Theoretical elucidation of the structure, bonding, and reactivity of the CaMn4Ox clusters in the whole Kok cycle for water oxidation embedded in the oxygen evolving center of photosystem II. New molecular and quantum insights into the mechanism of the O–O bond formation

Kizashi Yamaguchi, Koichi Miyagawa, Mitsuo Shoji, Takashi Kawakami, Hiroshi Isobe, Shusuke Yamanaka, Takahito Nakajima

Photosynthesis Research　2023/11/09　Research paper (scientific journal)

The Nature of the Chemical Bonds of High-Valent Transition–Metal Oxo (M=O) and Peroxo (MOO) Compounds: A Historical Perspective of the Metal Oxyl–Radical Character by the Classical to Quantum Computations

Kizashi Yamaguchi, Hiroshi Isobe, Mitsuo Shoji, Takashi Kawakami, Koichi Miyagawa

Molecules　Vol. 28　No. 20　p. 7119-7119　2023/10/16　Research paper (scientific journal)

Theoretical Study on TiOOH Production over Au/TiO2 Catalyst —Support Dependency of Propylene Oxide Production—

Yasutaka Hamada, Yuki Mishima, Tomohisa Yonemori, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura

Chemistry Letters　Vol. 52　No. 12　p. 861-864　2023/10/07

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)

Spin-Peierls transition to a Haldane phase

Hironori Yamaguchi, Hiroki Takahashi, Takashi Kawakami, Kiyomi Okamoto, Toru Sakai, Takeshi Yajima, Yoshiki Iwasaki

Physical Review B　Vol. 107　No. 16　2023/04/26　Research paper (scientific journal)

化学反応における対称性の破れの理論（１３） PSIIの酸素発生サイトの分子システム構造と水挿入およびプロトン放出経路再訪

山口兆, 庄司光男, 宮川晃一, 磯部寛, 川上貴資, 中嶋隆人

豊田研究報告　Vol. 76　p. 87-95　2023

Model calculations for the prediction of the diradical character of physisorbed molecules: p-benzyne/MgO and p-benzyne/SrO

Kohei Tada, Takashi Kawakami, Yoyo Hinuma

Physical Chemistry Chemical Physics　Vol. 25　No. 43　p. 29424-29436　2023　Research paper (scientific journal)

Geometric, electronic and spin structures of the CaMn4O5 catalyst for water oxidation in oxygen-evolving photosystem II. Interplay between experiments and theoretical computations

K. Yamaguchi, M. Shoji, H. Isobe, T. Kawakami, K. Miyagawa, M. Suga, F. Akita, J.-R. Shen

Coord. Chem. Rev.　Vol. 471　p. 214742-1-214742-33　2022/11/15　Research paper (scientific journal)

Observation of thermodynamics originating from a mixed-spin ferromagnetic chain

H. Yamaguchi, S. C. Furuya, S. Morota, S. Shimono, T. Kawakami, Y. Kusanose, Y. Shimura, K. Nakano, Y. Hosokoshi

Phys. Rev. B　Vol. 106　No. 10　p. L100404-1-L100404-5　2022/09/15　Research paper (scientific journal)

Elucidation of a multiple S3 intermediates model for water oxidation in the oxygen evolving complex of photosystem II. Calcium-assisted concerted O-O bond formation

K. Yamaguchi, K. Miyagawa, M. Shoji, H. Isobe, T. Kawakami

Chem. Phys. Lett.　Vol. 806　p. 140042-1-140042-12　2022/09/14　Research paper (scientific journal)

表面ジラジカル性の解析技術の開発と表面吸着効果の理論検討

多田 幸平・尾崎 弘幸・藤丸 航志・北河 康隆・川上 貴資・奥村 光隆・田中 真悟

表面と真空　Vol. 65　No. 9　p. 394-399　2022/09/01　Research paper (scientific journal)

化学反応における対称性の破れの理論（12）：光合成水分解反応中間体の結合クラスター(DLPNO Coupled-Cluster (CC) SD(T0))計算

山口兆, 宮川晃一, 庄司光男, 磯部寛, 川上貴資, 中嶋隆人

豊田研究報告　Vol. 75　p. 107-128　2022/04/01　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)

K. Tada, H. Ozaki, K. Fujimaru, Y. Kitagawa, T. Kawakami, M. Okumura

e-J. Surf. Sci. Nanotech.　Vol. 20　p. 59-67　2022/03/19　Research paper (scientific journal)

Relative energies among S3 intermediates in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Possible pathways of water insertion in the S2 to S3 transition

K. Miyagawa, M. Shoji, H. Isobe, T. Kawakami, T. Nakajima, K. Yamaguchi

Chem. Phys. Lett.　Vol. 793　p. 139439-1-139439-12　2022/02/04　Research paper (scientific journal)

Relative energies among proton-shifted S2 isomers in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Proton transfer coupled spin transitions of the CaMn4Ox cluster in OEC of PSII

K. Miyagawa, M. Shoji, H. Isobe, T. Kawakami, T. Nakajima, K. Yamaguchi

Chem. Phys. Lett.　Vol. 790　p. 139357-1-139357-11　2022/01/14　Research paper (scientific journal)

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

K. Tada, H. Ozaki, K. Fujimaru, Y. Kitagawa, T. Kawakami, M. Okumura

Phys. Chem. Chem. Phys.　Vol. 23　No. 44　p. 25024-25028　2021/10/26　Research paper (scientific journal)

Mechanism of Water Oxidation in Photosynthesis Elucidated by Interplay Between Experiment and Theory

K. Yamaguchi, S. Yamanaka, H. Isobe, M. Shoji, T. Kawakami, K. Miyagawa

Advances in Photosynthesis and Respiration　Vol. 47　p. 39-80　2021/09/10　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

T. Maruyama, J. Ohnari, K. Tada, Y. Hinuma, T. Kawakami, S. Yamanaka, M. Okumura

Chem. Lett.　Vol. 50　No. 10　p. 1801-1805　2021/07/15　Research paper (scientific journal)

Magnetic Properties of a Mixed Spin-\((1/2,5/2)\) Chain in (4-Cl-o-MePy-V)FeCl4

H. Yamaguchi, T. Okita, Y. Iwasaki, Y. Kono, Y. Hosokoshi, T. Kida, A. Matsuo, T. Kawakami, M. Hagiwara

J. Phys. Soc. Jpn.　Vol. 90　No. 6　p. 64707-1-64707-9　2021/05/21　Research paper (scientific journal)

Gibbs energy of hydrogen adsorption on Pt surface by machine learning potential and metadynamics

A. Hayashi, Y. Ato, A. Yamamoto, H. Yoshida, S. Yamanaka, T. Kawakami, M. Okumura

Chem. Lett.　Vol. 50　p. 1329-1332　2021/04/15　Research paper (scientific journal)

化学反応における対称性の破れの理論（11）：開核分子種のアンソローバル及びアイソスピン類似に基づく酸化反応解析

山口兆, 庄司光男, 磯部寛, 川上貴資, 宮川晃一, 中嶋隆人

豊田研究報告　Vol. 74　p. 132-152　2021/04/01　Research paper (scientific journal)

Isolobal and isospin analogy between organic and inorganic open-shell molecules Application to oxygenation reactions by active oxygen and oxy-radicals and water oxidation in the native and artificial photosynthesis

K. Yamaguchi, K. Miyagawa, H. Isobe, M. Shoji, T. Kawakami, S. Yamanaka

Advances in Quantum Chemistry　Vol. 84　p. 425-564　2021/04/01　Research paper (scientific journal)

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

K. Tada, Y. Kitagawa, T. Kawakami, M. Okumura, S. Tanaka

Chem. Lett.　Vol. 50　No. 2　p. 392-396　2021/02/05　Research paper (scientific journal)

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

K. Tada, S. Yamanaka, T. Kawakami, Y. Kitagawa, M. Okumura, K. Yamaguchi, S. Tanaka

Chem. Phys. Lett.　Vol. 765　p. 138291-1-138291-8　2020/12/19　Research paper (scientific journal)

Relative stability among intermediate structures in S-2 state of CaMn4O5 cluster in PSII by using hybrid-DFT and DLPNO-CC methods and evaluation of magnetic interactions between Mn ions

K. Miyagawa, T. Kawakami, Y. Suzuki, H. Isobe, M. Shoji, S. Yamanaka, M. Okumura, T. Nakajima, K. Yamaguchi

J. Photochem. Photobiol. A: Chem.　Vol. 405　p. 112923-1-112923-16　2020/09/17　Research paper (scientific journal)

A three states model for hydrogen abstraction reactions with the cytochrome P450 compound I is revisited. Isolobal and isospin analogy among Fe(IV)=O, O=O and O

K. Miyagawa, H. Isobe, M. Shoji, T. Kawakami, S. Yamanaka, K. Yamaguchi

J. Photochem. Photobiol. A: Chem.　Vol. 405　p. 112902-1-112902-14　2020/09/11　Research paper (scientific journal)

Development of broken-symmetry (BS) methods in chemical reactions A theoretical view of water oxidation in photosystem II and related systems

K. Yamaguchi, H. Isobe, M. Shoji, K. Miyagawa, S. Yamanaka, T. Kawakami, T. Nakajima

J. Photochem. Photobiol. A: Chem.　Vol. 402　p. 112791-1-112791-22　2020/08/01　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

