,Tomoki Akita,Mitsutaka Okumura,Koji Kuraoka,Masatake Haruta, Applied Catalysis A: General, 253,pp-75-89(2003), ELSEVIER SCIENCE BV, Vol. 253, No. 1, p. 75-89, 2003/12
  • (5) Moisture Effect on CO Oxidation over Supported Gold Catalysts, Masakazu Dat&eacute,Mitsutaka Okumura†,Susumu Tsubota,Masatake Haruta, Proceedings in Gold2003, 2003/09
  • Spin and pseudo spins in theoretical chemistry. A unified view for superposed and entangled quantum systems, K. Yamaguchi,M. Nakano,H. Nagao,M. Okumura,S. Yamanaka,T. Kawakami,D. Yamaki,M. Nishino,Y. Shigeta,Y. Kitagawa,Y. Takano,M. Takahata,R. Takeda, Bulletin of the Korean Chemical Society, Korean Chemical Society, Vol. 24, No. 6, p. 864-880, 2003/06/20
  • Preparation of Supported Gold Catalysts by Gas-Phase Grafting of Gold Acethylacetonate for Low-Temperature oxidation of CO and of H2, M. Okumura,S. Tsubota,M. Haruta, J. Mol. Catal. A-Chem., 199,pp73-84(2003), ELSEVIER SCIENCE BV, Vol. 199, No. 1-2, p. 73-84, 2003/05
  • Spin and pseudo spins in theoretical chemistry. A unified view of superposed and entangled quantum systems, Yamaguchi, Kizashi,Nakano, Masayoshi,Nagao, Hidemi,Okumura Mitsutaka,Yamanaka, Syusuke,Kawakami, Takashi,Yamaki, Daisuke,Nishino, Masamichi,Shigeta, Yasuteru,Kitagawa, Yasutaka,Takano, Yu,Takahata, Masahiro,Takeda, Ryo, Bull. Korean Chem. Soc. 2003, 24, 864-880, WILEY-V C H VERLAG GMBH, Vol. 24, No. 6, p. 864-880, 2003/04
  • Multi-component noble Metal catalysts prepared by sequential deposition precipitation for low temperature decomposition of dioxin, M. Okumura,M. Haruta,X. Wang,O. Kajikawa,O. Okada, Appl. Catal. B:Env. 41,pp43-52(2003), ELSEVIER SCIENCE BV, Vol. 41, No. 1-2, p. 43-52, 2003/04
  • Electron holographic 3-D nano-analysis of Au/TiO2 catalyst at interface, S Ichikawa,T Akita,M Okumura,M Haruta,K Tanaka,M Kohyama, JOURNAL OF ELECTRON MICROSCOPY, OXFORD UNIV PRESS, Vol. 52, No. 1, p. 21-26, 2003
  • Analytical TEM observation of au and ir deposited on rutile TiO2, T Akita,M Okumura,K Tanaka,S Tsubota,M Haruta, JOURNAL OF ELECTRON MICROSCOPY, OXFORD UNIV PRESS, Vol. 52, No. 2, p. 119-124, 2003
  • SEM and RHEED-REM study of au particles deposited on rutile TiO2 (110) by deposition precipitation and gas-phase grafting methods, T Akita,M Okumura,K Tanaka,M Haruta, JOURNAL OF CATALYSIS, ACADEMIC PRESS INC ELSEVIER SCIENCE, Vol. 212, No. 1, p. 119-123, 2002/11
  • STM observations of organometallic complexes on the TiO2(110) and Si(111) surfaces, Y Maeda,M Okumura,M Date,S Tsubota,M Haruta, SURFACE SCIENCE, ELSEVIER SCIENCE BV, Vol. 514, No. 1-3, p. 267-272, 2002/08
  • Hydrogenation of 1,3-butadiene and of crotonaldehyde over highly dispersed Au catalysts, M Okumura,T Akita,M Haruta, CATALYSIS TODAY, ELSEVIER SCIENCE BV, Vol. 74, No. 3-4, p. 265-269, 2002/06
  • CO oxidation below room temperature over Ir/TiO2 catalyst prepared by deposition precipitation method, M Okumura,N Masuyama,E Konishi,S Ichikawa,T Akita, JOURNAL OF CATALYSIS, ACADEMIC PRESS INC ELSEVIER SCIENCE, Vol. 208, No. 2, p. 485-489, 2002/06
  • EPR study of CO and O-2 interaction with supported Au catalysts, M Okumura,JM Coronado,J Soria,M Haruta,JC Conesa, JOURNAL OF CATALYSIS, ACADEMIC PRESS INC, Vol. 203, No. 1, p. 168-174, 2001/10
  • Influence of palladium precursors on methanol synthesis from CO hydrogenation over Pd/CeO2 catalysts prepared by deposition-precipitation method, WJ Shen,Y Ichihashi,H Ando,M Okumura,M Haruta,Y Matsumura, APPLIED CATALYSIS A-GENERAL, ELSEVIER SCIENCE BV, Vol. 217, No. 1-2, p. 165-172, 2001/09
  • Epoxidation of propylene over gold catalysts supported on non-porous silica, CX Qi,T Akita,M Okumura,M Haruta, APPLIED CATALYSIS A-GENERAL, ELSEVIER SCIENCE BV, Vol. 218, No. 1-2, p. 81-89, 2001/09
  • Effect of reduction temperature on structural properties and CO/CO2 hydrogenation characteristics of a Pd-CeO2 catalyst, WJ Shen,Y Ichihashi,H Ando,Y Matsumura,M Okumura,M Haruta, APPLIED CATALYSIS A-GENERAL, ELSEVIER SCIENCE BV, Vol. 217, No. 1-2, p. 231-239, 2001/09
  • DFT studies of interaction between O-2 and Au clusters. The role of anionic surface Au atoms on Au clusters for catalyzed oxygenation, M Okumura,Y Kitagawa,M Haruta,K Yamaguchi, CHEMICAL PHYSICS LETTERS, ELSEVIER SCIENCE BV, Vol. 346, No. 1-2, p. 163-168, 2001/09
