Theoretical investigation of allyl alcohol isomerization over NiO-supported au catalysts

Yuhki Ishimaru, Koji Fujimaru, Tamao Ishida, Makoko Tokunaga, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura

Chemistry Letters　Vol. 53　No. 4　2024/04　Research paper (scientific journal)

Gold/Substituted Hydroxyapatites for Oxidative Esterification: Control of Thin Apatite Layer on Gold Based on Strong Metal-Support Interaction (SMSI) Results in High Activity.

Ayako Taketoshi, Yuvaraj Gangarajula, Ryusei Sodenaga, Akihiro Nakayama, Mitsutaka Okumura, Norihito Sakaguchi, Toru Murayama, Tetsuya Shimada, Shinsuke Takagi, Masatake Haruta, Botao Qiao, Junhu Wang, Tamao Ishida

ACS applied materials & interfaces　Vol. 15　No. 28　p. 34290-34302　2023/07/19　Research paper (scientific journal)

Supported Noble Metal Catalysts and Adsorbents with Soft Lewis Acid Functions

Haruno Murayama, Qi‐An Huang, Eiji Yamamoto, Makoto Tokunaga, Tamao Ishida, Mitsutaka Okumura, Tetsuo Honma, Tadahiro Fujitani, Atsuko Isogai

The Chemical Record　2023/07/07　Research paper (scientific journal)

Ab-initio Study of the Strain Tuning Method for Improving Li Diffusion Performance of the LiCoO₂ Cathode Material in Lithium-ion Batteries

Masato Torii, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura

Chemistry Letters　Vol. 52　No. 6　p. 439-443　2023/06/05　Research paper (scientific journal)

Improved Mechanical Characterization of LiCoO₂ Cathode Material by Ab-Initio Calculations Using Density Functional Theory

Masato Torii, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura

Bulletin of the Chemical Society of Japan　Vol. 96　No. 5　p. 475-483　2023/05/15　Research paper (scientific journal)

Detailed Mechanical Characterization of LiCoO₂ and LiNi_0.33Co_0.33Mn_0.33O₂ Cathode Materials Using DFT Calculations

Masato Torii, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura

Chemistry Letters　Vol. 52　No. 5　p. 317-321　2023/05/05　Research paper (scientific journal)

Variation in spin contamination and diradical character with distance between a singlet biradical molecule and surface

Koji Fujimaru, Kohei Tada, Hiroyuki Ozaki, Mitsutaka Okumura, Shingo Tanaka

Surfaces and Interfaces　Vol. 33　p. 102206-102206　2022/10　Research paper (scientific journal)

Diradical Characters of s-Indaceno[1,2,3-cd;5,6,7-c’d’]Diphenalene with and without Interaction with MgO(001)

Kohei Tada, Hiroyuki Ozaki, Koji Fujimaru, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura

e-Journal of Surface Science and Nanotechnology　2022/03/19　Research paper (scientific journal)

Pt/CeO<inf>2</inf> with residual chloride as reusable soft Lewis acid catalysts: Application to highly efficient isomerization of allylic esters

Qi An Huang, Asahi Haruta, Yuhya Kumamoto, Haruno Murayama, Eiji Yamamoto, Tetsuo Honma, Mitsutaka Okumura, Hiroki Nobutou, Makoto Tokunaga

Applied Catalysis B: Environmental　Vol. 296　2021/11/05　Research paper (scientific journal)

Theoretical Study on Redox Potential Control of Iron-Sulfur Cluster by Hydrogen Bonds: A Possibility of Redox Potential Programming

Iori Era, Yasutaka Kitagawa, Natsumi Yasuda, Taigo Kamimura, Naoka Amamizu, Hiromasa Sato, Keigo Cho, Mitsutaka Okumura, Masayoshi Nakano

Molecules　Vol. 26　No. 20　p. 6129-6129　2021/10/11　Research paper (scientific journal)

Extension of the Linear Response Function of Electron Density to a Plane-wave Basis and the First Application to Periodic Surface Systems

Tomohiro Maruyama, Jinta Ohnari, Kohei Tada, Yoyo Hinuma, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura

Chemistry Letters　Vol. 50　No. 10　p. 1801-1805　2021/10/05　Research paper (scientific journal)

Partial oxidation of propylene with H-2 and O-2 over Au supported on ZrO2 with different structural and surface properties

Yuhua Zheng, Mitsutaka Okumura, Xiaoyue Hua, Ayaka Sonoura, Huijuan Su, Hiroki Nobutou, Xun Sun, Libo Sun, Fengshou Xiao, Caixia Qi

JOURNAL OF CATALYSIS　Vol. 401　p. 188-199　2021/09　Research paper (scientific journal)

Strong Metal–Support Interaction in Pd/Ca2AlMnO5+δ: Catalytic NO Reduction over Mn-Doped CaO Shell

Saburo Hosokawa, Yudai Oshino, Toyokazu Tanabe, Hiroaki Koga, Kosuke Beppu, Hiroyuki Asakura, Kentaro Teramura, Teruki Motohashi, Mitsutaka Okumura, Tsunehiro Tanaka

ACS Catalysis　Vol. 11　No. 13　p. 7996-8003　2021/07/02　Research paper (scientific journal)

Effect of surface interactions on spin contamination errors of homogeneous spin dimers, chains, and films: model calculations of Au/MgO and Au/BaO systems

Kohei Tada, Akihide Hayashi, Tomohiro Maruyama, Hiroaki Koga, Shusuke Yamanaka, Mitsutaka Okumura, Shingo Tanaka

MOLECULAR PHYSICS　Vol. 119　No. 13　2021/07　Research paper (scientific journal)

Estimation of spin contamination errors in DFT/plane-wave calculations of solid materials using approximate spin projection scheme

Kohei Tada, Shusuke Yamanaka, Takashi Kawakami, Yasutaka Kitagawa, Mitsutaka Okumura, Kizashi Yamaguchi, Shingo Tanaka

CHEMICAL PHYSICS LETTERS　Vol. 765　2021/02　Research paper (scientific journal)

Electron Density-based Estimation of Diradical Character: An Easy Scheme for DFT/Plane-wave Calculations

Kohei Tada, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura, Shingo Tanaka