A. Hayashi, Y. Ato, K. Tada, H. Koga, T. Kawakami, S. Yamanaka, M. Okumura

J. Phys. Chem. C　Vol. 124　No. 31　p. 17039-17047　2020/07/06　Research paper (scientific journal)

Experimental realization of Lieb-Mattis plateau in a quantum spin chain

H. Yamaguchi, T. Okita, Y. Iwasaki, Y. Kono, N. Uemoto, Y. Hosokoshi, T. Kida, T. Kawakami, A. Matsuo, M. Hagiwara

Scientific Reports (Nature research)　Vol. 10　No. 1　p. 9193-1-9193-6　2020/06/08　Research paper (scientific journal)

Magnetic properties of a spin-2 antiferromagnet with metal-radical hybrid spins

Y. Iwasaki, T. Okabe, N. Uemoto, Y. Kono, Y. Hosokoshi, S. Nakamura, S. Kittaka, T. Sakakibara, M. Hagiwara, T. Kawakami, H. Yamaguchi

Phys. Rev. B　Vol. 101　No. 17　p. 174412-1-174412-6　2020/05/07　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

K. Tada, T. Kawakami, S. Tanaka, M. Okumura, K. Yamaguchi

Adv. Theory Simul.　Vol. -　No. 7　p. 2000050-1-2000050-17　2020/04/01　Research paper (scientific journal)

Electronic and spin structures of CaMn4Ox clusters in the S-0 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

K. Miyagawa, S. Yamanaka, H. Isobe, M. Shoji, T. Kawakami, M. Taniguchi, M. Okumura, K. Yamaguchi

Phys. Chem. Chem. Phys.　Vol. 22　p. 27191-27205　2020/04/01　Research paper (scientific journal)

化学反応における対称性の破れの理論（10）：光合成水分解CaMn4O5クラスターのXFEL光を用いたSFX法によるS3中間体構造再訪

山口兆, 庄司光男, 磯部寛, 川上貴資, 宮川晃一, 中嶋隆人

豊田研究報告　Vol. 73　p. 113-130　2020/04/01　Research paper (scientific journal)

Theory of chemical bonds in metalloenzymes XXIII Fundamental principles for the photo-induced water oxidation in oxygen evolving complex of photosystem II

K. Yamaguchi, S. Yamanaka, H. Isobe, M. Shoji, K. Miyagawa, T. Kawakami

Mol. Phys.　Vol. -　p. e1725168-1-e1725168-30　2020/02/19　Research paper (scientific journal)

UNO(ULO) active space for multireference calculations on classical and quantum computers. Revisit to the iron-sulfur complexes

K. Miyagawa, M. Shoji, H. Isobe, S. Yamanaka, T. Kawakami, M. Okumura, K. Yamaguchi

Chem. Lett.　Vol. 746　p. 137252-1-137252-9　2020/02/19　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

K. Miyagawa, M. Shoji, H. Isobe, S. Yamanaka, T. Kawakami, M. Okumura, K. Yamaguchi

Mol. Phys.　Vol. -　p. e1760388-1-e1760388-28　2020/01/31　Research paper (scientific journal)

Comparison of Effective Exchange Integrals of H-H and H-He-H Chains vs. Single Molecules: A Theoretical Study

K. Tada, T. Kawakami, Y. Kitagawa, M. Okumura, K. Yamaguchi, S. Tanaka

Chem. Lett.　Vol. 49　No. 2　p. 137-140　2019/11/28　Research paper (scientific journal)

Spin contamination errors on spin-polarized density functional theory/plane-wave calculations for crystals of one-dimensional materials

K. Tada, S. Tanaka, T. Kawakami, Y. Kitagawa, M. Okumura, K. Yamaguchi

Applied Physics Express　Vol. 12　No. 11　p. 115506-1-115506-6　2019/10/17　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 the S1 state of photosystem II

K. Miyagawa, T. Kawakami, Y. Suzuki, H. Isobe, M. Shoji, S. Yamanaka, M. Okumura, T. Nakajima, K. Yamaguchi

Mol. Phys.　Vol. -　p. e1666171-1-e1666171-19　2019/09/25　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

Chem. Phys. Lett.　Vol. 734　p. 136731-1-136731-11　2019/08/30　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

K. Miyagawa, T. Kawakami, H. Isobe, M. Shoji, S. Yamanaka, K. Nakatani, M. Okumura, T. Nakajima, K. Yamaguchi

Chem. Phys. Lett.　Vol. 732　p. 136660-1-136660-8　2019/08/06　Research paper (scientific journal)

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

T. Kawakami, K. Miyagawa, S. Sharma, T. Saito, M. Shoji, S. Yamada, S. Yamanaka, M. Okumura, T. Nakajima, K. Yamaguchi

J. Comp. Chem.　Vol. 40　p. 333-341　2019/04/01　Research paper (scientific journal)

Theoretical study of correlations between the coordination structures and catalytic activities in polymer-stabilized Au nanocluster catalysts

Y. Ato, A. Hayashi. H. Koga, K. Tada, T. Kawakami, S. Yamanaka, M. Okumura

J. Comp. Chem.　Vol. 40　No. 1　p. 224-230　2019/04/01　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 Si (i=0-3) of oxygen evolving complex of photosystem II

K. Yamaguchi, S. Yamanaka, H. Isobe, M. Shoji, K. Miyagawa, T. Nakajima, T. Kawakami, M. Okumura

Physiol. Plant.　Vol. 166　No. 1　p. 44-59　2019/04/01　Research paper (scientific journal)

Theoretical study of aerobic oxidation of alcohols over Au38 nanocluster by a two-step-modeling approach

Y. Ato, A. Hayashi, K. Tada, H. Koga, T. Kawakami, S. Yamanaka, M. Okumura

Chem. Phys. Lett.　Vol. 724　p. 115-121　2019/03/29　Research paper (scientific journal)

化学反応における対称性の破れの理論（9）：光合成水分解CaMn4O5クラスターのXFEL光を用いたSFX法によるSi(i=0-4)状態における中間体の新規構造と理論計算

山口兆, 庄司光男, 磯部寛, 川上貴資, 宮川晃一, 中嶋隆人

豊田研究報告　Vol. 72　p. 131-151　2019/03/28　Research paper (scientific journal)

Linear response functions of Densities and Spin densities for systematic modeling of the QM/MM approach for mono and polynuclear transition metal systems

C. K. Kitagawa, T. Maruyama, J. Oonari, Y. Mitsuta, T. Kawakami, M. Okumura, K. Yamaguchi, S. Yamanaka

Molecules　Vol. 24　p. 821-1-821-29　2019/02/25　Research paper (scientific journal)

Theoretical investigation of the effect of phosphate doping on the aggregation of Au atoms on an Al2O3 (0001) surface

K. Tada, H. Koga, H. Sakurai, S. Tanaka, Y. Ato, A. Hayashi, T. Kawakami, S. Yamanaka, M. Okumura

Applied Surface Science　Vol. 465　p. 1003-1013　2019/01/28　Research paper (scientific journal)

Field-induced quantum magnetism in the verdazyl-based charge-transfer salt [o-MePy-V-(p-Br) 2]FeCl 4

Y. Iwasaki, T. Kida, M. Hagiwara, T. Kawakami, Y. Kono, S. Kittaka, T. Sakakibara, Y. Hosokoshi, H. Yamaguchi

Phys. Rev. B　Vol. 98　p. 224411-1-224411-8　2018/12/07　Research paper (scientific journal)

Free-energy reaction root mapping of alanine tripeptide in water

Y. Mitsuta, J. Kastner, S. Yamanaka, T. Kawakami, M. Okumura

Mol. Phys.　Vol. 117　No. 17　p. 2284-2292　2018/10/25　Research paper (scientific journal)

光合成酸素発生中心CaMn4O5クラスターでのMn-OHとMn=O構造間の相対安定性−hybrid DFT法を越えてLPNO-CC, DMRG CAS, MR-DFT法へ−

川上貴資

アンサンブル　Vol. 20　No. 10　p. 234-237　2018/10/01　Research paper (scientific journal)

Au Atom Diffusions on Reduced and Cl-Adsorbed Rutile TiO2(110) Surfaces: A DFT + U Study

K. Tada, H. Koga, M. Okumura, A. Hayashi, Y. Ato, T. Kawakami, S. Yamanaka

e-J. Surf. Sci. Nanotech.　Vol. 16　p. 267-273　2018/06/14　Research paper (scientific journal)

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

A. Hayashi, Y. Ato, K. Tada, H. Koga, T. Kawakami, S. Yamanaka, M. Okumura

e-J. Surf. Sci. Nanotech.　Vol. 16　p. 242-246　2018/06/07　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

Chem. Phys. Lett.　Vol. 705　p. 85-91　2018/05/22　Research paper (scientific journal)

Automated search of minimum free-energy path by umbrella integration

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

J. Comput. Chem.　Vol. 39　No. 23　p. 1913-1921　2018/04/01　Research paper (scientific journal)

Automated exploration of free energy landscapes based on Umbrella Integration

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

Int. J. Mol. Sci.　Vol. 19　p. 937-1-937-14　2018/03/21　Research paper (scientific journal)

Theory of chemical bonds in metalloenzymes XXI. Possible mechanisms of water oxidation in oxygen evolving complex of photosystem II

K. Yamaguchi, M. Shoji, H. Isobe, S. Yamanaka, T. Kawakami, S. Yamada, M. Katouda, T. Nakajima

Mol. Phys.　Vol. 116　No. 5月6日　p. 717-745　2018/02/21　Research paper (scientific journal)