  • The influence of the support on the activity and selectivity of Pd in CO hydrogenation, WJ Shen,M Okumura,Y Matsumura,M Haruta, APPLIED CATALYSIS A-GENERAL, ELSEVIER SCIENCE BV, Vol. 213, No. 2, p. 225-232, 2001/05
  • Deposition of gold nanoparticles by use of an organo-gold complex, M Okumura,S Tsubota,M Haruta, PHYSICS AND CHEMISTRY OF CLUSTERS, IMPERIAL COLLEGE PRESS, Vol. 117, p. 307-308, 2001
  • Low-temperature methanol synthesis catalyzed over ultrafine palladium particles supported on cerium oxide, Y Matsumura,WJ Shen,Y Ichihashi,M Okumura, JOURNAL OF CATALYSIS, ACADEMIC PRESS INC, Vol. 197, No. 2, p. 267-272, 2001/01
  • Charge properties of red Argentine soils as an indicator of iron oxide/clay associations, RMT Sanchez,M Okumura,RC Mercadar, AUSTRALIAN JOURNAL OF SOIL RESEARCH, C S I R O PUBLISHING, Vol. 39, No. 2, p. 423-434, 2001
  • Surface reducibility of cerium oxide modified with palladium, Y Matsumura,WJ Shen,Y Ichihashi,Y Morisawa,M Okumura, CHEMISTRY LETTERS, CHEMICAL SOC JAPAN, No. 8, p. 880-881, 2000/08
  • C-SiC-Si gradient films formed on silicon by ion beam assisted deposition at room temperature, K Volz,M Kiuchi,M Okumura,W Ensinger, SURFACE & COATINGS TECHNOLOGY, ELSEVIER SCIENCE SA, Vol. 128, p. 274-279, 2000/06
  • Preparation of supported gold catalysts by liquid-phase grafting of gold acethylacetonate for low-temperature oxidation of CO and of H-2, M Okumura,M Haruta, CHEMISTRY LETTERS, CHEMICAL SOC JAPAN, No. 4, p. 396-397, 2000/04
  • Methanol synthesis from carbon monoxide and hydrogen catalyzed over Pd/CeO2 prepared by the deposition-precipitation method, WJ Shen,Y Ichihashi,M Okumura,Y Matsumura, CATALYSIS LETTERS, BALTZER SCI PUBL BV, Vol. 64, No. 1, p. 23-25, 2000
  • Effect of physical mixing of CsCl with Au/Ti-MCM-41 on the gas-phase epoxidation of propene using H-2 and O-2: Drastic depression of H-2 consumption, BS Uphade,M Okumura,S Tsubota,M Haruta, APPLIED CATALYSIS A-GENERAL, ELSEVIER SCIENCE BV, Vol. 190, No. 1-2, p. 43-50, 2000/01
  • Low-temperature methanol synthesis catalyzed over Pd/CeO2, Y Matsumura,WJ Shen,Y Ichihashi,M Okumura, CHEMISTRY LETTERS, CHEMICAL SOC JAPAN, No. 10, p. 1101-1102, 1999/10
  • No participation of adenosine A1 receptor in acute nephrotoxicity by 4-pentenoic acid administration in dogs, K Miura,M Okumura,S Yamanaka,S Kim,H Iwao, JAPANESE JOURNAL OF PHARMACOLOGY, JAPANESE PHARMACOLOGICAL SOC, Vol. 80, No. 3, p. 223-228, 1999/07
  • Exchange interactions in the genuine organic ferromagnet accompanying pressure-induced ferro- to antiferromagnetic transition, K Takeda,M Mito,T Kawae,H Deguchi,S Takagi,M Okumura,T Kawakami,K Yamaguchi,M Kinoshita, CHEMICAL PHYSICS LETTERS, ELSEVIER SCIENCE BV, Vol. 308, No. 3-4, p. 181-186, 1999/07
  • Theoretical studies of the pressure effects for β-phase of p-NPNN, Mitsutaka Okumura,Takashi Kawakami,Akifumi Oda,Kizashi Yamaguchi,Masaki Mito,Kazuyoshi Takeda, Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, Vol. 335, p. 1335-1344, 1999
  • Deposition of gold nanoparticles on silica by CVD of gold acethylacetonate, M Okumura,S Nakamura,S Tsubota,T Nakamura,M Haruta, PREPARATION OF CATALYSTS VII, ELSEVIER SCIENCE PUBL B V, Vol. 118, p. 277-284, 1998
  • Chemical vapor deposition of gold on Al2O3, SiO2, and TiO2 for the oxidation of CO and of H-2, M Okumura,S Nakamura,S Tsubota,T Nakamura,M Azuma,M Haruta, CATALYSIS LETTERS, BALTZER SCI PUBL BV, Vol. 51, No. 1-2, p. 53-58, 1998
  • Chemical vapor deposition of gold nanoparticles on MCM-41 and their catalytic activities for the low-temperature oxidation of CO and of H-2, M Okumura,S Tsubota,M Iwamoto,M Haruta, CHEMISTRY LETTERS, CHEMICAL SOC JAPAN, No. 4, p. 315-316, 1998
  • The reactivities of dimethylgold(III)beta-diketone on the surface of TiO2 - A novel preparation method for Au catalysts, M Okumura,K Tanaka,A Ueda,M Haruta, SOLID STATE IONICS, ELSEVIER SCIENCE BV, Vol. 95, No. 1-2, p. 143-149, 1997/02
  • Low-temperature decomposition of methanol to carbon monoxide and hydrogen with low activation energy over Pd/ZrO2 catalyst, Y Matsumura,M Okumura,Y Usami,K Kagawa,H Yamashita,M Anpo,M Haruta, CATALYSIS LETTERS, BALTZER SCI PUBL BV, Vol. 44, No. 3-4, p. 189-191, 1997