CHEMISTRY LETTERS　Vol. 50　No. 2　p. 392-396　2021/02　Research paper (scientific journal)

Can we enhance diradical character using surface interactions?&mdash;A theoretical investigation using chemical indices

Tada Kohei, Ozaki Hiroyuki, Fujimaru Koji, Kitagawa Yasutaka, Kawakami Takashi, Okumura Mitsutaka

Abstract book of Annual Meeting of the Japan Society of Vacuum and Surface Science　Vol. 2021　2021

Can we enhance diradical character using interaction with stoichiometric surfaces of ionic oxides? A theoretical investigation using chemical indices

Kohei Tada, Hiroyuki Ozaki, Koji Fujimaru, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura

Physical Chemistry Chemical Physics　Vol. 23　No. 44　p. 25024-25028　2021　Research paper (scientific journal)

Gibbs Energy of Hydrogen Adsorption on Pt Surface by Machine Learning Potential and Metadynamics

Hayashi, Akihide, Ato, Yoshinori, Yamamoto, Akira, Yoshida, Hisao, Yamanaka, Shusuke, Kawakami, Takashi, Okumura, Mitsutaka

Chemistry Letters　2021　Research paper (scientific journal)

Relative stability among intermediate structures in S₂ state of CaMn₄O₅ cluster in PSII by using hybrid-DFT and DLPNO-CC methods and evaluation of magnetic interactions between Mn ions

Mitsutaka Okumura

Journal of Photochemistry and Photobiology A: Chemistry　2021　Research paper (scientific journal)

Excellent Catalytic Activity of a Pd‐Promoted MnO x Catalyst for Purifying Automotive Exhaust Gases

Saburo Hosokawa, Takuya Shibano, Hiroaki Koga, Masafuyu Matsui, Hiroyuki Asakura, Kentaro Teramura, Mitsutaka Okumura, Tsunehiro Tanaka

ChemCatChem　Vol. 12　No. 17　p. 4276-4280　2020/09/04　Research paper (scientific journal)

Theoretical Investigation of the Heterojunction Effect on the Catalytic Activity and Selectivity of an Au@NiO Core–Shell Catalyst in Aerobic Oxidation

Akihide Hayashi, Yoshinori Ato, Kohei Tada, Hiroaki Koga, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura

The Journal of Physical Chemistry C　Vol. 124　No. 31　p. 17039-17047　2020/08/06　Research paper (scientific journal)

Clarification of the Relationship between the Magnetic and Conductive Properties of Infinite Chains in Trioxotriangulene Radical Crystals by Spin-Projected DFT/Plane-Wave Calculations

Kohei Tada, Takashi Kawakami, Shingo Tanaka, Mitsutaka Okumura, Kizashi Yamaguchi

ADVANCED THEORY AND SIMULATIONS　Vol. 3　No. 7　2020/07　Research paper (scientific journal)

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　Research paper (scientific journal)

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　Research paper (scientific journal)

Domain-based local pair natural orbital CCSD(T) calculations of strongly correlated electron systems: Examination of dynamic equilibrium models based on multiple intermediates in S₁ state of photosystem II*

Mitsutaka Okumura

Molecular Physics　Vol. -　p. e1666171-1-e1666171-19　2020　Research paper (scientific journal)

Electronic and spin structures of CaMn₄O_x clusters in the S₀ state of the oxygen evolving complex of photosystem II. Domain-based local pair natural orbital (DLPNO) coupled-cluster (CC) calculations using optimized geometries and natural orbitals (UNO) by hybrid density functional theory (HDFT) calculations

Mitsutaka Okumura

Physical Chemistry Chemical Physics　2020　Research paper (scientific journal)

Theoretical study of selective hydrogenolysis of methyl vinyl carbinol over Au-Ni bimetallic catalyst: Toward constructing a working hypothesis for the role of dichloroethane solvent and perimeter sites

Ato, Yoshinori, Hayashi, Akihide, Sonoura, Ayaka, Koga, Hiroaki, Ishida, Tamao, Tokunaga, Makoto, Okumura, Mitsutaka

Chemical Physics Letters　Vol. 754　2020　Research paper (scientific journal)

Theory of chemical bonds in metalloenzymes XXIV electronic and spin structures of FeMoco and Fe-S clusters by classical and quantum computing

Mitsutaka Okumura

Molecular Physics　2020　Research paper (scientific journal)

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　Research paper (scientific journal)

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　Research paper (scientific journal)

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　Research paper (scientific journal)

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　Research paper (scientific journal)

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　Research paper (scientific journal)

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　Research paper (scientific journal)

Domain-based local pair natural orbital CCSD(T) calculations of six different S₁ structures of oxygen evolving complex of photosystem II. Proposal of multi-intermediate models for the S₁ state

Mitsutaka Okumura

Chemical Physics Letters　Vol. 732　p. 136660-1-136660-8　2019/08/06　Research paper (scientific journal)

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　Research paper (scientific journal)

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　Research paper (scientific journal)

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　Research paper (scientific journal)

NO-CO Reaction Over Metal-supported Ultrathin Oxide Films: Evaluating Novel Catalysts by Density-functional Theory Calculations

Mitsutaka Okumura

Journal of Computer Chemistry, Japan　Vol. 18　No. 1　p. 1-8　2019/04　Research paper (scientific journal)

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　Research paper (scientific journal)

Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and Poly-Nuclear Transition Metal Systems

Mitsutaka Okumura

Molecules　Vol. 24　No. 4　2019/02　Research paper (scientific journal)

UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)2O2(NHCHCO2)4: Scope and applicability of Heisenberg model

Takashi Kawakami, Koichi Miyagawa, Sandeep Sharma, Toru Saito, Mitsuo Shoji, Satoru Yamada, Shusuke Yamanaka, Mitsutaka Okumura, Takahito Nakajima, Kizashi Yamaguchi

Journal of Computational Chemistry　Vol. 40　No. 2　p. 333-341　2019/01/15　Research paper (scientific journal)

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　Research paper (scientific journal)

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　Vol. 8　No. 1　2018/12/01　Research paper (scientific journal)

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　Research paper (scientific journal)

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　Research paper (scientific journal)

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　Vol. 705　p. 85-91　2018/08/01　Research paper (scientific journal)