Effective S=2 antiferromagnetic spin chain in the charge-transfer salt (o-MePy-V)FeCl4

Y. Iwasaki, T. Kida, M. Hagiwara, T. Kawakami, Y. Hosokoshi, Y. Tamekuni, H. Yamaguchi

Phys. Rev. B　Vol. 97　p. 85113-1-85113-7　2018/02/08　Research paper (scientific journal)

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

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

Polyhedron　Vol. 136　p. 52-57　2017/11/04　Research paper (scientific journal)

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

T. Numata, T. Saito, T. Kawakami, S. Yamanaka, M. Okumura

Polyhedron　Vol. 136　p. 45-51　2017/11/04　Research paper (scientific journal)

電子相関を余すことなく取り込んでスピン状態を決定 スピンクロスオーバー錯体の静的・動的電子相関をDMRG CAS-NEVPT2法で

川上貴資

化学　Vol. 72　No. 8　p. 61-62　2017/08/01　Research paper (scientific journal)

Effects of halogens on interactions between a reduced TiO2 (110) surface and noble metal atoms: A DFT study

K. Tada, H. Koga, A. Hayashi, Y. Kondo, T. Kawakami, S. Yamanaka, M. Okumura

Applied Surface Science　Vol. 411　p. 149-162　2017/07/31　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)

S. Sano, T. Kawakami, S. Yoshimura, M. Shoji, S. Yamanaka, M. Okumura, T. Nakajima, K. Yamaguchi

Polyhedron　Vol. 136　p. 159-169　2017/04/08　Research paper (scientific journal)

UNO DMRG CASCI calculations of effective exchange integrals for m-phenylene-bis-methylene spin clusters

T. Kawakami, S. Sano, T. Saito, S. Sharma, M. Shoji, S. Yamada, Y. Takano, S. Yamanaka, M. Okumura, T. Nakajima, K. Yamaguchi

Mol. Phys.　Vol. 115　No. 17-18　p. 2154-2167　2017/04/01　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

T. Kawakami, T. Saito, S. Sharma, S. Yamanaka, S. Yamada, T. Nakajima, M. Okumura, K. Yamaguchi

Mol. Phys.　Vol. 115　No. 17-18　p. 2267-2284　2017/04/01　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　2017/04/01　Research paper (scientific journal)

化学反応における対称性の破れの理論（7）：光合成水分解CaMn4O5クラスターのXFEL光を用いたSFX法によるS3状態の観測結果と水分解反応機構

山口兆, 庄司光男, 磯部寛, 山中秀介, 川上貴資, 中嶋隆人

豊田研究報告　Vol. 70　p. 85-106　2017/04/01　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

K. Tada, H. Koga, A. Hayashi, Y. Kondo, T. Kawakami, S. Yamanaka, M. Okumura

Bull. Chem. Soc. Jpn.　Vol. 90　No. 5　p. 506-519　2017/02/09　Research paper (scientific journal)

Unconventional S=2 alternating chain realized by a metal-radical hybrid-spin approach

H. Yamaguchi, Y. Shinpuku, Y. Kono, S. Kittaka, T. Sakakibara, M. Hagiwara, T. Kawakami, K. Iwase, T. Ono, Y. Hosokoshi

Phys. Rev. B　Vol. 93　No. 11　p. 115145-1-115145-7　2016/03/29　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.

K. Sakata, Y. Ato, K. Tada, H. Koga, S. Yamanaka, T. Kawakami, T. Saito, M. Okumura

Chem. Lett.　Vol. 45　No. 3　p. 344-346　2016/01/08　Research paper (scientific journal)

Theoretical Studies on the Magnetic and Conductive Properties of Crystals Containing Open-Shell Trioxotriangulene Radicals

K. Kinoshita, T. Kawakami, Y. Morita, T. Saito, S. Yamanaka, M. Okumura, K. Yamaguchi

Bull. Chem. Soc. Jpn.　Vol. 89　No. 3　p. 315-333　2015/12/15　Research paper (scientific journal)

QM/MM study of hydrolysis of arginine catalysed by arginase

T. Saito, T. Kawakami, S. Yamanaka, M. Okumura

Mol. Phys.　Vol. 114　No. 3月4日　p. 431-439　2015/09/15　Research paper (scientific journal)

Nearsightedness-related indices of finite systems based on linear response function: one-dimensional cases

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

Mol. Phys.　Vol. 114　No. 3月4日　p. 380-388　2015/09/15　Research paper (scientific journal)

Theoretical investigation on the Au-anchor site in phosphate-doped Au/Al2O3 catalysts

K. Tada, H. Koga, K. Sakata, A. Oguni, T. Saito, T. Kawakami, S. Yamanaka, M. Okumura

e-J. Surf. Sci. Nanotech.　Vol. 13　p. 380-384　2015/07/25　Research paper (scientific journal)

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

T. Saito, T. Kawakami, S. Yamanaka, M. Okumura

J. Phys. Chem. B　Vol. 119　No. 23　p. 6952-6962　2015/05/19　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)

First Principle Calculations of Effective Exchange Integrals:Comparison between SR (BS) and MR Computational Results

K. Yamaguchi, S. Nishihara, T. Saito, S. Yamanaka, Y. Kitagawa, T. Kawakami, S. Yamada, H. Isobe, M. Okumura

AIP Conf. Proc.　Vol. 1642　p. 15-29　2015/02/01　Research paper (scientific journal)

Theoretical Study of Electronic Properties of Phenalenyl Radical and Zethrene Diradical Species: Possibility of Triplet Oxygen Adsorption onto Graphene Surface

K. Kinoshita, T. Kawakami, S. Yoshimura, T. Saito, Y. Kitagawa, S. Yamanaka, M. Okumura, K. Yamaguchi

Bull. Chem. Soc. Jpn.　Vol. 88　No. 1　p. 149-161　2014/09/22　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)

Theoretical Investigation on the Optical Properties of Diphosphine-protected Au-8 Cluster Complexes

S. Hayashi, K. Tada, K. Sakata, H. Koga, T. Kawakami, Y. Kitagawa, M. Okumura

Chem. Lett.　Vol. 43　No. 6　p. 880-882　2014/03/19　Research paper (scientific journal)

Fine-Tuning of Magnetic Interactions in Organic Spin Ladders

H. Yamaguchi, H. Miyagai, T. Shimokawa, K. Iwase, T. Ono, Y. Kono, N. Kase, K. Araki, S. Kittaka, T. Sakakibara, T. Kawakami, K. Okunishi, Y. Hosokoshi

J. Phys. Soc. Jpn.　Vol. 83　No. 3　p. 33707-1-33707-4　2014/02/24　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, H. Isobe, Y. Kitagawa, T. Kawakami, S. Yamada, M. Okumura

Mol. Phys.　Vol. 112　No. 3月4日　p. 485-507　2013/11/04　Research paper (scientific journal)

DFT calculations for aerobic oxidation of alcohols over neutral Au-6 cluster

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

Mol. Phys.　Vol. 112　No. 3月4日　p. 385-392　2013/08/19　Research paper (scientific journal)

DFT calculations for Au adsorption onto a reduced TiO2 (110) surface with the coexistence of Cl

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

Mol. Phys.　Vol. 112　No. 3月4日　p. 365-378　2013/08/13　Research paper (scientific journal)

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

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

Mol. Phys.　Vol. 112　No. 7　p. 995-1001　2013/08/13　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

J. Organometallic Chemistry　Vol. 743　p. 163-169　2013/06/28　Research paper (scientific journal)

DFT calculations for chlorine elimination from chlorine-adsorbed gold clusters by hydrogen

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

Chem. Phys. Lett.　Vol. 579　p. 94-99　2013/06/20　Research paper (scientific journal)

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　2013/05/18　Research paper (scientific journal)

Unconventional magnetic and thermodynamic properties of S=1/2 spin ladder with ferromagnetic legs

H. Yamaguchi, K. Iwase, T. Ono, T. Shimokawa, H. Nakano, Y. Shimura, N. Kase, S. Kittaka, T. Sakakibara, T. Kawakami, Y. Hosokoshi

Phys. Rev. Lett.　Vol. 110　No. 15　p. 157205-1-157205-5　2013/04/10　Research paper (scientific journal)

Theoretical studies of electronic structures, magnetic properties and electron conductivities of one-dimensional Ni-n (n=3, 5, 7) complexes

Y. Kitagawa, T. Matsui, Y. Nakanishi, Y. Shigeta, T. Kawakami, M. Okumura, K. Yamaguchi

Dalton Trans.　Vol. 42　No. 45　p. 16200-16208　2013/04/01　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. Yamaguchi

Int. J. Quant. Chem.　Vol. 113　No. 3　p. 290-295　2013/04/01　Research paper (scientific journal)

Theoretical investigation for the stability of the concave-bound cyclopentadienyl iron complex of sumanene

M. Okumura, Y. Nakanishi, K. Kinoshita, S. Yamada, Y. Kitagawa, T. Kawakami, S. Yamanaka, T. Amaya, T. Hirao

Int. J. Quant. Chem.　Vol. 113　No. 4　p. 437-442　2013/04/01　Research paper (scientific journal)

Ab initio DFT study of magneto-structural correlation of dinuclear mixed-valence Mn complexes