  • Calculation of magnetization by path integral method .1., H Nagao,H Kawabe,T Kawakami,M Okumura,W Mori,K Nishikawa,K Yamaguchi, MOLECULAR CRYSTALS AND LIQUID CRYSTALS SCIENCE AND TECHNOLOGY SECTION A-MOLECULAR CRYSTALS AND LIQUID CRYSTALS, GORDON BREACH SCI PUBL LTD, Vol. 285, p. 493-498, 1996
  • CASSCF AND CASPT2 CALCULATIONS OF HOLE-DOPED POLYCARBENES - POSSIBILITIES OF ORGANIC FERROMAGNETIC CONDUCTORS AND METALS, S YAMANAKA,T KAWAKAMI,M OKUMURA,K YAMAGUCHI, CHEMICAL PHYSICS LETTERS, ELSEVIER SCIENCE BV, Vol. 233, No. 3, p. 257-265, 1995/02
  • CASSCF AND CASPT2 CALCULATIONS OF HOLE-DOPED AMINES WITH TRIPLET CARBENE GROUPS - POSSIBILITIES OF HIGH-T-C ORGANIC FERRIMAGNETS, S YAMANAKA,M OKUMURA,H NAGAO,K YAMAGUCHI, CHEMICAL PHYSICS LETTERS, ELSEVIER SCIENCE BV, Vol. 233, No. 1-2, p. 88-94, 1995/02
  • FERROMAGNETIC INTERMOLECULAR INTERACTION OF THE CATION-RADICAL OF M-N-METHYLPYRIDINIUM NITRONYL NITROXIDE - A CASSCF STUDY, M OKUMURA,K YAMAGUCHI,K AWAGA, CHEMICAL PHYSICS LETTERS, ELSEVIER SCIENCE BV, Vol. 228, No. 6, p. 575-582, 1994/10
  • ELECTRONIC-STRUCTURES OF POLY-CATIONS AND POLY-ANIONS OF C60 - POSSIBLE MECHANISMS OF ORGANIC FERROMAGNETISM, K YAMAGUCHI,S HAYASHI,M OKUMURA,M NAKANO,W MORI, CHEMICAL PHYSICS LETTERS, ELSEVIER SCIENCE BV, Vol. 226, No. 3-4, p. 372-380, 1994/08
  • THEORETICAL-STUDIES OF EFFECTIVE EXCHANGE INTERACTIONS BETWEEN MOLECULAR OXYGENS POSSIBILITY OF HALDANE SYSTEMS, M OKUMURA,S YAMANAKA,W MORI,K YAMAGUCHI, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, ELSEVIER SCIENCE BV, Vol. 116, p. 177-183, 1994/07
  • EHF THEORY OF CHEMICAL-REACTIONS .4. UNO CASSCF, UNO CASPT2 AND R(U)HF COUPLED-CLUSTER (CC) WAVE-FUNCTIONS, S YAMANAKA,M OKUMURA,M NAKANO,K YAMAGUCHI, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, ELSEVIER SCIENCE BV, Vol. 116, p. 205-218, 1994/07
  • CASPT2 AND MR MP2 CALCULATIONS OF POTENTIAL CURVES AND EFFECTIVE EXCHANGE INTEGRALS FOR THE DIMER OF TRIPLET METHYLENE, S YAMANAKA,M OKUMURA,K YAMAGUCHI,K HIRAO, CHEMICAL PHYSICS LETTERS, ELSEVIER SCIENCE BV, Vol. 225, No. 1-3, p. 213-220, 1994/07
  • A MO-THEORETICAL CALCULATION OF THE ANTIFERROMAGNETISM IN THE GAMMA-PHASE OF P-NITROPHENYL NITRONYL NITROXIDE, M OKUMURA,W MORI,K YAMAGUCHI, CHEMICAL PHYSICS LETTERS, ELSEVIER SCIENCE BV, Vol. 219, No. 1-2, p. 36-44, 1994/03
  • Theoretical studies of effective exchange interactions between molecular oxygens Possibility of Haldane systems, M. Okumura,S. Yamanaka,W. Mori,K. Yamaguchi, Journal of Molecular Structure, Vol. 310, p. 177-183, 1994
  • Theoretical approaches to molecular magnetisms: Through-bond couplings between triplet carbenes and related species, M. Okumura,K. Takada,J. Maki,T. Noro,W. Mori,K. Yamaguch, Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol. 233, No. 1, p. 41-60, 1993/09/01
  • Theoretical studies of magnetic orderings in the ß- and Y-phases of P-npnn and related nitroxides, M. Okumura,W. Mori,K. Yamaguchi, Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol. 232, No. 1, p. 35-44, 1993/08/01
  • COMPARISON BETWEEN SPIN RESTRICTED AND UNRESTRICTED POST-HARTREE-FOCK CALCULATIONS OF EFFECTIVE EXCHANGE INTEGRALS IN ISING AND HEISENBERG MODELS, K YAMAGUCHI,M OKUMURA,W MORI,J MAKI,K TAKADA,T NORO,K TANAKA, CHEMICAL PHYSICS LETTERS, ELSEVIER SCIENCE BV, Vol. 210, No. 1-3, p. 201-210, 1993/07
  • A THEORETICAL EXPLANATION OF THE ORGANIC FERROMAGNETISM IN THE BETA-PHASE OF PARA-NITROPHENYL NITRONYL NITROXIDE, M OKUMURA,K YAMAGUCHI,M NAKANO,W MORI, CHEMICAL PHYSICS LETTERS, ELSEVIER SCIENCE BV, Vol. 207, No. 1, p. 1-8, 1993/05
  • THEORETICAL-STUDY OF ORGANIC MAGNETISMS - NITRONYL NITROXIDE AND RELATED SPECIES, M OKUMURA,W MORI,K YAMAGUCHI, COMPUTER AIDED INNOVATION OF NEW MATERIALS II, PTS 1 AND 2, ELSEVIER SCIENCE PUBL B V, p. 1785-1788, 1993
  • AB-INITIO CALCULATIONS OF NONLINEAR-OPTICAL PROPERTIES OF SILICON AND GERMANIUM COMPOUNDS, M NAKANO,T YOSHIDA,M OKUMURA,T TSUNEKAWA,K YAMAGUCHI, COMPUTER AIDED INNOVATION OF NEW MATERIALS II, PTS 1 AND 2, ELSEVIER SCIENCE PUBL B V, p. 221-224, 1993
  • THEORETICAL-STUDIES OF MAGNETIC ORDERINGS IN THE BETA-PHASE AND GAMMA-PHASE OF P-NPNN AND RELATED NITROXIDES, M OKUMURA,W MORI,K YAMAGUCHI, MOLECULAR CRYSTALS AND LIQUID CRYSTALS, GORDON BREACH SCI PUBL LTD, Vol. 232, p. 35-44, 1993
  • THEORETICAL APPROACHES TO MOLECULAR MAGNETISMS - THROUGH-BOND COUPLINGS BETWEEN TRIPLET CARBENES AND RELATED SPECIES, M OKUMURA,K TAKADA,J MAKI,T NORO,W MORI,K YAMAGUCHI, MOLECULAR CRYSTALS AND LIQUID CRYSTALS, GORDON BREACH SCI PUBL LTD, Vol. 232, p. 401-420, 1993