Theoretical Investigation of Surface Oxidation of NiO/Au Core-Shell Catalyst

Mitsutaka Okumura

e-Journal of Surface Science and Nanotechnology　Vol. 16　p. 242-246　2018/06　Research paper (scientific journal)

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　Research paper (scientific journal)

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　Vol. 701　p. 103-108　2018/06/01　Research paper (scientific journal)

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　Vol. 670　p. 23-32　2018/04/01　Research paper (scientific journal)

Automated exploration of free energy landscapes based on umbrella integration

Yuki Mitsuta, Takashi Kawakami, Mitsutaka Okumura, Shusuke Yamanaka

International Journal of Molecular Sciences　Vol. 19　No. 4　2018/04/01　Research paper (scientific journal)

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　Vol. 57　No. 6　p. 1523-1527　2018/02/05　Research paper (scientific journal)

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　Vol. 8　No. 1　2018/02　Research paper (scientific journal)

TiO2 crystal structure dependence of low-temperature CO oxidation catalyzed by Au/TiO2

Kohei Tada, Yasushi Maeda, Hiroaki Koga, Mitsutaka Okumura

Chemistry Letters　Vol. 47　No. 2　p. 200-203　2018　Research paper (scientific journal)

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　Vol. 136　p. 125-131　2017/11　Research paper (scientific journal)

Quantum mechanics study on synthetic model of copper-containing quercetin 2,4-dioxygenase

Takahiro Numata, Toru Saito, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura

POLYHEDRON　Vol. 136　p. 45-51　2017/11　Research paper (scientific journal)

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　Vol. 136　p. 102-109　2017/11　Research paper (scientific journal)

Assessment of semi-empirical molecular orbital calculations for describing magnetic interactions

Toru Saito, Yasutaka Kitagawa, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura, Yu Takano

POLYHEDRON　Vol. 136　p. 52-57　2017/11　Research paper (scientific journal)

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　Vol. 136　p. 159-169　2017/11　Research paper (scientific journal)

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　Vol. 129　No. 44　p. 13950-13954　2017/10/23　Research paper (scientific journal)

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　Vol. 56　No. 44　p. 13762-13766　2017/09　Research paper (scientific journal)

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　Vol. 353　p. 74-80　2017/09　Research paper (scientific journal)

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　Vol. 147　No. 7　p. 1827-1833　2017/07　Research paper (scientific journal)

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　Vol. 411　p. 149-162　2017/07　Research paper (scientific journal)

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　Vol. 90　No. 5　p. 506-519　2017/05　Research paper (scientific journal)

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　Vol. 115　No. 17-18　p. 2154-2167　2017/04　Research paper (scientific journal)

Potential of Titania-covered Ag Catalysts for NOx Reduction: A DFT Study

Hiroaki Koga, Kohei Tada, Akihide Hayashi, Yoshinori Ato, Mitsutaka Okumura

CHEMISTRY LETTERS　Vol. 46　No. 4　p. 456-459　2017/04　Research paper (scientific journal)

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　Vol. 115　No. 17-18　p. 2267-2284　2017/04　Research paper (scientific journal)

Linear Response Function of Bond-Order

Nayuta Suzuki, Yuki Mitsuta, Mitsutaka Okumura, Shusuke Yamanaka

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES　Vol. 17　No. 11　2016/11　Research paper (scientific journal)

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　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　Vol. 16　No. 5　p. 2278-2293　2016/10　Research paper (scientific journal)

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　Vol. 6　2016/05　Research paper (scientific journal)

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　Vol. 89　No. 3　p. 315-333　2016/03　Research paper (scientific journal)

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　Vol. 45　No. 3　p. 344-346　2016/03　Research paper (scientific journal)

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　Vol. 77　p. 79-82　2016/03　Research paper (scientific journal)

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　Vol. 114　No. 3-4　p. 519-546　2016/02　Research paper (scientific journal)

QM/MM study of hydrolysis of arginine catalysed by arginase

Toru Saito, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura

MOLECULAR PHYSICS　Vol. 114　No. 3-4　p. 431-439　2016/02　Research paper (scientific journal)

The mechanism of high-dispersion of Au cluster by surface oxygen defect sites: The first-principles study

Tada Kohei, Koga Hiroaki, Kondo Yudai, Okumura Mitsutaka

Abstract of annual meeting of the Surface Science of Japan　Vol. 36　p. 377-377　2016

有限系におけるNearsightedness of electronic matter

満田 祐樹, 奥村 光隆, 山中 秀介

アンサンブル　Vol. 18　No. 2　p. 68-73　2016

Interplay of theoretical calculations and experiments for a study of catalysis by gold

Okumura, M, Haruta, M

Catalysis Today　Vol. 259　p. 81-86　2016/01　Research paper (scientific journal)

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　Vol. 114　No. 3-4　p. 380-388　2015/09　Research paper (scientific journal)

Theoretical investigation for isomerization of allylic alcohols over Au6 cluster.

Sakata, K, Koga, H, Ishida, T, Aimoto, J, Tokunaga, M, Okumura, M

Gold Bulletin　Vol. 48　No. 1-2　p. 31-37　2015/08　Research paper (scientific journal)

A Career in Catalysis: Masatake Haruta.

Okumura, M, Fujitani, T, Huang, J, Ishida, T

ACS Catalysis　Vol. 5　No. 8　p. 4699-4707.　2015/08　Research paper (scientific journal)

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　Vol. 13　p. 380-384　2015/07/25　Research paper (international conference proceedings)

Computational Study of Catalytic Reaction of Quercetin 2,4-Dioxygenase

Tom Saito, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura

JOURNAL OF PHYSICAL CHEMISTRY B　Vol. 119　No. 23　p. 6952-6962　2015/06　Research paper (scientific journal)

Nearsightedness of finite homogeneous model systems

Y. Mitsuta, S. Yamanaka, T. Kawakami, M. Okumura, K. Yamaguchi, H. Nakamura

JPS Conf. Proc.　Vol. 5　p. 11015-1-11015-6　2015/04/01　Research paper (scientific journal)

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　Vol. 43　No. 6　p. 880-882　2015/04　Research paper (scientific journal)

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　Vol. 88　No. 1　p. 149-161　2015/04　Research paper (scientific journal)

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　Vol. 119　No. 2　p. 369-376　2015/04　Research paper (scientific journal)