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

J. Phys. : Conference Series　Vol. 428　p. 012035-1-012035-7　2013/04/01　Research paper (scientific journal)

Two-Dimensional Honeycomb Lattice Consisting of a New Organic Radical 2-Cl-6-F-V

H. Yamaguchi, A. Toho, K. Iwase, T. Ono, T. Kawakami, T. Shimokawa, A. Matsuo, Y. Hosokoshi

J. Phys. Soc. Jpn.　Vol. 82　No. 4　p. 043713-1-043713-5　2013/03/29　Research paper (scientific journal)

Crystal structure and magnetic properties of honeycomb-like lattice antiferromagnet p-BIP-V2

H. Yamaguchi, S. Nagata, M. Tada, K. Iwase, T. Ono, S. Nishihara, Y. Hosokoshi, T. Shimokawa, H. Nakano, H. Nojiri, A. Matsuo, K. Kindo, T. Kawakami

Phys. Rev. B　Vol. 87　No. 12　p. 125120-1-125120-8　2013/03/14　Research paper (scientific journal)

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

Polyhedron　Vol. 66　p. 97-101　2013/03/07　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)

Calculation of magnetic properties and spectroscopic parameters of manganese clusters with density functional theory

K. Kanda, S. Yamanaka, T. Saito, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi

Progress in Theoretical Chemistry and Physics　Vol. 26　p. 449-460　2012/10/29　Research paper (scientific journal)

Density functional study of manganese complexes: protonation effects on geometry and magnetism

S. Yamanaka, K. Kanda, T. Saito, Y. Kitagawa, T. Kawakami, M. Ehara, M. Okumura, H. Nakamura, K. Yamaguchi

Progress in Theoretical Chemistry and Physics　Vol. 26　p. 461-473　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, A. Ito, T. Watanabe, T. Kawakami, M. Okumura, K. Yamaguchi

Chem. Phys. Lett.　Vol. 542　p. 19-25　2012/06/07　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　2012/06/01　Research paper (scientific journal)

Vibrational frequency without Spin Contamination Error - Approximately Spin Projected Force Constant

Y. Kitagawa, T. Saito, Y. Kataoka, Y. Nakanishi, T. Matsui, T. Kawakami, M. Okumura, K. Yamaguchi

AIP Conf. Proc.　Vol. 1504　p. 879-882　2012/04/01　Research paper (scientific journal)

Theory of Chemical Bonds in Metalloenzymes - Manganese Oxides Clusters in the Oxygen Evolution Center

K. Yamaguchi, M. Shoji, T. Saito, H. Isobe, S. Yamada, S. Nishihara, T. Kawakami, Y. Kitagawa, S. Yamanaka, M. Okumura

AIP Conf. Proc.　Vol. 1504　p. 63-79　2012/04/01　Research paper (scientific journal)

Does B3LYP correctly describe magnetism of manganese complexes with various oxidation numbers and various structural motifs?

S. Yamanaka, K. Kanda, T. Saito, Y. Kitagawa, T. Kawakami, M. Ehara, M. Okumura, H. Nakamura, K. Yamaguchi

Chem. Phys. Lett.　Vol. 519-20　p. 134-140　2011/11/19　Research paper (scientific journal)

Theoretical studies of d-d and d-pi-d magnetic interactions in (EDT-TTFVO)(2)FeBr4 crystals

M. Takenaka, T. Kawakami, A. Ito, K. Kinoshita, Y. Kitagawa, S. Yamanaka, K. Yamaguchi, M. Okumura

Polyhedron　Vol. 30　No. 18　p. 3284-3291　2011/08/06　Research paper (scientific journal)

Theoretical studies of host-guest interaction in the cavity of the nanoporous [Rh(2)bza(4)pyz](n) crystal

T. Kawakami, K. Kinoshita, A. Ito, Y. Kataoka, Y. Kitagawa, S. Yamanaka, K. Yamaguchi, M. Okumura

Polyhedron　Vol. 30　No. 18　p. 3292-3297　2011/08/03　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

T. Saito, S. Nishihara, S. Yamanaka, Y. Kitagawa, T. Kawakami, S. Yamada, H. Isobe, M. Okumura, K. Yamaguchi

Theor. Chem. Acc.　Vol. 130　No. 4月6日　p. 749-763　2011/06/03　Research paper (scientific journal)

Potential Energy Curve for Ring-Opening Reactions: Comparison Between Broken-Symmetry and Multireference Coupled Cluster Methods

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

J. Phys. Chem. A　Vol. 115　No. 22　p. 5625-5631　2011/05/13　Research paper (scientific journal)

Theoretical study on singlet oxygen adsorption onto surface of graphene-like aromatic hydrocarbon molecules

K. Kinoshita, T. Saito, A. Ito, T. Kawakami, Y. Kitagawa, S. Yamanaka, M. Okumura

Polyhedron　Vol. 30　No. 18　p. 3249-3255　2011/05/05　Research paper (scientific journal)

Ab initio study of magnetic interactions of manganese-oxide clusters

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

Polyhedron　Vol. 30　No. 18　p. 3256-3261　2011/05/03　Research paper (scientific journal)

Continuous optimization methods for ground-state searches of spin clusters

A. Oda, T. Kawakami, Y. Kitagawa, M. Okumura, O. Takahashi

Polyhedron　Vol. 30　No. 18　p. 3218-3223　2011/04/13　Research paper (scientific journal)

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

Y. Kataoka, Y. Miyazaki, K. Sato, Y. Saito, Y. Nakanishi, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi, W. Mori

Supramolecular Chemistry　Vol. 23　No. 3月4日　p. 287-296　2011/04/13　Research paper (scientific journal)

Theoretical study of absorption spectrum of dirhodium tetracarboxylate complex [Rh2(CH3COO)4(H2O)2] in aqueous solution revisited

Y. Kataoka, Y. Kitagawa, T. Saito, Y. Nakanishi, K. Sato, Y. Miyazaki, T. Kawakami, M. Okumura, W. Mori, K. Yamaguchi

Supramolecular Chemistry　Vol. 23　No. 3月4日　p. 329-336　2011/04/13　Research paper (scientific journal)

Electron Conductivity in Modified Models of Artificial Metal-DNA Using Green's Function-Based Elastic Scattering Theory

Y. Nakanishi, T. Matsui, Y. Kitagawa, Y. Shigeta, T. Saito, Y. Kataoka, T. Kawakami, M. Okumura, K. Yamaguchi

Bull. Chem. Soc. Jpn.　Vol. 84　No. 4　p. 366-375　2011/03/30　Research paper (scientific journal)

Theoretical study of intra- and inter-chain magnetic interactions in [Ni(chxn)(2)Br]Br-2

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　2011/03/17　Research paper (scientific journal)

Singlet-triplet energy gap for trimethylenemethane, oxyallyl diradical, and related species: single- and multireference computational results

T. Saito, S. Nishihara, S. Yamanaka, Y. Kitagawa, T. Kawakami, S. Yamada, H. Isobe, M. Okumura, K. Yamaguchi

Theor. Chem. Acc.　Vol. 130　No. 4月6日　p. 739-748　2011/03/10　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月3日　p. 11-15　2011/02/12　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　2011/01/19　Research paper (scientific journal)

Theoretical Study on the Electronic Configurations and Nature of Chemical Bonds of Dirhodium Tetraacetato Complexes [Rh-2(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　2010/11/27　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　2010/10/27　Research paper (scientific journal)

Instability in chemical bonds : UNO CASCC, Resonating UCC and approximately projected UCC methods to quasi-degenerate electronic systems

S. Yamanaka, S. Nishihara, K. Nakata, Y. Yonezawa, Y. Kitagawa, T. Kawakami, M. Okumura, T. Takada, H. Nakamura, K. Yamaguchi

Challenges and Advances in Computational Chemistry and Physics　Vol. 11　p. 573-603　2010/10/01　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　2010/09/30　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　2010/09/23　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月6日　p. 253-258　2010/09/16　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　2010/09/10　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　2010/09/08　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

Supramolecular Chemistry　Vol. 23　No. 1月2日　p. 22-28　2010/08/27　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

Supramolecular Chemistry　Vol. 23　No. 1月2日　p. 83-87　2010/08/27　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　2010/08/24　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　2010/08/24　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　2010/08/19　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

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. 30　p. 7967-7974　2010/07/14　Research paper (scientific journal)

Theoretical studies of the effect of orientation of ligands and spin contamination error on the chemical bonding in the FeO2 core in oxymyoglobin

T. Saito, Y. Kataoka, Y. Nakanishi, T. Matsui, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi

J. Molecular Structure: THEOCHEM　Vol. 954　No. 1月3日　p. 98-104　2010/05/24　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, T. Saito, Y. Kataoka, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi

Int. J. Quant. Chem.　Vol. 110　No. 12　p. 2221-2230　2010/05/12　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. Suzuk, H. Tanaka, Y. Kitagawa, T. Kawakami, M. Okumura, W. Mori

Chem. Lett.　Vol. 39　No. 4　p. 358-359　2010/03/06　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

Chem. Phys.　Vol. 368　No. 1月2日　p. 1-6　2009/12/15　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. Yamanaka, Y. Kitagawa, M. Okumura, K. Yamaguchi

J. Phys. Chem. A　Vol. 113　No. 52　p. 15281-15297　2009/11/12　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

Chem. Phys. Lett.　Vol. 483　No. 1月3日　p. 168-171　2009/10/21　Research paper (scientific journal)

Spin Contamination Error in Optimized Geometry of Singlet Carbene ((1)A(1)) by Broken-Symmetry Method