  • INSTABILITY IN CHEMICAL-BONDS .2. THEORETICAL-STUDIES OF EXCHANGE-COUPLED OPEN-SHELL SYSTEMS, K YAMAGUCHI,M OKUMURA,K TAKADA,S YAMANAKA, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, JOHN WILEY & SONS INC, p. 501-515, 1993
  • MO THEORETICAL-STUDIES OF MAGNETIC-INTERACTIONS IN CLUSTERS OF NITRONYL NITROXIDE AND RELATED SPECIES, K YAMAGUCHI,M OKUMURA,J MAKI,T NORO,H NAMIMOTO,M NAKANO,T FUENO,K NAKASUJI, CHEMICAL PHYSICS LETTERS, ELSEVIER SCIENCE BV, Vol. 190, No. 3-4, p. 353-360, 1992/03
  • THEORETICAL-STUDIES OF CT FERROMAGNETS AND FERRIMAGNETS - METALLOCENIUM-TCNE COMPLEXES, K YAMAGUCHI,M OKUMURA,T KAWAMURA,T NORO,K NAKASUJI, MOLECULAR CRYSTALS AND LIQUID CRYSTALS, TAYLOR & FRANCIS LTD, Vol. 216-18, p. 229-234, 1992
  • NEW MODELS FOR ORGANIC MAGNETIC CONDUCTORS OR ORGANIC KONDO AND DENSE KONDO SYSTEMS, K YAMAGUCHI,M OKUMURA,T FUENO,K NAKASUJI, SYNTHETIC METALS, ELSEVIER SCIENCE SA LAUSANNE, Vol. 43, No. 3, p. 3631-3634, 1991/06
  • CNDO S-CI CALCULATIONS OF HYPERPOLARIZABILITIES .3. REGULAR POLYENES, CHARGED POLYENES, DISUBSTITUTED POLYENES, POLYDIACETYLENE AND RELATED SPECIES, M NAKANO,M OKUMURA,K YAMAGUCHI,T FUENO, MOLECULAR CRYSTALS AND LIQUID CRYSTALS, GORDON BREACH SCI PUBL LTD, Vol. 182, p. 1-15, 1990

Misc.

  • Theoretical investigation of the effect of phosphate doping on the aggregation of Au atoms on an Al<inf>2</inf>O<inf>3</inf> (0001) surface, Kohei Tada,Hiroaki Koga,Hiroaki Sakurai,Shingo Tanaka,Yoshinori Ato,Akihide Hayashi,Takashi Kawakami,Shusuke Yamanaka,Mitsutaka Okumura,Mitsutaka Okumura, Applied Surface Science, Vol. 465, p. 1003-1013, 2019/01
  • Adsorption and thermal reactivity of dimethyl trisulfide on a Au(111) single-crystal surface, Isao Nakamura,Haruno Murayama,Makoto Tokunaga,Mitsutaka Okumura,Tadahiro Fujitani, Surface Science, Vol. 677, p. 186-192, 2018/11
  • 金触媒によるアリルアルコールの異性化反応に関する理論的研究 2, 奥村光隆,林亮秀,安渡佳典,村山美乃,石田玉青,徳永信, 触媒討論会討論会A予稿集, Vol. 122nd, 2018/09/19
  • Au‐Ni触媒のヘテロ接合効果に関する理論的研究, 安渡佳典,林亮秀,川上貴資,山中秀介,石田玉青,徳永信,奥村光隆, 触媒討論会討論会A予稿集, Vol. 122nd, 2018/09/19
  • 金ナノクラスター触媒におけるアリルアルコールの異性化反応に関する理論的研究, 奥村光隆,林亮秀,安渡佳典,村山美乃,徳永信, 触媒討論会講演予稿集, Vol. 121st, 2018/03/09
  • Free energy reaction root mapping of alanine tripeptide in water, Yuki Mitsuta,Johannes Kästner,Shusuke Yamanaka,Takashi Kawakami,Mitsutaka Okumura, Molecular Physics, 2018/01/01
  • meso-Alkynyl BODIPYs: Structure, Photoproperties, π-Extension, and Manipulation of Frontier Orbitals, S. Kusaka,R. Sakamoto,Y. Kitagawa,M. Okumura,H. Nishihara, CHEMISTRY-AN ASIAN JOURNAL, WILEY-V C H VERLAG GMBH, Vol. 8, No. 4, p. 723-727, 2013/10
  • Diffuse Unoccupied Molecular Orbital of Rubrene Causing Image-Potential State Mediated Excitation, T. Ueba,R. Terawaki,T. Morikawa,Y. Kitagawa,M. Okumura,T. Yamada,H. S. Kato,T. Munakata, JOURNAL OF PHYSICAL CHEMISTRY C, AMER CHEMICAL SOC, Vol. 117, No. 39, p. 20098-20103, 2013/10
  • Theoretical studies of electronic structures, magnetic properties and electron conductivities on one-dimensional Nin (n = 3, 5, 7) complexes, Y. Kitagawa,T. Matsui,Y. Nakanishi,Y. Shigeta,T. Kawakami,M. Okumura,K. Yamaguchi, DALTON TRANSACTIONS, ROYAL SOC CHEMISTRY, Vol. 42, No. 45, p. 16200-16208, 2013/10
  • X-ray Magnetic Circular Dichroism Investigation of the Electron Transfer Phenomena Responsible for Magnetic Switching in a Cyanide-Bridged [CoFe] Chain, M. L. Baker,Y. Kitagawa,T. Nakamura,K. Tazoe,Y. Narumi,Y. Kotani,F. Iijima,G. N Newton,M. Okumura,H. Oshio,H. Nojiri, INORGANIC CHEMISTRY, AMER CHEMICAL SOC, Vol. 52, No. 24, p. 13956-13962, 2013/10
  • Extraordinary Aggregation of Inorganic Anions in Chiral Metallosupramolecular Ionic Crystals, Raeeun Lee,Asako Igashira-Kamiyama,Mitsutaka Okumura,Takumi Konno, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, CHEMICAL SOC JAPAN, Vol. 86, No. 8, p. 908-920, 2013/08
  • A Density Functional Theory Based Protocol to Compute the Redox Potential of Transition Metal Complex with the Correction of Pseudo-Counterion: General Theory and Applications, Toni Matsui,Yasutaka Kitagawa,Yasuteru Shigeta,Mitsutaka Okumurat, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, AMER CHEMICAL SOC, Vol. 9, No. 7, p. 2974-2980, 2013/07