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　Vol. 27　No. 8　p. 1383-+　2015/02　Research paper (scientific journal)

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　Vol. 113　No. 3-4　p. 336-341　2015/02　Research paper (scientific journal)

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　Vol. 2　No. 8　p. 771-779　2015　Research paper (scientific journal)

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)　Vol. 1642　p. 15-29　2015　Research paper (international conference proceedings)

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　Vol. 13　p. 129-134　2015　Research paper (international conference proceedings)

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　Vol. 119　No. 46　p. 25967-25916　2015/01　Research paper (scientific journal)

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　Vol. 136　No. 19　p. 7026-7037　2014/10　Research paper (scientific journal)

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　Vol. 50　No. 44　p. 5881-5883　2014/10　Research paper (scientific journal)

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　Vol. 19　No. 9　p. 13358-13373　2014/09　Research paper (scientific journal)

Colloidal Au single-atom catalysts embedded on Pd nanoclusters

Haijun Zhang, Keisuke Kawashima, Mitsutaka Okumura, Naoki Toshima

JOURNAL OF MATERIALS CHEMISTRY A　Vol. 2　No. 33　p. 13498-13508　2014/09　Research paper (scientific journal)

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　Vol. 43　No. 8　p. 1368-1370　2014/08　Research paper (scientific journal)

Theoretical study of magnetism of manganese clusters

S. Yamanaka, Y. Mitsuta, T. Kawakami, Y. Kitagawa, H. Nakamura, M. Okumura, K. Yamaguchi

JPS Conf. Proc.　Vol. 3　p. 14020-1-14020-6　2014/04/01　Research paper (scientific journal)

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　Vol. 25　No. 7　p. 1026-1030　2014/04　Research paper (scientific journal)

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　Vol. 112　No. 3-4　p. 385-392　2014/04　Research paper (scientific journal)

DFT and DFT-D studies on molecular structure of doubledecker phthalocyaninato-terbium(III) complex

Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura

MOLECULAR PHYSICS　Vol. 112　No. 7　p. 995-1001　2014/04　Research paper (scientific journal)

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　Vol. 112　No. 3-4　p. 485-507　2014/02　Research paper (scientific journal)

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　Vol. 586　p. 462-468　2014/02　Research paper (scientific journal)

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　Vol. 610　p. 76-81　2014/02　Research paper (scientific journal)

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　Vol. 112　No. 3-4　p. 365-378　2014/02　Research paper (scientific journal)

The translation elongation factor eEF2 is a novel tumor-associated antigen overexpressed in various types of cancers

Mitsutaka Okumura

International Journal of Oncology　2014　Research paper (scientific journal)

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　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　Vol. 66　p. 97-101　2013/12　Research paper (scientific journal)

A Density Functional Theory Based Protocol to Compute the Redox

T. Matsui, Y. Kitagawa, Y. Shigeta, M. Okumura

2013/10　Research paper (scientific journal)

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　Vol. 743　p. 163-169　2013/10　Research paper (scientific journal)

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　Vol. 305　p. 7-18　2013/09　Research paper (scientific journal)

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　Vol. 29　No. 33　p. 10330-10339　2013/08　Research paper (scientific journal)

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　Research paper (scientific journal)

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　Vol. 579　p. 94-99　2013/07　Research paper (scientific journal)

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　Vol. 57　p. 138-149　2013/06　Research paper (scientific journal)

A quantum chemical study on polymerization catalysts for polyesters: Catalytic performance of chelated complexes of titanium

Isamu Shigemoto, Tomonori Kawakami, Mitsutaka Okumura

Polymer　Vol. 54　No. 13　p. 3297-3305　2013/06　Research paper (scientific journal)

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　Research paper (scientific journal)

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　Research paper (international conference proceedings)

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　Vol. 113　No. 4　p. 453-473　2013/02　Research paper (scientific journal)

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　Vol. 113　No. 4　p. 525-541　2013/02　Research paper (scientific journal)

Electronic structure of the CaMn4O5 cluster in the PSII system refined to the 1.9 Å X-ray resolution. Possible mechanisms of photosynthetic water splitting

S. Yamanaka, K. Kanda, H. Isobe, K. Nakata, Y. Umena, K. Kawakami, J. R. Shen, N. Kamiya, M. Okumura, T. Takada, H. Nakamura, K. Yamaguchi

Advanced Topics in Science and Technology in China　p. 250-254　2013　Part of collection (book)

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　Research paper (scientific journal)

Consistent scheme for computing standard hydrogen electrode and redox potentials

T. Matsui, K. Kitagawa, M. Okumura, Y. Shigeta, S. Sakaki

Journal of Computational Chemistry　Vol. 34　No. 1　p. 21-26　2013/01　Research paper (scientific journal)

Approximate spin projection for geometry optimization of biradical systems : Case studies of through-space and through-bond systems

N. Yasuda, Y. Kitagawa, H. Hatake, T. Saito, Y. Kataoka, T. Matsui, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi

Progress in Theoretical Chemistry and Physics　Vol. 26　p. 345-359　2012/10/29　Research paper (scientific journal)

DFT calculations of the heterojunction effect for precious metal cluster catalysts

M. Okumura, K. Sakata, K. Tada, S. Yamanaka, K. Okazaki, Y. Kitagawa, T. Kawakami, S. Yamanaka

Progress in Theoretical Chemistry and Physics　Vol. 26　p. 363-375　2012/10/29　Research paper (scientific journal)

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.　Vol. 542　p. 19-25　2012/07　Research paper (scientific journal)

Calculation of Magnetic Properties and Spectroscopic Parameters of Manganese Clusters with Density Functional Theory.

2012/06　Research paper (scientific journal)

Density Functional Study of Manganese Complexes: Protonation Effects on Geometry and Magnetism.