Y. Kitagawa, T. Saito, Y. Nakanishi, Y. Kataoka, T. Matsui, T. Kawakami, M. Okumura, K. Yamaguchi

J. Phys. Chem. A　Vol. 113　No. 52　p. 15041-15046　2009/10/09　Research paper (scientific journal)

Theoretical Studies on Chemical Bonding Between Cu(II) and Oxygen Molecule in Type 3 Copper Proteins

T. Saito, Y. Kataoka, Y. Nakanishi, T. Matsui, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi

Int. J. Quant. Chem.　Vol. 109　No. 15　p. 3649-3658　2009/09/16　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

Int. J. Quant. Chem.　Vol. 109　No. 15　p. 3641-3648　2009/08/27　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

Int. J. Quant. Chem.　Vol. 109　No. 15　p. 3632-3640　2009/07/30　Research paper (scientific journal)

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

Mitsutaka Okumura, Yasutaka Kitagawa, Takashi Kawakami, Kizashi Yamaguchi

Polyhedron　Vol. 28　No. 9-10　p. 1898-1902　2009/06　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月10日　p. 2092-2096　2009/03/06　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

Int. J. Quant. Chem.　Vol. 109　No. 14　p. 3315-3324　2009/02/19　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月4日　p. 282-285　2009/01/04　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月10日　p. 1768-1775　2008/12/27　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月10日　p. 1750-1753　2008/12/26　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月10日　p. 1945-1949　2008/12/16　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月10日　p. 1668-1671　2008/12/06　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月10日　p. 1714-1717　2008/12/04　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

Int. J. Quant. Chem.　Vol. 108　No. 15　p. 2950-2965　2008/09/02　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

Int. J. Quant. Chem.　Vol. 108　No. 15　p. 3016-3041　2008/08/06　Research paper (scientific journal)

Theoretical Studies on Effects of Hydrogen Bonds Attaching to Cysteine Ligands on 4Fe-4S Clusters

Y. Kitagawa, M. Shoji, T. Saito, Y. Nakanishi, K. Koizumi, T. Kawakami, M. Okumura, K. Yamaguchi

Int. J. Quant. Chem.　Vol. 108　No. 15　p. 2881-2887　2008/08/04　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

Int. J. Quant. Chem.　Vol. 108　No. 15　p. 2888-2895　2008/08/01　Research paper (scientific journal)

Theoretical investigation of the hetero-junction effect in PVP-stabilized Au13 clusters. The role of PVP in their catalytic activities

M. Okumura, Y. Kitagawa, T. Kawakami, M. Haruta

Chem. Phys. Lett.　Vol. 459　p. 133-136　2008/05/06　Research paper (scientific journal)

Theoretical investigation of the magnetic interactions of Ni complexes

M. Shoji, Y. Kigagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi

J. Phys. Chem. A　Vol. 112　p. 4020-4028　2008/04/05　Research paper (scientific journal)

Theoretical calcuations of the characteristics of precious metal clusters

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

AIP Conf. Proc.　Vol. 1046　p. 28--　2008/04/01　Research paper (scientific journal)

DFT studies of the characteristics of Pd-Pt core-shell clusters

M. Okumura, S. Sakane, Y. Kitagawa, T. Kawakami, N. Toshima, K. Yamaguchi

Res. Chem. Intermed　Vol. 34　No. 8月9日　p. 737-742　2008/04/01　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

Chem. Phys. Lett.　Vol. 456　No. 1月3日　p. 76-79　2008/03/05　Research paper (scientific journal)

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

Int. J. Quant. Chem.　Vol. 108　No. 4　p. 631-650　2007/10/30　Research paper (scientific journal)

Assignments of the Mossbauer spectra of an inorganic [8fe-7S] complex based on the first-principle calculations

M. Shoji, T. Saito, R. Takeda, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi

Chem. Phys. Lett.　Vol. 446　No. 1月3日　p. 228-232　2007/08/16　Research paper (scientific journal)

Theoretical study of the change in the magnetism and conductivity of diethylspirobiphenalenyl

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

Chem. Lett.　Vol. 36　No. 8　p. 1000-1001　2007/08/05　Research paper (scientific journal)

Geometry optimization method based on approximate spin projection and its application to F-2, CH2, CH2OO, and active site of urease

Y. Kitagawa, T. Saito, M. Ito, Y. Nakanishi, M. Shoji, K. Koizumi, S. Yamanaka, T. Kawakami, M. Okumura, K. Yamaguchi

Int. J. Quant. Chem.　Vol. 107　No. 15　p. 3094-3102　2007/08/02　Research paper (scientific journal)

Density functional study of manganese dimer

S. Yamanaka, T. Ukai, K. Nakata, R. Takeda, M. Shoji, T. Kawakami, T. Takada, K. Yamaguchi

Int. J. Quant. Chem.　Vol. 107　No. 15　p. 3178-3190　2007/06/20　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. K. Kruchinin

Electron Correlation in New Materials and Nanosystems　Vol. 241　p. 223--　2007/04/01　Research paper (scientific journal)

Geometry optimization without spin contamination error - AP-approximately spin projected optimization method -

Y. Kitagawa, T. Saito, Y. Nakanishi, M. Ito, M. Shoji, K. Koizumi, S. Yamanaka, T. Kawakami, M. Okumura, K. Yamaguchi

AIP Conf. Proc.　Vol. 963　p. 334--　2007/04/01　Research paper (scientific journal)

Approximately spin projected gemoetry optimization method and its application to di-chromium systems

Y. Kitagawa, T. Saito, M. Ito, M. Shoji, K. Koizumi, S. Yamanaka, T. Kawakami, M. Okumura, K. Yamaguchi

Chem. Phys. Lett.　Vol. 442　p. 445-450　2007/03/29　Research paper (scientific journal)

Theoretical studies of radical spin arrangements in the cavity of nano-porous complexes

T. Kawakami, M. Takenaka, Y. Nishimura, Y. Kitagawa, M. Okumura, Y. Yamaguchi, S. Takamizawa, W. Mori

Polyhedron　Vol. 26　No. 9月11日　p. 2367-2374　2007/02/17　Research paper (scientific journal)

Theory of chemical bonds in metalloenzymes VI: Manganese-oxo bonds in the photosynthesis II system

K. Yamaguchi, S. Yamanaka, H. Isobe, M. Shoji, K. Koizumi, Y. Kitagawa, T. Kawakami, M. Okumura

Polyhedron　Vol. 26　No. 9月11日　p. 2216-2224　2006/12/09　Research paper (scientific journal)

Theoretical studies of d-d magnetic interaction in organic superconductors

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

Polyhedron　Vol. 26　No. 9月11日　p. 2304-2308　2006/11/23　Research paper (scientific journal)

Theoretical studies on relation among structures, electric structures and magnetic interactions in MMX complexes

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

Polyhedron　Vol. 26　p. 2154-2160　2006/11/23　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](-)

K. Koizumi, M. Shoji, Y. Kitagawa, R. Takeda, T. Kawakami, M. Okumura, K. Yamaguchi

Polyhedron　Vol. 26　No. 9月11日　p. 2135-2141　2006/10/28　Research paper (scientific journal)

Theoretical studies of magnetic interaction of organic pi-radicals on gold cluster surface

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

Polyhedron　Vol. 26　p. 2179-2182　2006/10/24　Research paper (scientific journal)

A general algorithm for calculation of Heisenberg exchange integrals J in multispin systems

M. Shoji, K. Koizumi, K. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi

Chem. Phys. Lett.　Vol. 432　No. 1月3日　p. 343-347　2006/10/14　Research paper (scientific journal)

Theoretical calculations of magnetic interactions in frustrated antiferromagnetic cluster

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

Mol. Cryst. Liq. Cryst.　Vol. 455　p. 135-141　2006/04/01　Research paper (scientific journal)

N-band hubbard models. III. Boson-fermion and interaction-boson models for high-T-c superconductivity

K. Yamaguchi, M. Nakano, H. Nagao, M. Okumura, S. Yamanaka, T. Kawakami, S. Yamada, D. Yamaki, Y. Kitagawa, R. Takeda, H. Nitta

Int. J. Quant. Chem.　Vol. 106　No. 5　p. 1052-1075　2006/04/01　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

Lecture Series on Computer and Computational Sciences　Vol. 7　p. 499-502　2006/04/01　Research paper (scientific journal)

Theoretical studies of interdimer parameters in beta'-Me4P[Pd(dmit)2]2 crystals and its spin frustration

T. Kawakami, M. Shoji, T. Taniguchi, Y. Nishimura, M. Takenaka, K. Kitagawa, S. Yamanaka, M. Okumura, K. Yamaguchi

Multifunctional Conducting Molecular Materials　p. 101-104　2006/04/01　Research paper (scientific journal)

紙上セミナー 分子磁性の理論(その16:最終回) ＢＥＣからＢＣＳへのクロスオーバーと高温超伝導発現機構

Vol. 41　No. 3　p. 157-169　2006/03/01　Research paper (scientific journal)

紙上セミナー 分子磁性の理論(その15) π−ｄネットワークシステムによるガス吸蔵と一次元系の形成

Vol. 41　No. 2　p. 85-98　2006/02/01　Research paper (scientific journal)

A hybrid density-functional study of the one-dimensional ferromagnetic ordering of (BDTA)[Ni(mnt)(2)]