  • How to determine boundaries for QM/MM calculations: A guideline based on linear response function for glutathione., Shusuke Yamanaka,Koki Ueda,Kazuto Nakata,Mitsutaka Okumura,Kizashi Yamaguchi,Haruki Nakamura, Journal of Physics: Conference Series, 2013, IOP PUBLISHING LTD, Vol. 454, 2013/04
  • Linear response function approach for the boundary problem of QM/MM methods, Koki Ueda,Shusuke Yamanaka,Kazuto Nakata,Masahiro Ehara,Mitsutaka Okumura,Kizashi Yamaguchi,Haruki Nakamura, International Journal of Quantum Chemistry, Vol. 113, No. 3, p. 336-341, 2013/02/05
  • Ab initio DFT study of magneto-structural correlation of dinuclear mixed-valence Mn complexes, Shusuke Yamanaka,Kyohei Komi,Koki Ueda,Yasutaka Kitagawa,Takashi Kawakami,Mitsutaka Okumura,Haruki Nakamura,Kizashi Yamaguchi, XXIST INTERNATIONAL SYMPOSIUM ON THE JAHN-TELLER EFFECT 2012, IOP PUBLISHING LTD, Vol. 428, 2013
  • Efficient synthesis of 2,6,9-triazabicyclo[3.3.1]nonanes through amine-mediated formal [4+4] reaction of unsaturated imines, Katsunori Tanaka,Eric R. O. Siwu,Shinji Hirosaki,Takayuki Iwata,Risa Matsumoto,Yasutaka Kitagawa,Ambara R. Pradipta,Mitsutaka Okumura,Koichi Fukase, TETRAHEDRON LETTERS, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 53, No. 44, p. 5899-5902, 2012/10
  • I-V characteristics of several modified DNA bases., Y. Shigeta,T. Matsui,Y. Nakanishi,Y. Kitagawa,M. Okumura, INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009 (ICCMSE 2009), AMER INST PHYSICS, Vol. 1504, p. 891-894, 2012/07
  • Catalytically highly active top gold atom on palladium nanocluster, H-J. Zhang,T. Watanabe,M. Okumura,H. Haruta,M. Toshima, Nature Materials, NATURE PUBLISHING GROUP, Vol. 11, No. 1, p. 49-52, 2012/01
  • Locality and Nonlocality of Electronic Structures of Molecular Systems: Toward QM/MM and QM/QM approaches, Shusuke Yamanaka,Yasushige Yonezawa,Kazuto Nakata,Satomichi Nishihara,Mitsutaka Okumura,Toshikazu Takada,Kizashi Yamaguchi,Haruki Nakamura, INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009 (ICCMSE 2009), AMER INST PHYSICS, Vol. 1504, p. 916-919, 2012
  • Vibrational frequency without Spin Contamination Error - Approximately Spin Projected Force Constant, Y. Kitagawa,T. Saito,Y. Kataoka,Y. Nakanishi,T. Matsui,T. Kawakami,M. Okumura,K. Yamaguchi, INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009 (ICCMSE 2009), AMER INST PHYSICS, Vol. 1504, p. 879-882, 2012
  • Theory of Chemical Bonds in Metalloenzymes - Manganese Oxides Clusters in the Oxygen Evolution Center, K. Yamaguchi,M. Shoji,T. Saito,H. Isobe,S. Yamada,S. Nishihara,T. Kawakami,Y. Kitagawa,S. Yamanaka,M. Okumura, INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009 (ICCMSE 2009), AMER INST PHYSICS, Vol. 1504, p. 63-79, 2012
  • Continuous optimization methods for ground-state searches of spin clusters, Akifumi Oda,Takashi Kawakami,Yasutaka Kitagawa,Mitsutaka Okumura,Ohgi Takahashi, Polyhedron, Vol. 30, No. 18, p. 3218-3223, 2011/11/28
  • Theoretical studies of the effect of orientation of ligands and spin contamination error on the chemical bonding in the FeO2 core in oxymyoglobin., T. Saito,Y. Kataoka,Y. Nakanishi,T. Matsui,Y. Kitagawa,T. Kawakami,M. Okumura,K. Yamaguchi, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, ELSEVIER SCIENCE BV, Vol. 954, No. 1-3, p. 98-104, 2010/10
  • Electronic structure and UV absorption spectra of metal-mediate DNA: an approach from theoretical chemistry., Toru Matsui,Hideaki Miyachi,Yasuyuki Nakanishi,Yasuteru Shigeta,Yasutaka Kitagawa,Mitsutaka Okumura,Kimihiko Hirao, Nucleic acids symposium series (2004), p. 181-182, 2009/12/01
  • Spin Contamination Error in Optimized Geometry of Singlet Carbene ((1)A(1)) by Broken-Symmetry Method, Y. Kitagawa,T. Saito,Y. Nakanishi,Y. Kataoka,T. Matsui,T. Kawakami,M. Okumura,K. Yamaguchi, Journal of Physical Chemistry A, AMER CHEMICAL SOC, Vol. 113, No. 52, p. 15041-15046, 2009/10
  • Instability in Chemical Bonds from Broken-Symmetry Single-Reference to Symmetry-Adapted Multireference Approaches to Strongly Correlated Electron Systems, K. Yamaguchi,S. Yamanaka,H. Isobe,K. Kawakami,Y. Kitagawa,R. Takeda,T. Saito,M. Nishihara,M. Okumura, COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING, VOL 1, AMER INST PHYSICS, Vol. 1108, p. 20-+, 2009
  • 金ナノテクノロジー その基礎と応用, シーエムシー出版, 2009