Vol. 26　p. 461-473　2012/06　Research paper (scientific journal)

A quantum chemical study on the thermal degradation reaction of polyesters

I. Shigemoto, T. Kawakami, H. Taiko, M. Okumura

Polymer degradation and Stability　Vol. 97　No. 6　p. 941-947　2012/06　Research paper (scientific journal)

An Extremely Bright Heteroleptic Bis(dipyrrinato)zinc(II) Complex

Shinpei Kusaka, Ryota Sakamoto, Yasutaka Kitagawa, Mitsutaka Okumura, Hiroshi Nishihara

CHEMISTRY-AN ASIAN JOURNAL　Vol. 7　No. 5　p. 907-910　2012/05　Research paper (scientific journal)

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　Vol. 116　No. 16　p. 4713-4730　2012/04　Research paper (scientific journal)

Synthesis and X-Ray Crystal Structure of alpha-Keggin-Type Aluminum-Substituted Polyoxotungstate

Mitsutaka Okumura

Advances in Crystallization Processes　2012　Research paper (scientific journal)

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.　Vol. 112　No. 1　p. 121-135　2012/01　Research paper (scientific journal)

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.　Vol. 112　No. 1　p. 321-343　2012/01　Research paper (scientific journal)

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　Vol. 112　No. 1　p. 253-276　2012/01　Research paper (scientific journal)

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　Vol. 55　p. 1-126　2012/01　Research paper (scientific journal)

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　Vol. 41　No. 46　p. 14035-14037　2012　Research paper (scientific journal)

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　Vol. 64　p. 121-187　2012/01　Research paper (scientific journal)

Catalytically highly active top gold atom on palladium nanocluster

Haijun Zhang, Tatsuya Watanabe, Mitsutaka Okumura, Masatake Haruta, Naoki Toshima

NATURE MATERIALS　Vol. 11　No. 1　p. 49-52　2012/01　Research paper (scientific journal)

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　Vol. 130　No. 4-6　p. 749-763　2011/12　Research paper (scientific journal)

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　Vol. 130　No. 4-6　p. 739-748　2011/12　Research paper (scientific journal)

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　Vol. 30　No. 18　p. 3249-3255　2011/11　Research paper (scientific journal)

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　Vol. 30　No. 18　p. 3292-3297　2011/11　Research paper (scientific journal)

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　Vol. 30　No. 18　p. 3284-3291　2011/11　Research paper (scientific journal)

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　Vol. 30　No. 18　p. 3256-3261　2011/11　Research paper (scientific journal)

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.　Vol. 519-20　p. 134-140　2011/11　Research paper (scientific journal)

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　Vol. 115　No. 30　p. 14883-14891　2011/09　Research paper (scientific journal)

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　Vol. 115　No. 36　p. 10730-10738　2011/08　Research paper (scientific journal)

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　Vol. 506　No. 1-3　p. 98-103　2011/08　Research paper (scientific journal)

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　Vol. 115　No. 22　p. 5625-5631　2011/07　Research paper (scientific journal)

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　Vol. 511　No. 1-3　p. 138-145　2011/07　Research paper (scientific journal)

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　Vol. 52　No. 15　p. 3443-3450　2011/07　Research paper (scientific journal)

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　Vol. 23　No. 3-4　p. 329-336　2011/06　Research paper (scientific journal)

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　Vol. 84　No. 4　p. 366-375　2011/06　Research paper (scientific journal)

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.　Vol. 110　No. 15　p. 3015-3026　2011/04　Research paper (scientific journal)

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.　Vol. 110　No. 15　p. 3101-3128　2011/04　Research paper (scientific journal)

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.　Vol. 110　No. 15　p. 2955-2981　2011/04　Research paper (scientific journal)

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.　Vol. 83　No. 12　p. 1481-1488　2011/04　Research paper (scientific journal)

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　Vol. 114　No. 45　p. 12116-12123　2011/04　Research paper (scientific journal)

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.　Vol. 108　No. 19-20　p. 2533-2541　2011/04　Research paper (scientific journal)

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.　Vol. 108　No. 19-20　p. 2559-2578　2011/04　Research paper (scientific journal)

DFT Calculations for the Heterojunction Effect Between Metal Clusters and the Stabilizer Molecules

M. Okumura, Y. Kitagawa, T. Kawakami

Int. J. Quant. Chem.　Vol. 110　No. 15　p. 2903-2911　2011/04　Research paper (scientific journal)

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.　Vol. 110　No. 15　p. 3053-3060　2011/04　Research paper (scientific journal)

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.　Vol. 498　No. 4-6　p. 253-258　2011/04　Research paper (scientific journal)

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　Vol. 30　No. 18　p. 3116-3120　2011/04　Research paper (scientific journal)

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.　Vol. 23　No. 1-2　p. 22-28　2011/04　Research paper (scientific journal)

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.　Vol. 23　No. 1-2　p. 83-87　2011/04　Research paper (scientific journal)

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　Vol. 505　No. 1-3　p. 11-15　2011/04　Research paper (scientific journal)

MicroRNA-mediated downregulation of mTOR/FGFR3 controls tumor growth induced by Src-related oncogenic pathways

Mitsutaka Okumura

Oncogene　2011　Research paper (scientific journal)

3D1112 Reduction of side reaction due to mutations in P450 vitamin D3 hydroxylase : Free energy and quantum chemical calculations(3D Protein: Structure & Function 2,The 49th Annual Meeting of the Biophysical Society of Japan)

Shimada Jiro, Fukunishi Yoshifumi, Fukunishi Hiroaki, Yagi Hirotaka, Isobe Hiroshi, Okumura Mitsutaka, Yamaguchi Kizashi, Kamijo Ken'ichi

Seibutsu Butsuri　Vol. 51　2011

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　Vol. 23　No. 3-4　p. 287-296　2011　Research paper (scientific journal)

INSTABILITY IN CHEMICAL BONDS: UNO CASCC, RESONATING UCC AND APPROXIMATELY PROJECTED UCC METHODS TO QUASI-DEGENERATE ELECTRONIC SYSTEMS

Mitsutaka Okumura

Recent Progress in Coupled Cluster Methods: Theory and Applications　Vol. 11　p. 573-603　2010/10/01　Research paper (scientific journal)

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　Vol. 28　No. 9-10　p. 1768-1775　2010/10　Research paper (scientific journal)

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　Vol. 368　No. 1-2　p. 1-6　2010/10　Research paper (scientific journal)

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　Vol. 110　No. 12　p. 2221-2230　2010/10　Research paper (scientific journal)

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　Vol. 114　No. 30　p. 7967-7974　2010/10　Research paper (scientific journal)

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　Vol. 39　No. 4　p. 358-359　2010/10　Research paper (scientific journal)

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　Vol. 39　No. 8　p. 878-880　2010/10　Research paper (scientific journal)