T. Taniguchi, T. Kawakami, Y. Nishimura, M. Okumura, K. Yamaguchi

Chem. Phys. Lett.　Vol. 420　No. 4月6日　p. 397-400　2006/01/24　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　2005/10/17　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　Vol. 24　No. 16-17　p. 2720-2725　2005/07/05　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　Vol. 24　No. 16-17　p. 2778-2783　2005/07/05　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　Vol. 24　No. 16-17　p. 2745-2750　2005/07/05　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　2005/07/01　Research paper (scientific journal)

Theoretical studies on magnetic interactions and charge-dope effects in one-dimensional Ni-5 and Ni-7 complexes

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

Polyhedron　Vol. 24　No. 16-17　p. 2751-2757　2005/06/29　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　2005/05/20　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.　Vol. 105　No. 6　p. 655-671　2005/04/01　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　Vol. 154　No. 1月3日　p. 317-320　2005/04/01　Research paper (scientific journal)

A theoretical study of electronic structures and intermolecular magnetic interactions for spiro-biphenalenyls

T. Taniguchi, T. Kawakami, K. Yamaguchi

Polyhedron　Vol. 24　No. 16-17　p. 2274-2279　2005/04/01　Research paper (scientific journal)

A quantum chemical study of magnetic interactions in phenazine derivatives for chemical or photo-induced organic magnets

T. Taniguchi, Y. Watazu, M. Shoji, T. Kawakami, K. Yamaguchi

Synthetic Metals　Vol. 154　No. 1月3日　p. 321-324　2005/04/01　Research paper (scientific journal)

紙上セミナー 分子磁性の理論(その13) 有機強磁性高分子および有機強磁性金属の分子設計

Vol. 40　No. 11　p. 855-869　2005/04/01　Research paper (scientific journal)

紙上セミナー 分子磁性の理論(その14) CuOと等電子的なπ−ｄ,π−Ｒおよび関連物質系の分子設計

Vol. 40　No. 12　p. 931-946　2005/04/01　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.　Vol. 105　No. 6　p. 628-644　2005/04/01　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.　Vol. 105　No. 6　p. 687-700　2005/04/01　Research paper (scientific journal)

Theoretical studies of magnetic interaction in pi-radical thiol and Gold hybrid systems

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

Synthetic Metals　Vol. 154　No. 1月3日　p. 313-316　2005/04/01　Research paper (scientific journal)

Theoretical studies on electronic states of Rh-C-60. 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　2004/08/31　Research paper (scientific journal)

Theoretical studies on magnetic interaction in one-dimensional spin chains of hydrogen atoms (H-n) and copper bromide (CunBrm)

T. Kawakami, T. Taniguchi, Y. Kitagawa, T. Matsumoto, Y. Kamada, T. Sugimoto, M. Okumura, K. Yamaguchi

Int. J. Quant. Chem.　Vol. 100　No. 6　p. 907-917　2004/08/27　Research paper (scientific journal)

紙上セミナー 分子磁性の理論(その3) 完全CI型波動関数法による有機磁性体の解析

Vol. 39　No. 8　p. 509-519　2004/08/01　Research paper (scientific journal)

Ab initio density functional approach for noncollinear molecular magnetism of multicenter metal clusters

S. Yamanaka, R. Takeda, T. Kawakami, K. Nakata, T. Sakuma, T. Takada, K. Yamaguchi

J. Mag. Mag. Mat.　Vol. 272　p. e255-e256　2004/04/01　Research paper (scientific journal)

Theoretical studies on effective exchange integrals 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.　Vol. 100　No. 6　p. 927-936　2004/04/01　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

Int. J. Quant. Chem.　Vol. 100　No. 6　p. 887-906　2004/04/01　Research paper (scientific journal)

One-dimensional CuBr42- ion array and CuBr3- ion chain included in the pi conducting framework composed of bis(methylthio)tetrathiafulvalenothioquinone-1,3-dithiocarbonatodithiolemethide molecules

T. Matsumoto, Y. Kamada, T. Sugimoto, T. Tada, S. Noguchi, H. Nakazumi, T. Kawakami, K. Yamaguchi, M. Shiro

Inorg. Chem.　Vol. 42　No. 26　p. 8638-8645　2003/12/25　Research paper (scientific journal)

Theoretical studies on magnetic interactions in many types of organic donor salts: BEDT-TTF, BETS, TMTTF and TMTSF

T. Kawakami, T. Taniguchi, S. Nakano, Y. Kitagawa, K. Yamaguchi

Polyhedron　Vol. 22　No. 14-17　p. 2051-2065　2003/04/01　Research paper (scientific journal)

Theoretical determination of all the effective parameters in the BETS related crystals by HF and DFT methods

T. Kawakami, Y. Kitagawa, T. Taniguchi, S. Nakano, R. Takeda, K. Yamaguchi

Synthetic Metals　Vol. 133　p. 565-567　2003/04/01　Research paper (scientific journal)

Theoretical analysis of magnetic parameters between donors in BEDT-TTF, BETS, TMTTF and TMTSF crystals

T. Kawakami, T. Taniguchi, S. Nakano, Y. Kitagawa, K. Yamaguchi

Synthetic Metals　Vol. 137　No. 1月3日　p. 1259-1260　2003/04/01　Research paper (scientific journal)

Theoretical studies of intra- and inter-molecular magnetic interaction of organic polyradicals with S=3/2 and 2 spin sites

T. Taniguchi, T. Kawakami, K. Yamaguchi

Synthetic Metals　Vol. 133　p. 585-587　2003/04/01　Research paper (scientific journal)

Theoretical studies on effective parameters for ionic radical clusters: possibility of organic magnetic metals

Y. Yamashita, T. Kawakami, Y. Kitagawa, T. Taniguchi, S. Nakano, R. Takeda, K. Yamaguchi

Synthetic Metals　Vol. 133　p. 589-591　2003/04/01　Research paper (scientific journal)

Theoretical study on pure organomagnetic conductors with model clusters

T. Taniguchi, S. Nakano, T. Kawakami, K. Yamaguchi

Polyhedron　Vol. 22　No. 14-17　p. 2039-2043　2003/04/01　Research paper (scientific journal)

Theoretical study on model clusters for pure organomagnetic conductors

T. Taniguchi, S. Nakano, T. Kawakami, K. Yamaguchi

Synthetic Metals　Vol. 137　No. 1月3日　p. 1261-1262　2003/04/01　Research paper (scientific journal)

Synthesis, crystal structure and magnetic properties of dimethylthiotetrathiafulvalenoquinone-1,3-dithiolemethide/CuBr42- salt incorporating neutral copper bromide arrays

T. Matsumoto, Y. Kamada, T. Sugimoto, T. Tada, H. Nakazumi, T. Kawakami, K. Yamaguchi

Synthetic Metals　Vol. 135　No. 1月3日　p. 575-576　2003/04/01　Research paper (scientific journal)

N-band hubbard models II: Cooperative mechanisms of electron-phonon, electron correlation, and many-band effects toward high-T-c superconductors

K. Yamaguchi, D. Yamaki, Y. Kitagawa, .M. Takahata, T. Kawakami, T. Ohsaku, H. Nagao

Int. J. Quant. Chem.　Vol. 92　No. 1　p. 47-70　2003/04/01　Research paper (scientific journal)

Theoretical studies on contributions of SOMO-SOMO and other couplings to the magnetic interaction in radical clusters

R. Takeda, Y. Takano, Y. Kitagawa, T. Kawakami, Y. Yamashita, F. Matsuoka, K. Yamaguchi

Synthetic Metals　Vol. 133　p. 593-595　2003/04/01　Research paper (scientific journal)

Theoretical studies on electoronic states of Rh-C-60

S. Nakano, Y. Kitagawa, T. Kawakami, K. Yamaguchi

Synthetic Metals　Vol. 135　No. 1月3日　p. 779-780　2003/04/01　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, K. Kitagawa, Y. Takano, M. Takahata, R. Takeda

Bull. Korean Chem. Soc.　Vol. 24　No. 6　p. 864-880　2003/04/01　Research paper (scientific journal)

Theoretical studies of molecule-based magnetic conductors

K. Yamaguchi, T. Kawakami, T. Taniguchi, S. Nakano, Y. Kitagawa, H. Nagao, T. Ohsaku, R. Takeda

Polyhedron　Vol. 22　No. 14-17　p. 2077-2090　2003/04/01　Research paper (scientific journal)

Magnetic effective density functional studies on electronic states of Cr-2(pyphos)(4) and Pt2Cr2(pyphos)(4)(CH3)(4)

Y, Kitagawa, S, Nakano, T, Kawakami, K Mashima, K. Yamaguchi

Polyhedron　Vol. 22　No. 14-17　p. 2019-2025　2003/04/01　Research paper (scientific journal)

Hybrid DFT study of electronic structure on quasi- one-dimensional halogen-bridged binuclear metal complexes (MMX)

S. Nakano, Y. Kitagawa, T. Kawakami, K. Yamaguchi

Polyhedron　Vol. 22　No. 14-17　p. 2027-2038　2003/04/01　Research paper (scientific journal)

Hybrid density-functional theory studies on stable polycarbenes

M. Shoji, T. Taniguchi, T. Kawakami, K. Yamaguchi

Polyhedron　Vol. 22　No. 14-17　p. 2067-2076　2003/04/01　Research paper (scientific journal)

Systematic comparisons between broken symmetry and symmetry-adapted approaches to transition states by chemical indices: A case study of the Diels-Alder reactions