  • Gold Nanotechnology: Fundamentals and Applications, CMC, 2009
  • Theoretical Calculations of the Characteristics of Precious Metal Clusters, Mitsutaka Okumura,Yasutaka Kitagawa,Takashi Kawakami,Masatake Haruta,Kizashi Yamaguchi, SELECTED PAPERS FROM ICNAAM 2007 AND ICCMSE 2007, AMER INST PHYSICS, Vol. 1046, p. 28-+, 2008
  • Theoretical calculations of magnetic interactions in frustrated antiferromagnetic cluster, Takashi Kawakami,Takeshi Taniguchi,Mitsuo Shoji,Yasutaka Kitagawa,Shusuke Yamanaka,Mitsutaka Okumura,Kizashi Yamaguchi, MOLECULAR CRYSTALS AND LIQUID CRYSTALS, TAYLOR & FRANCIS LTD, Vol. 455, p. 135-141, 2007/07
  • Theory of chemical bonds in metalloenzymes V: Hybrid-DFT studies of the inorganic [8Fe-7S] core, M. Shoji,K. Koizumi,Y. Kitagawa,S. Yamanaka,M. Okumura,K. Yamaguchi,Y. Ohki,Y. Sunada,M. Honda,K. Tatsumi, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, JOHN WILEY & SONS INC, Vol. 106, No. 15, p. 3288-3302, 2007/07
  • Approximately spin-projected geometry optimization method and its application to di-chromium systems, Yasutaka Kitagawa,Toru Saito,Masahide Ito,Mitsuo Shoji,Kenichi Koizumi,Shusuke Yamanaka,Takashi Kawakami,Mitsutaka Okumura,Kizashi Yamaguchi, CHEMICAL PHYSICS LETTERS, ELSEVIER SCIENCE BV, Vol. 442, No. 4-6, p. 445-450, 2007/07
  • Theoretical studies of magnetic interaction of organic p-radicals on gold cluster surface, Mitsutaka Okumura,Takashi Kawakami,Yasutaka Kitagawa,K. Yamaguchi, POLYHEDRON, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 26, No. 9-11, p. 2179-2182, 2007/06
  • Theory of chemical bonds in metalloenzymes VI: Manganese-oxo bonds in the photosynthesis II system, K. Yamaguchi,S. Yamanaka,H. Isobe,M. Shoji,K. Koizumi,Y. Kitagawa,T. Kawakami,M. Okumura, POLYHEDRON, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 26, No. 9-11, p. 2216-2224, 2007/06
  • Theoretical studies on relation among structures, electric structures and magnetic interactions in MMX complexes, Y. Kitagawa,M. Shoji,K. Koizumi,T. Kawakami,M. Okumura,K. Yamaguchi, POLYHEDRON, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 26, No. 9-11, p. 2154-2160, 2007/06
  • Hybrid-density functional study of magnetism and ligand control in Ni-9 complexes, M Shoji,K Koizumi,T Hamamoto,Y Kitagawa,S Yamanaka,M Okumura,K Yamaguchi, CHEMICAL PHYSICS LETTERS, ELSEVIER SCIENCE BV, Vol. 421, No. 4-6, p. 483-487, 2007/05
  • Theoretical study of H2O and O2 adsorption on Au small clusters, M. Okumura,M. Haruta,Y. Kitagawa,T. Kawakami,K. Yamaguchi, Gold Bulletin, WORLD GOLD COUNCIL, Vol. 40, No. 1, p. 40-44, 2007/04
  • Theory of chemical bonds in metalloenzymes IV: Hybrid-DFT study of Rieske-type [2Fe-2S] clusters, Mitsuo Shoji,Kenichi Koizumi,Yasutaka Kitagawa,Shusuke Yamanaka,Mitsutaka Okumura,Kizashi Yamaguchi, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, JOHN WILEY & SONS INC, Vol. 107, No. 3, p. 609-627, 2007/03
  • Geometry optimization without spin contamination error - Approximately spin projected optimization method, Y. Kitagawa,T. Salto,Y. Nakanishi,M. Ito,M. Shcji,K. Koizumi,S. Yamanaka,T. Kawakami,M. Okumura,K. Yamaguchi, COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B, AMER INST PHYSICS, Vol. 2, p. 334-+, 2007
  • Theory of chemical bonds in metalloenzymes III: Full geometry optimization and vibration analysis of ferredoxin-type [2Fe-2S] cluster, Mitsuo Shoji,Kenichi Koizumi,Takeshi Taniguchi,Yasutaka Kitagawa,Shusuke Yamanaka,Mitsutaka Okumura,Kizashi Yamaguchi, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, JOHN WILEY & SONS INC, Vol. 107, No. 1, p. 116-133, 2007/01
  • A general algorithm for calculation of Heisenberg exchange integrals J in multispin systems, M. Shoji,K. Koizumi,Y. Kitagawa,T. Kawakami,S. Yamanaka,M. Okumura,K. Yamaguchi, CHEMICAL PHYSICS LETTERS, ELSEVIER SCIENCE BV, Vol. 432, No. 1-3, p. 343-347, 2006/12
  • N-band hubbard models. III. Boson-fermion and interaction-boson models for high-T-c superconductivity, K Yamaguchi,M Nakano,H Nagao,M Okumura,S Yamanaka,T Kawakami,S Yamada,D Yamaki,Y Kitagawa,R Takeda,H Nitta, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, WILEY-BLACKWELL, Vol. 106, No. 5, p. 1052-1075, 2006/05