Theoretical Investigation for the Catalytic Activities of Precious Metal Clusters

OKUMURA MITSUTAKA

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　Vol. 113　No. 52　p. 15041-15046　2009/12　Research paper (scientific journal)

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　Vol. 483　No. 1-3　p. 168-171　2009/10　Research paper (scientific journal)

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　Vol. 28　No. 9-10　p. 2044-2052　2009/10　Research paper (scientific journal)

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　Vol. 109　No. 15　p. 3723-3744　2009/10　Research paper (scientific journal)

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　Vol. 28　No. 9-10　p. 1750-1753　2009/10　Research paper (scientific journal)

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　Vol. 28　No. 9-10　p. 1945-1949　2009/10　Research paper (scientific journal)

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　Vol. 28　No. 9-10　p. 1714-1717　2009/10　Research paper (scientific journal)

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　Vol. 28　No. 9-10　p. 1668-1671　2009/10　Research paper (scientific journal)

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　Vol. 143　No. 3-4　p. 282-285　2009/10　Research paper (scientific journal)

Theoretical calculations of the pressure effect for the beta-phase of p-NPNN

M. Okumura, Y. Kitagawa, T. Kawakami, K. Yamaguchi

Polyhedron　Vol. 28　No. 9-10　p. 1898-1902　2009/10　Research paper (scientific journal)

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　Vol. 113　No. 38　p. 12790-12795　2009/10　Research paper (scientific journal)

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　Vol. 109　No. 15　p. 3649-3658　2009/10　Research paper (scientific journal)

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　Vol. 113　No. 52　p. 15171-15187　2009/10　Research paper (scientific journal)

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　Vol. 113　No. 52　p. 15281-15297　2009/10　Research paper (scientific journal)

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　Vol. 109　No. 15　p. 3811-3818　2009/10　Research paper (scientific journal)

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　Vol. 28　No. 9-10　p. 2092-2096　2009/10　Research paper (scientific journal)

Hydrogen Dissociation by Gold Clusters

T. Fujitani, I. Nakamura, T. Akita, M. Okumura, M. Haruta

Angewandte Chemie International Edition　Vol. 48　No. 50　p. 9515-9518　2009/10　Research paper (scientific journal)

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　Vol. 109　No. 15　p. 3745-3766　2009/10　Research paper (scientific journal)

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　Vol. 109　No. 15　p. 3632-3640　2009/10　Research paper (scientific journal)

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　Vol. 109　No. 14　p. 3315-3324　2009/10　Research paper (scientific journal)

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　Vol. 109　No. 15　p. 3641-3648　2009/10　Research paper (scientific journal)

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　Vol. 28　No. 9-10　p. 1628-1633　2009/10　Research paper (scientific journal)

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　Vol. 262　No. 2　p. 280-286　2009/10　Research paper (scientific journal)

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　Vol. 48　No. 14　p. 6680-6691　2009/07　Research paper (scientific journal)

CHARGE-TRANSFER-INDUCED LUMINESCENCE (CTIL) MECHANISMS OF CHEMI- AND BIOLUMINESCENCE REACTIONS

K. Yamaguchi, H. Isobe, S. Yamanaka, M. Okumura

BIOLUMINESCENCE AND CHEMILUMINESCENCE　p. 261-264　2009　Research paper (international conference proceedings)

THEORETICAL CONSIDERATIONS ON THE ROLES OF HYDROGEN BONDING IN THERMAL DECOMPOSITION OF PEROXIDES

H. Isobe, S. Yamanaka, M. Okumura, K. Yamaguchi

BIOLUMINESCENCE AND CHEMILUMINESCENCE　p. 119-122　2009　Research paper (international conference proceedings)

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　Vol. 108　No. 4　p. 631-650　2008/10　Research paper (scientific journal)

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　Vol. 108　No. 15　p. 2950-2965　2008/10　Research paper (scientific journal)

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　Vol. 456　No. 1-3　p. 76-79　2008/10　Research paper (scientific journal)

Theoretical studies of charge-transfer-induced luminescence in molecular and bimolecular systems

H. Isobe, S. Yamanaka, M. Okumura, K. Yamaguchi

Luminescence　Vol. 23　No. 2　p. 74-74　2008/10　Research paper (scientific journal)

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　Vol. 112　No. 17　p. 4020-4028　2008/10　Research paper (scientific journal)

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　Vol. 459　No. 1-6　p. 133-136　2008/10　Research paper (scientific journal)

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　Vol. 108　No. 15　p. 2881-2887　2008/10　Research paper (scientific journal)

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　Vol. 108　No. 15　p. 3016-3041　2008/10　Research paper (scientific journal)

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　Vol. 108　No. 15　p. 2888-2895　2008/10　Research paper (scientific journal)

Theoretical considerations on the roles of hydrogen bonding in thermal decomposition of peroxides

H. Isobe, S. Yamanaka, M. Okumura, K. Yamaguchi

LUMINESCENCE　Vol. 23　No. 2　p. 74-74　2008/03

3P-111 Theoretical studies on the electronic structure of the active site of Tyrosinase(The 46th Annual Meeting of the Biophysical Society of Japan)

Saito Toru, Kitagawa Yasutaka, Okumura Mitsutaka

Seibutsu Butsuri　Vol. 48　2008

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　Vol. 107　No. 15　p. 3094-3102　2007/12　Research paper (scientific journal)

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　Vol. 446　No. 1-3　p. 228-232　2007/09　Research paper (scientific journal)

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.　Vol. 107　No. 15　p. 3250-3265　2007/08　Research paper (scientific journal)

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　Vol. 36　No. 8　p. 1000-1001　2007/08　Research paper (scientific journal)

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　Vol. 26　No. 9-11　p. 2135-2141　2007/06　Research paper (scientific journal)

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　Vol. 26　No. 9-11　p. 2367-2374　2007/06　Research paper (scientific journal)

Theoretical studies of d-d magnetic interaction in organic superconductors

Mao Takenaka, Youhei Nishimura, Takashi Kawakami, Yasutaka Kitagawa, Mitsutaka Okumura, Kizashi Yamaguchi

POLYHEDRON　Vol. 26　No. 9-11　p. 2304-2308　2007/06　Research paper (scientific journal)