H. Isobe, Y. Takano, Y. Kitagawa, T. Kawakami, S. Yamanaka, K. Yamaguchi, K. N. Houk

J. Phys. Chem. A　Vol. 107　No. 5　p. 682-694　2003/04/01　Research paper (scientific journal)

Spin correlation functions by generalized spin orbital density functional and multireference approaches

S. Yamanaka, R. Takeda, T. Kawakami, S. Nakano, D. Yamaki, S. Yamada, K. Nakata, T. Sakuma, T. Takada, K. Yamaguchi

Int. J. Quant. Chem.　Vol. 95　No. 4月5日　p. 512-520　2003/04/01　Research paper (scientific journal)

Theoretical investigation of magnetic parameters in two-dimensional sheets of pure organic BEDT-TTF and BETS molecules by using ab initio MO and DFT methods

T. Kawakami, T. Taniguchi, Y. Kitagawa, Y. Takano, H. Nagao, K. Yamaguchi

Mol. Phys.　Vol. 100　No. 16　p. 2641-2652　2002/04/01　Research paper (scientific journal)

Theoretical studies on magnetic properties of TCNQ organic crystals with ab initio and DFT methods

T. Kawakami, F. Matsuoka, Y. Yamashita, Y. Kitagawa, K. Yamaguchi

Mol. Cryst. Liq. Cryst.　Vol. 376　p. 411-416　2002/04/01　Research paper (scientific journal)

Theoretical studies on pi-d magnetic interactions between BETS donor and transition metal halides in kappa-BETS2MX4 crystals

T. Kawakami, Y. Kitagawa, T. Taniguchi, S. Nakano, K. Yamaguchi

Mol. Cryst. Liq. Cryst.　Vol. 379　p. 489-494　2002/04/01　Research paper (scientific journal)

Analytical and ab initio studies of effective exchange interactions, polyradical character, unpaired electron density, and information entropy in radical clusters (R)(N): Allyl radical cluster (N=2-10) and hydrogen radical cluster (N=50)

K. Yamaguchi, T. Kawakami, Y. Takano, Y. Kitagawa, Y. Yamashita, H. Fujita

Int. J. Quant. Chem.　Vol. 90　No. 1　p. 370-385　2002/04/01　Research paper (scientific journal)

Theoretical studies with pi-R• cluster models for pure organomagnetic conductors

T. Taniguchi, S. Nakano, T. Kawakami, K. Yamaguchi

Mol. Cryst. Liq. Cryst.　Vol. 379　p. 483-488　2002/04/01　Research paper (scientific journal)

Antiferromagnetic coupling of transition metal spins across pyrimidine and pyrazine bridges in dinuclear manganese(II), cobalt(II), nickel(II) and copper(II) 1,1,1,5,5,5-hexauoropentane-2,4-dionate complexes

T. Ishida, T. Kawakami, S. Mitsubori, T. Nogami, K. Yamaguchi, H. Iwamura

J. Chem. Soc., Dalton Trans.　No. 16　p. 3177-3186　2002/04/01　Research paper (scientific journal)

Theoretical studies on magnetic interactions of aligned tetrametal system by using hybrid density functional method

Y. Kitagawa, M. Nishino, T. Kawakami, Y. Yoshioka, K. Yamaguchi

Mol. Cryst. Liq. Cryst.　Vol. 376　p. 347-352　2002/04/01　Research paper (scientific journal)

Spin-mediated superconductivity in cuprates, organic conductors and pi-d conjugated systems

K. Yamaguchi, Y. Kitagawa, T. Onishi, H. Isobe, T. Kawakami, H. Nagao, S. Takamizawa

Coord. Chem. Rev.　Vol. 226　No. 1月2日　p. 235-249　2002/04/01　Research paper (scientific journal)

Instability of a system and its estimation in terms of the hybrid density functional theory method: A magnetic effective density functional (MEDF) approach

Y. Kitagawa, T. Kawakami, K. Yamaguchi

Mol. Phys.　Vol. 100　No. 11　p. 1829-1838　2002/04/01　Research paper (scientific journal)

Extended Hartree-Fock (EHF) theory of chemical reactions VI: hybrid DFT and post-Hartree-Fock approaches for concerted and non-concerted transition structures of the Diels-Alder reaction

H. Isobe, Y. Takano, Y. Kitagawa, T. Kawakami, S. Yamanaka, K. Yamaguchi, K. N. Houk

Mol. Phys.　Vol. 100　No. 6　p. 717-727　2002/04/01　Research paper (scientific journal)

Theoretical studies on magnetic couplings of M-pi conjugated systems via pyrimidine coupler

Y. Takano, H. Isobe, T. Kawakami, K. Yamaguchi

Mol. Cryst. Liq. Cryst.　Vol. 379　p. 531-536　2002/04/01　Research paper (scientific journal)

Theoretical studies on magnetic interactions of aligned tetrametal systems by using magnetic effective density functional (MEDF) method

Y. Kitagawa, S. Nakano, T. Kawakami, K. Mashima, K. Tani, K. Yamaguchi

Mol. Cryst. Liq. Cryst.　Vol. 379　p. 525-530　2002/04/01　Research paper (scientific journal)

Theoretical studies on SDW and CDW states of Cu and Ag oxides under the periodic boundary condition

S. Nakano, Y. Kitagawa, T. Kawakami, H. Nagao, K. Yamaguchi

Mol. Cryst. Liq. Cryst.　Vol. 379　p. 513-518　2002/04/01　Research paper (scientific journal)

Field-induced superconductivity

H. Nagao, H. Saito, R. Suzuki, Y. Kitagawa, T. Kawakami, K. Yamaguchi

Mol. Cryst. Liq. Cryst.　Vol. 379　p. 495-500　2002/04/01　Research paper (scientific journal)

6-oxophenalenoxyl derivatives covalently linked to TTF moieties: synthesis, ESR/ENDOR measurements, and DFT calculations

Y. Morita, J. Kawai, N. Haneda, S. Nishida, K. Fukui, S. Nakazawa, D. Shiomi, K. Sato, T. Takui, T. Kawakami, K. Yamaguchi, K. Nakasuji

Tetrahedron Letters　Vol. 42　No. 45　p. 7991-7995　2001/11/01　Research paper (scientific journal)

Theoretical studies of spin arrangement of adsorbed organic radicals in metal-organic nanoporous cavity

T. Kawakami, S. Takamizawa, Y. Kitagawa, T. Maruta, W. Mori, K. Yamaguchi

Polyhedron　Vol. 20　No. 11月14日　p. 1197-1206　2001/04/01　Research paper (scientific journal)

Theoretical studies of strong direct magnetic interactions of 5-methyl-1,2,4-triazole nitronylnitroxide

T, Kawakami, Y, Kitagawa, F, Matsuoka, Y, Yamashita, K. Yamaguchi

Polyhedron　Vol. 20　No. 11月14日　p. 1235-1242　2001/04/01　Research paper (scientific journal)

Possibilities of molecular magnetic metals and high Tc superconductors in field effect transistor configurations

T. Kawakami, Y. Kitagawa, F. Matsuoka, Y. Yamashita, H. Isobe, H. Nagao, K. Yamaguchi

Int. J. Quant. Chem.　Vol. 85　No. 4月5日　p. 619-635　2001/04/01　Research paper (scientific journal)

Theoretical design of organo-magnetic conducting crystal

T. Kawakami, F. Matsuoka, Y. Yamashita, Y. Kitagawa, M. Nakano, K. Yamaguchi

Synthetic Metals　Vol. 121　No. 1月3日　p. 1826-1827　2001/04/01　Research paper (scientific journal)

Theoretical investigation on the magnetic interaction of the tetrathiafulvalene-nitronyl nitroxide stacking model: possibility of organic magnetic metals and magnetic superconductors

F. Matsuoka, Y. Yamashita, T. Kawakami, Y. Kitagawa, Y. Yoshioka, K. Yamaguchi

Polyhedron　Vol. 20　No. 11月14日　p. 1169-1176　2001/04/01　Research paper (scientific journal)

強電子相関系への量子化学的アプローチ

Vol. 36　No. 10　p. 665-678　2001/04/01　Research paper (scientific journal)

Theoretical studies on magnetic interactions of the metal dimers and their acetate complexes

Y, Kitagawa, T, Kawakami, Y, Yoshioka, K. Yamaguchi

Polyhedron　Vol. 20　No. 11月14日　p. 1189-1196　2001/04/01　Research paper (scientific journal)

Theoretical studies on field-induced superconductivity in molecular crystals

H. Nagao, Y. Kitagawa, T. Kawakami, T. Yoshimoto, H. Saito, K. Yamaguchi

Int. J. Quant. Chem.　Vol. 85　No. 4月5日　p. 608-618　2001/04/01　Research paper (scientific journal)

Theoretical study of the magnetic interaction for M-O-M type metal oxides. Comparison of broken-symmetry approaches

T. Onishi, Y. Takano, Y. Kitagawa, T. Kawakami, Y. Yoshioka, K. Yamaguchi

Polyhedron　Vol. 20　No. 11月14日　p. 1177-1184　2001/04/01　Research paper (scientific journal)

EHF theory of chemical reactions V. Nature of manganese-oxygen bonds by hybrid density functional theory (DFT) and coupled-cluster (CC) methods

H. Isobe, T. Soda, Y. Kitagawa, Y. Takano, T. Kawakami, Y. Yoshioka, K. Yamaguchi

Int. J. Quant. Chem.　Vol. 85　No. 1　p. 34-43　2001/04/01　Research paper (scientific journal)