  • Theoretical studies of magnetic interaction in organic pi-radical and gold cluster hybrid systems, O Mitsutaka,K Yasutaka,T Takeshi,Y Kizashi, POLYHEDRON, PERGAMON-ELSEVIER SCIENCE LTD, Vol. 24, No. 16-17, p. 2330-2336, 2005/11
  • TEM observations of Au and Ir particles supported on CeO2, T Akita,M Okumura,K Tanaka,M Kohyama,S Tsubota,M Haruta, JOURNAL OF ELECTRON MICROSCOPY, OXFORD UNIV PRESS, Vol. 54, p. I81-I85, 2005/09
  • Mechanistic Insights in Charge Transfer Induced Luminescence of 1,2-Dioxetanones with Substituents of Low Oxidation Potentials, Isobe, Hiroshi,Takano, Yu,Okumura, Mitsutaka,Kuramitsu, Seiki,Yamaguchi, Kizashi, Journal of the American Chemical Society, AMER CHEMICAL SOC, Vol. 127, No. 24, p. 8667-8679, 2005/06
  • TEM observation of gold nanoparticles deposited on cerium oxide, T. Akita,M. Okumura,K. Tanaka,M. Kohyama,M. Haruta, Journal of Material Science, SPRINGER, Vol. 40, No. 12, p. 3101-3106, 2005/05
  • 分子磁性の理論(その6)遺伝的アルゴリズムによるスピンクラスター最安定性状態の探索, 小田彰史,北河康隆,奥村光隆,山口兆, 固体物理, 2005, 40, 79-93, アグネ技術センタ-, Vol. 40, No. 2, p. 79-93, 2005/02
  • 分子磁性の理論(その5)遺伝的アルゴリズムのスピンクラスターへの適用, 小田彰史,北河康隆,奥村光隆,山口兆, 固体物理, 2004, 39, 907-918, アグネ技術センタ-, Vol. 39, No. 12, p. 907-918, 2004/12
  • Mean inner potential of nanostructured noble metal catalysts - Pt/TiO2 catalyst, S Ichikawa,T Akita,K Okazaki,M Okumura,K Tanaka,M Kohyama, CONTINUOUS NANOPHASE AND NANOSTRUCTURED MATERIALS, MATERIALS RESEARCH SOCIETY, Vol. 788, p. 443-448, 2004
  • 物性量子化学入門, 講談社サイエンティフィック, 2004
  • Introduction of Material oriented quantum chemistry, Kohdansha, 2004
  • Direct Production of Hydrogen Peroxide from H2 and O2 over Highly Dispersed Au catalysts, Mitsutaka Okumura,Yasutaka Kitagawa,Kizashi Yamagcuhi,Tomoki Akita,Susumu Tsubota,Masatake Haruta, Chem. Lett. Vol. 32 p.822-823 (2003), CHEMICAL SOC JAPAN, Vol. 32, No. 9, p. 822-823, 2003/09
  • (4) Effect of Impurity and Pretreatment Conditions on the Catalytic Activity of Au Powder for CO Oxidation, Yasuo Iizuka,Kazuhiro Akita,Aya Kawamoto,Masakazu Dat&eacute,Susumu Tsubota,Mitsutaka Okumura, Proceedings in Gold2003, KLUWER ACADEMIC/PLENUM PUBL, Vol. 97, No. 3-4, p. 203-208, 2003/09
  • Analytical TEM observation of Au and Ir deposited on rutile TiO2, Tomoki Akita,Mitsutaka Okumura,Koji Tanaka,Susumu Tsubota,Masatake Haruta, J. Electron Microscopy,52,pp119-124(2003), OXFORD UNIV PRESS, Vol. 52, No. 2, p. 119-124, 2003/04
  • Atomic and electronic structures of nano-interface in Au/TiO2 catalyst - Electron microscopic approach, S Ichikawa,K Okazaki,T Akita,M Okumura,K Tanaka,M Kohyama, SPATIALLY RESOLVED CHARACTERIZATION OF LOCAL PHENOMENA IN MATERIALS AND NANOSTRUCTURES, MATERIALS RESEARCH SOC, Vol. 738, p. 257-262, 2003
  • Hydrogenation of 1,3-butadiene and of crotonaldehyde over highly dispersed Au catalysts, M Okumura,T Akita,M Haruta, CATALYSIS TODAY, ELSEVIER SCIENCE BV, Vol. 74, No. 3-4, p. 265-269, 2002/06
  • Electron holographic nano-characterization of gold catalyst at interface, S Ichikawa,T Akita,M Okumura,M Haruta,K Tanaka, NANOSTRUCTURED INTERFACES, MATERIALS RESEARCH SOCIETY, Vol. 727, p. 11-16, 2002
  • Preparation of iridium catalysts by deposition precipitation: room temperature oxidation of CO, M Okumura,E Konishi,S Ichikawa,T Akita, SCIENTIFIC BASES FOR THE PREPARATION OF HETEROGENEOUS CATALYSTS, ELSEVIER SCIENCE BV, Vol. 143, p. 345-352, 2002
  • Vapor-phase epoxidation of propene using H<inf>2</inf> and O<inf>2</inf> over Au/Ti-MCM-41 and Au/Ti-MCM-48, B. S. Uphade,M. Okumura,N. Yamada,S. Tsubota,M. Haruta, Studies in Surface Science and Catalysis, Vol. 130 A, p. 833-838, 2000/01/01
  • Surface properties of palladium supported on cerium oxide and its catalytic activity for methanol decomposition, Yasuyuki Matsumura,Yasuyuki Matsumura,Yuichi Ichihashi,Yasuo Morisawa,Mitsutaka Okumura,Masatake Haruta, Studies in Surface Science and Catalysis, Vol. 130 C, p. 2315-2320, 2000/01/01
  • Theoretical studies of the pressure effects for β-phase of p-NPNN, Mitsutaka Okumura,Takashi Kawakami,Akifumi Oda,Kizashi Yamaguchi,Masaki Mito,Kazuyoshi Takeda, Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, Vol. 335, p. 1335-1344, 1999
  • Chemical vapor deposition of gold nanoparticles on MCM-41 and their catalytic activities for the low-temperature oxidation of CO and of H-2, M Okumura,S Tsubota,M Iwamoto,M Haruta, CHEMISTRY LETTERS, CHEMICAL SOC JAPAN, No. 4, p. 315-316, 1998