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　Vol. 26　No. 9-11　p. 2309-2312　2007/06　Research paper (scientific journal)

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　Vol. 26　No. 9-11　p. 2335-2341　2007/06　Research paper (scientific journal)

(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　Vol. 34　No. 8-9　p. 737-742　2007/06　Research paper (scientific journal)

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　Vol. 111　No. 3-4　p. 311-315　2007/05　Research paper (scientific journal)

Analytical TEM observation of Au nano-particles on cerium oxide

Tomoki Akita, Mitsutaka Okumura, Koji Tanaka, Masanori Kohyama, Masatake Haruta

CATALYSIS TODAY　Vol. 117　No. 1-3　p. 62-68　2007/05　Research paper (scientific journal)

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　Vol. 241　p. 223-+　2007　Research paper (international conference proceedings)

Theoretical study of H2O and O-2 adsorption on Au small clusters

Mitsutaka Okumura, Masatake Haruta, Yasutaka Kitagawa, Kizashi Yamaguchi

GOLD BULLETIN　Vol. 40　No. 1　p. 40-44　2007　Research paper (scientific journal)

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　Vol. 420　No. 4-6　p. 397-400　2006/04　Research paper (scientific journal)

Theoretical Studies of Magnetic Orderings in the β- and γ-Phases of P-NPNN and Related Nitroxides

Mitsutaka Okumura

Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals　2006　Research paper (scientific journal)

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　Vol. 7A-B　p. 499-502　2006　Research paper (international conference proceedings)

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　Vol. 105　No. 6　p. 615-627　2005/12　Research paper (scientific journal)

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　Vol. 24　No. 16-17　p. 2701-2707　2005/11　Research paper (scientific journal)

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　Vol. 24　No. 16-17　p. 2778-2783　2005/11　Research paper (scientific journal)

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　Vol. 24　No. 16-17　p. 2751-2757　2005/11　Research paper (scientific journal)

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　Vol. 24　No. 16-17　p. 2720-2725　2005/11　Research paper (scientific journal)

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　Vol. 24　No. 16-17　p. 2745-2750　2005/11　Research paper (scientific journal)

Theoretical direct evaluation of inter-dimer J values in BETS salts

T Kawakami, T Taniguchi, M Shoji, Y Kitagawa, M Okumura, K Yamaguchi

POLYHEDRON　Vol. 24　No. 16-17　p. 2382-2388　2005/11　Research paper (scientific journal)

Possibilities of magnetic modifications of DNA wires, sheets and related materials

K Yamaguchi, T Taniguchi, T Kawakami, T Hamamoto, M Okumura

POLYHEDRON　Vol. 24　No. 16-17　p. 2758-2766　2005/11　Research paper (scientific journal)

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　Vol. 24　No. 16-17　p. 2708-2715　2005/11　Research paper (scientific journal)

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　Research paper (scientific journal)

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　Vol. 105　No. 6　p. 628-644　2005/10　Research paper (scientific journal)

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　Vol. 154　No. 1-3　p. 317-320　2005/10　Research paper (scientific journal)

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　Vol. 154　No. 1-3　p. 313-316　2005/10　Research paper (scientific journal)

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　Research paper (scientific journal)

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　Vol. 105　No. 6　p. 655-671　2005/10　Research paper (scientific journal)

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　Vol. 105　No. 6　p. 687-700　2005/10　Research paper (scientific journal)

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　Vol. 154　No. 1-3　p. 321-324　2005/10　Research paper (scientific journal)

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　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　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　Vol. 291　No. 1-2　p. 37-44　2005/06　Research paper (scientific journal)

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　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　Vol. 109　No. 9　p. 3956-3965　2005/03　Research paper (scientific journal)

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　Vol. 100　No. 6　p. 887-906　2004/11　Research paper (scientific journal)

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　Vol. 9　No. 9　p. 792-807　2004/11　Research paper (scientific journal)

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　Vol. 100　No. 6　p. 907-917　2004/10　Research paper (scientific journal)

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　Vol. 100　No. 6　p. 927-936　2004/10　Research paper (scientific journal)

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　Vol. 100　No. 6　p. 943-956　2004/10　Research paper (scientific journal)

Local barrier height of Ir/TiO2 model catalysts

Y.Maeda, T. Akita, M. Okumura

Jpn. J. Appl. Phys　Vol. 43　No. 7　p. 4595-4598　2004/10　Research paper (scientific journal)

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　Vol. 37　No. 2　p. 265-269　2004/10　Research paper (scientific journal)

Vital Role of Moisture in the Catalysis of Supported Gold Nanoparticles

Masakazu Daté, Mitsutaka Okumura, Susumu Tsubota, Masatake Haruta

Angewandte Chemie　Vol. 43　No. 16　p. 2129-2132　2004/09　Research paper (scientific journal)

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　Vol. 263　No. 1　p. 19-26　2004/08　Research paper (scientific journal)

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　Vol. 53　No. 1　p. 29-35　2004/07　Research paper (scientific journal)

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.　Vol. 222　No. 1-4　p. 409-414　2004/05　Research paper (scientific journal)

Vital role of moisture in the catalytic activity of supported gold nanoparticles.

Masakazu Daté, Mitsutaka Okumura, Susumu Tsubota, Masatake Haruta

Angewandte Chemie (International ed. in English)　Vol. 43　No. 16　p. 2129-32　2004/04/13　Research paper (scientific journal)

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　Vol. 56　No. 3　p. 35-38　2004/04

Quantum Chemistry lab.

M. Okumura, T. Kawakami, Y. Kitagawa, K. Yamaguchi

2004/04　Research paper (bulletin of university, research institution)

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)　Vol. 253　No. 1　p. 75-89　2003/12　Research paper (scientific journal)

(5) Moisture Effect on CO Oxidation over Supported Gold Catalysts

Masakazu Dat&eacute, Mitsutaka Okumura†, Susumu Tsubota, Masatake Haruta

Proceedings in Gold2003　2003/09　Research paper (scientific journal)

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　Vol. 24　No. 6　p. 864-880　2003/06/20　Research paper (international conference proceedings)

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)　Vol. 199　No. 1-2　p. 73-84　2003/05　Research paper (scientific journal)

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　Vol. 24　No. 6　p. 864-880　2003/04　Research paper (scientific journal)

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)　Vol. 41　No. 1-2　p. 43-52　2003/04　Research paper (scientific journal)

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　Vol. 52　No. 1　p. 21-26　2003　Research paper (scientific journal)

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　Vol. 52　No. 2　p. 119-124　2003　Research paper (scientific journal)

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　Vol. 212　No. 1　p. 119-123　2002/11　Research paper (scientific journal)

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　Vol. 514　No. 1-3　p. 267-272　2002/08　Research paper (scientific journal)

Hydrogenation of 1,3-butadiene and of crotonaldehyde over highly dispersed Au catalysts

M Okumura, T Akita, M Haruta

CATALYSIS TODAY　Vol. 74　No. 3-4　p. 265-269　2002/06　Research paper (scientific journal)

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　Vol. 208　No. 2　p. 485-489　2002/06　Research paper (scientific journal)

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　Vol. 203　No. 1　p. 168-174　2001/10　Research paper (scientific journal)

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　Vol. 217　No. 1-2　p. 165-172　2001/09　Research paper (scientific journal)

Epoxidation of propylene over gold catalysts supported on non-porous silica

CX Qi, T Akita, M Okumura, M Haruta

APPLIED CATALYSIS A-GENERAL　Vol. 218　No. 1-2　p. 81-89　2001/09　Research paper (scientific journal)

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　Vol. 217　No. 1-2　p. 231-239　2001/09　Research paper (scientific journal)

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　Vol. 346　No. 1-2　p. 163-168　2001/09　Research paper (scientific journal)

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　Vol. 213　No. 2　p. 225-232　2001/05　Research paper (scientific journal)

Deposition of gold nanoparticles by use of an organo-gold complex

M Okumura, S Tsubota, M Haruta

PHYSICS AND CHEMISTRY OF CLUSTERS　Vol. 117　p. 307-308　2001　Research paper (international conference proceedings)

Low-temperature methanol synthesis catalyzed over ultrafine palladium particles supported on cerium oxide

Y Matsumura, WJ Shen, Y Ichihashi, M Okumura

JOURNAL OF CATALYSIS　Vol. 197　No. 2　p. 267-272　2001/01　Research paper (scientific journal)

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　Vol. 39　No. 2　p. 423-434　2001　Research paper (scientific journal)

Surface reducibility of cerium oxide modified with palladium

Y Matsumura, WJ Shen, Y Ichihashi, Y Morisawa, M Okumura

CHEMISTRY LETTERS　No. 8　p. 880-881　2000/08　Research paper (scientific journal)

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　Vol. 128　p. 274-279　2000/06　Research paper (scientific journal)

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　No. 4　p. 396-397　2000/04　Research paper (scientific journal)

Syntheses and EELS characterization of water-soluble multi-hydroxyl Gd@C-82 fullerenols

Mitsutaka Okumura

Chemical Physics Letters　2000　Research paper (scientific journal)

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　Vol. 64　No. 1　p. 23-25　2000　Research paper (scientific journal)

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　Vol. 190　No. 1-2　p. 43-50　2000/01　Research paper (scientific journal)

Low-temperature methanol synthesis catalyzed over Pd/CeO2

Y Matsumura, WJ Shen, Y Ichihashi, M Okumura

CHEMISTRY LETTERS　No. 10　p. 1101-1102　1999/10　Research paper (scientific journal)

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　Vol. 80　No. 3　p. 223-228　1999/07　Research paper (scientific journal)

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　Vol. 308　No. 3-4　p. 181-186　1999/07　Research paper (scientific journal)

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　Research paper (scientific journal)

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　Vol. 118　p. 277-284　1998　Research paper (scientific journal)

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　Vol. 51　No. 1-2　p. 53-58　1998　Research paper (scientific journal)

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　No. 4　p. 315-316　1998　Research paper (scientific journal)

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　Vol. 95　No. 1-2　p. 143-149　1997/02　Research paper (scientific journal)

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　Vol. 44　No. 3-4　p. 189-191　1997　Research paper (scientific journal)

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　Vol. 285　p. 493-498　1996　Research paper (scientific journal)

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　Vol. 233　No. 3　p. 257-265　1995/02　Research paper (scientific journal)

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　Vol. 233　No. 1-2　p. 88-94　1995/02　Research paper (scientific journal)

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　Vol. 228　No. 6　p. 575-582　1994/10　Research paper (scientific journal)

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　Vol. 226　No. 3-4　p. 372-380　1994/08　Research paper (scientific journal)

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　Vol. 116　p. 177-183　1994/07　Research paper (scientific journal)

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　Vol. 116　p. 205-218　1994/07　Research paper (scientific journal)

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　Vol. 225　No. 1-3　p. 213-220　1994/07　Research paper (scientific journal)

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　Vol. 219　No. 1-2　p. 36-44　1994/03　Research paper (scientific journal)

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　Research paper (scientific journal)

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　Research paper (scientific journal)

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　Research paper (scientific journal)

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　Vol. 210　No. 1-3　p. 201-210　1993/07　Research paper (scientific journal)

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　Vol. 207　No. 1　p. 1-8　1993/05　Research paper (scientific journal)

MECHANICAL-PROPERTIES AND MICROSTRUCTURES OF MACHINABLE SILICON-CARBIDE

Mitsutaka Okumura

Journal of Materials Science　1993　Research paper (scientific journal)

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　p. 1785-1788　1993　Research paper (international conference proceedings)

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　p. 221-224　1993　Research paper (international conference proceedings)

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　Vol. 232　p. 35-44　1993　Research paper (scientific journal)

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　Vol. 232　p. 401-420　1993　Research paper (scientific journal)

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　p. 501-515　1993　Research paper (scientific journal)

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　Vol. 190　No. 3-4　p. 353-360　1992/03　Research paper (scientific journal)

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　Vol. 216-18　p. 229-234　1992　Research paper (scientific journal)

NEW MODELS FOR ORGANIC MAGNETIC CONDUCTORS OR ORGANIC KONDO AND DENSE KONDO SYSTEMS

K YAMAGUCHI, M OKUMURA, T FUENO, K NAKASUJI

SYNTHETIC METALS　Vol. 43　No. 3　p. 3631-3634　1991/06　Research paper (scientific journal)

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　Vol. 182　p. 1-15　1990　Research paper (scientific journal)