  • Chemical vapor deposition of gold on Al2O3, SiO2, and TiO2 for the oxidation of CO and of H-2, M Okumura,S Nakamura,S Tsubota,T Nakamura,M Azuma,M Haruta, CATALYSIS LETTERS, BALTZER SCI PUBL BV, Vol. 51, No. 1-2, p. 53-58, 1998
  • The reactivities of dimethylgold(III)beta-diketone on the surface of TiO2 - A novel preparation method for Au catalysts, M Okumura,K Tanaka,A Ueda,M Haruta, SOLID STATE IONICS, ELSEVIER SCIENCE BV, Vol. 95, No. 1-2, p. 143-149, 1997/02
  • Low-temperature decomposition of methanol to carbon monoxide and hydrogen with low activation energy over Pd/ZrO2 catalyst, Y Matsumura,M Okumura,Y Usami,K Kagawa,H Yamashita,M Anpo,M Haruta, CATALYSIS LETTERS, BALTZER SCI PUBL BV, Vol. 44, No. 3-4, p. 189-191, 1997
  • Calculation of magnetization by path integral method I, Hidemi Nagao,Hiroyuki Kawabe,Takashi Kawakami,Mitsutaka Okumura,Wasuke Mori,Kiyoshi Nishikawa,Kizashi Yamaguchi, Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, Vol. 285-286, p. 171-176, 1996/12/01
  • EHF theory of chemical reactions Part 4. UNO CASSCF, UNO CASPT2 and R(U)HF coupled-cluster (CC) wavefunctions, S. Yamanaka,M. Okumura,M. Nakano,K. Yamaguchi, Journal of Molecular Structure: THEOCHEM, Vol. 310, p. 205-218, 1994
  • EHF theory of chemical reactions Part 4. UNO CASSCF, UNO CASPT2 and R(U)HF coupled-cluster (CC) wavefunctions, S. Yamanaka,M. Okumura,M. Nakano,K. Yamaguchi, Journal of Molecular Structure, Vol. 310, p. 205-218, 1994
  • HIGH-SPIN ION RADICALS OF POLYENES AND POLYAMINES - A MO THEORETICAL-STUDY, K YAMAGUCHI,M OKUMURA,J MAKI,T NORO, CHEMICAL PHYSICS LETTERS, ELSEVIER SCIENCE BV, Vol. 207, No. 1, p. 9-14, 1993/05
  • INSTABILITY IN CHEMICAL-BONDS .2. THEORETICAL-STUDIES OF EXCHANGE-COUPLED OPEN-SHELL SYSTEMS, K YAMAGUCHI,M OKUMURA,K TAKADA,S YAMANAKA, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, JOHN WILEY & SONS INC, Vol. 48, p. 501-515, 1993
  • Theoretical studies of CT ferromagnets and ferrimagnets: Metallocenium-TCNE complexes, K. Yamaguchi,M. Okumura,T. Kawamura,T. Noro,K. Nakasuji, Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol. 218, No. 1, p. 229-234, 1992/06/01
  • THEORETICAL CALCULATIONS OF EFFECTIVE EXCHANGE INTEGRALS BETWEEN NITRONYL NITROXIDES WITH DONOR AND ACCEPTOR GROUPS, K YAMAGUCHI,M OKUMURA,M NAKANO, CHEMICAL PHYSICS LETTERS, ELSEVIER SCIENCE BV, Vol. 191, No. 3-4, p. 237-244, 1992/04

Publications

  • アトキンス物理化学(下)第10版, 中野元裕,上田貴洋,奥村光隆,北河康隆, 東京化学同人, ISBN:9784807909094, 2017/09
  • アトキンス物理化学(上)第10版, 中野元裕,上田貴洋,奥村光隆,北河康隆, 東京化学同人, 2017/03
  • 第一原理計算~構造最適化に向けた 材料・デバイス別 事例集~, 吉田 博,谷 義政,奥村光隆, 情報機構, ISBN:9784905545385, 2012/03
  • Gold Nanotechnology: Fundamentals and Applications, Mitsutaka Okumura, CMC, 2009/03
  • Introduction of Material oriented quantum chemistry, Kizahsi Yamaguchi,Masayoshi Nakano,Mitsutaka Okumura, Kohdansha, 2004/10
  • Development of hybrid noble metal fine particle supported catalysts, Mitsutaka Okumura,Yasushi Maeda,Tomoki Akita,Madakazu Date,Susumu Tsubota, JITA, 2003/05

Industrial Property Rights

  • イリジウム担持物質、イリジウム担持方法およびイリジウム担持触媒, 奥村光隆,春田正毅, 特願2001- 71318, 出願日:2001/03, 登録日:2005/12
  • 金超微粒子固定化物質及びその製造方法, 春田正毅,奥村光隆,田中孝治,上田厚,坪田年,小林哲彦, 96308012.2, 出願日:1996/10, 登録日:2001/02
  • 金超微粒子固定化物質及びその製造方法, 春田正毅,奥村光隆,田中孝治,上田厚,坪田年,小林哲彦, 特2832336, 出願日:1996/10, 登録日:1998/10
  • 金超微粒子固定化物質及びその製造方法, 春田正毅,奥村光隆,田中孝治,上田厚,坪田年,小林哲彦, 5789337, 出願日:1996/10, 登録日:1998/08
  • ホルムアルデヒドの酸化除去法, 奥村光隆,上田厚,秋田知樹,坪田年,春田正毅, 特願2002-240077, 出願日:2002/08
  • 集積化触媒およびその製造方法, 春田正毅,奥村光隆,梶川修,岡田治,傳慶一,王祥生, 特願平11- 73129, 出願日:1999/03

Awards

  • BCSJ Award Article, R. Lee,A. Igashira-Kamiyama,M. Okumura,T. Konno, Chemical Society of Japan, 2013/08
  • 2002 International Metallographic Contest First Place, T. Akita,M. Okumura,K. Tanaka,S. Tsubota,M. Haruta, International Metallographic Society, 2002/07
  • Encouragement Award of Metal Structure image, T. Akita,M. Okumura,K. Tanaka,S. Tsubota,M. Haruta, The Japan Institute of MEtals, 2002/07
  • Fine Work of Metal Structure, S. Ichikawa,T. Akita,M. Okumura,K. Tanaka,M. Haruta, The Japan Institute of Metals, 2001/03

Academic Activities

  • ひらめき☆ときめきサイエンス『化学で紐解く身の回りの不思議現象』, 大阪大学理学部化学科、日本学術振興会, 2018/08 -
  • 材料設計のための量子化学国際会議, 物性量子化学国際会議実行委員会, 2006/05 -
  • 第4回企画展 時空のなぞ~アインシュタイン・イヤーによせて~, 大阪大学総合学術博物館, 2005/09 -
  • 微細構造制御による機能発現とその応用, 化学工学会近畿支部, 2005/09 -