Theoretical studies on radical spin arrangements in the cavity of nanoporous complexes

T. Kawakami, S. Takamizawa, Y. Kitagawa, F. Matsuoka, T. Maruta, W. Mori, K. Yamaguchi

Mol. Cryst. Liq. Cryst.　Vol. 343　p. 215-220　2000/04/01　Research paper (scientific journal)

Molecular simulations of argon, nitrogen, and hydrogen adsorption in microporous complexes

S. Takamizawa, W. Mori, Y. Yokomichi, Y. Kitagawa, T. Maruta, T. Kawakami, Y. Yoshioka, K. Yamaguchi

Mol. Cryst. Liq. Cryst.　Vol. 342　p. 285-290　2000/04/01　Research paper (scientific journal)

A theoretical study of spin level crossing induced by an external magnetic field of ring molecule magnet models

Y. Shigeta, T. Kawakami, H. Nagao, K. Yamaguchi

Chem. Phys. Lett.　Vol. 315　No. 5月6日　p. 441-445　1999/12/31　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

Chem. Phys. Lett.　Vol. 308　No. 3月4日　p. 181-186　1999/07/23　Research paper (scientific journal)

Theoretical studies of intra- and inter-magnetic interactions in TMAO(1,3,5,7-tetramethyl-2,6-diazaadamantane N,N′-dioxyl)

T. Kawakami, A. Oda, S. Takeda, W Mori, K. Yamaguchi

Mol. Cryst. Liq. Cryst.　Vol. 335　p. 697-706　1999/04/01　Research paper (scientific journal)

Theoretical studies of magnetic interactions in 3′,5′-dihydroxyphenyl nitronyl nitroxide crystal

A. Oda, T. Kawakami, G. Maruta, S. Takeda, W. Mori, K. Yamaguchi, M. M. Matsushita, A. Izuoka, T. Sugawara

Mol. Cryst. Liq. Cryst.　Vol. 335　p. 633-642　1999/04/01　Research paper (scientific journal)

Theoretical studies of magnetization by ab initio path integral method

Y. Shigeta, T. Kawakami, H. Nagao, K. Yamaguchi

Synthetic Metals　Vol. 103　No. 1月3日　p. 1989-1990　1999/04/01　Research paper (scientific journal)

Theoretical studies of the pressure effects for β-phase of p-NPNN

M. Okumura, T. Kawakami, A. Oda, K. Yamaguchi, M. Mito, K. Takeda

Mol. Cryst. Liq. Cryst.　Vol. 335　p. 623-632　1999/04/01　Research paper (scientific journal)

Ab initio size-consistent calculations of effective exchange interactions in mesoscopic magnetic clusters composed of triplet methylenes and quartet nitrogen atoms

T. Kawakami, S. Yamanaka, Y. Takano, Y. Yoshioka, K. Yamaguchi

Bull. Chem. Soc. Jpn.　Vol. 71　No. 9　p. 2097-2108　1998/04/01　Research paper (scientific journal)

Theoretical study of electronic structures of one-dimensional magnetic clusters composed of doublet lithium and copper atoms

T. Kawakami, S. Yamanaka, Y. Takano, Y. Yoshioka, K. Yamaguchi

J. Molecular Structure: THEOCHEM　Vol. 451　No. 1月2日　p. 89-107　1998/04/01　Research paper (scientific journal)

Path integral method by means of generalized coherent states and its numerical approach to molecular systems. I. Ensemble average of total energy

H. Nagao, Y. Shigeta, H. Kawabe, T. Kawakami, K. Nishikawa, K. Yamaguchi

J. Chem. Phys.　Vol. 107　No. 16　p. 6283-6289　1997/10/22　Research paper (scientific journal)

Magnetic interaction via β-hydrogen atoms in tempo derivatives

T. Kawakami, A. Oda, S. Takeda, W. Mori, T. Ishida, M. Yasui, F. Iwasaki, T. Nogami, K. Yamaguchi

Mol. Cryst. Liq. Cryst.　Vol. 306　p. 141-150　1997/04/01　Research paper (scientific journal)

Calculation of magnetization by path integral method

T. Kawakami, H. Nagao, W. Mori, K. Yamaguchi

Synthetic Metals　Vol. 85　No. 1月3日　p. 1753-1754　1997/04/01　Research paper (scientific journal)

Theoretical studies of magnetic interactions in 2′,5′-dihydroxyphenyl nitronyl nitroxide crystal

A. Oda, T. Kawakami, S. Takeda, W. Mori, M. M. Matsushita, A. Izuoka, T. Sugawara, K. Yamaguchi

Mol. Cryst. Liq. Cryst.　Vol. 306　p. 151-160　1997/04/01　Research paper (scientific journal)

Theoretical studies of magnetic interactions in p-cyanophenyl nitronyl nitroxide crystal

A. Oda, T. Kawakami, S. Takeda, W. Mori, Y. Hosokoshi, M. Tamura, M. Kinoshita, K. Yamaguchi

Mol. Cryst. Liq. Cryst.　Vol. 306　p. 331-338　1997/04/01　Research paper (scientific journal)

Solid state 1H-MAS-NMR and spin densities on protons of the organic ferromagnetic TEMPO derivatives

G. Maruta, S. Takeda, T. Kawakami, W. Mori, K. Yamaguchi, R. Imachi, T. Ishida, T. Nogami

Mol. Cryst. Liq. Cryst.　Vol. 306　p. 307-314　1997/04/01　Research paper (scientific journal)

Theoretical approaches to molecular magnetism

T. Kawakami, S. Yamanaka, D. Yamaki, W. Mori, K. Yamaguchi

ACS Symposium Series　Vol. 644　p. 30-43　1996/10/24　Research paper (scientific journal)

Theoretical study of the effective exchange interactions between nitroxides via hydrogen atoms

T. Kawakami, S. Takeda, W. Mori, K. Yamaguchi

Chem. Phys. Lett.　Vol. 261　No. 1月2日　p. 129-137　1996/10/11　Research paper (scientific journal)

Theoretical studies of the ferromagnetic intermolecular interaction of p-carboxylate phenyl nitronyl nitroxide

T. Kawakami, A. Oda, W. Mori, K. Yamaguchi, K. Inoue, H. Iwamura

Mol. Cryst. Liq. Cryst.　Vol. 279　p. 29-38　1996/04/01　Research paper (scientific journal)

Calculation of magnetization by path integral method II

T. Kawakami, H. Nagao, K. Ueda, W. Mori, K. Yamaguchi

Mol. Cryst. Liq. Cryst.　Vol. 286　p. 177-184　1996/04/01　Research paper (scientific journal)

Proposed mechanism of ferromagnetic interaction of organic ferromagnets: 4-(Arylmethyleneamino)-2,2,6,6-tetramethylpiperidin-1-oxyls and related compounds

T. Nogami, T. Ishida, M. Yasui, F. Iwasaki, N. Takeda, M. Ishikawa, T. Kawakami, K. Yamaguchi

Bull. Chem. Soc. Jpn.　Vol. 69　No. 7　p. 1841-1848　1996/04/01　Research paper (scientific journal)

Theoretical calculation of effective exchange integrals for one- and two-dimensional poly(phenylenemethylene) systems. Possibilities of organic ferro- and ferri-magnetic solids

D. Yamaki, S. Yamada, G. Maruta, T. Kawakami, W. Mori, K. Yamaguchi

Mol. Cryst. Liq. Cryst.　Vol. 279　p. 9-18　1996/04/01　Research paper (scientific journal)

Calculation of magnetization by path integral method I

H. Nagao, H. Kawabe, T. Kawakami, M. Okumura, W. Mori, K. Nishikawa, K. Yamaguchi

Mol. Cryst. Liq. Cryst.　Vol. 286　p. 171-176　1996/04/01　Research paper (scientific journal)

Ab initio molecular orbital studies of singlet oxygen reactions of olefins, enol ethers, and enamines

Y. Yoshioka, S. Yamada, T. Kawakami, M, Nishino, K. Yamaguchi, I. Saito

Bull. Chem. Soc. Jpn.　Vol. 69　No. 10　p. 2683-2699　1996/04/01　Research paper (scientific journal)

Theoretical and experimental studies of a charge-transfer mechanism for biomimetic oxygenations of phenol and indol derivatives

Y. Yoshioka, S. Yamanaka, S. Yamada, T. Kawakami, M. Nishino, K. Yamaguchi, A. Nishinaga

Bull. Chem. Soc. Jpn.　Vol. 69　No. 10　p. 2701-2722　1996/04/01　Research paper (scientific journal)

Theoretical studies of spin density populations on nitroxide and nitronylnitroxide derivatives

S. Yamanaka, T. Kawakami, S. Yamada, H. Nagao, M. Nakano, K. Yamaguchi

Chem. Phys. Lett.　Vol. 240　No. 4　p. 268-277　1995/06/30　Research paper (scientific journal)

Theoretical approaches to molecular magnetism II: No-overlap and orientation principles for ferromagnetic interactions

T. Kawakami, S. Yamanaka, H. Nagao, W. Mori, M. Kamachi, K. Yamaguchi

Mol. Cryst. Liq. Cryst.　Vol. 272　No. 1　p. 117-129　1995/04/01　Research paper (scientific journal)

Theoretical studies of spin populations on nitronyl nitroxide, phenyl nitronyl nitroxide and p-NPNN

S. Yamanaka, T. Kawakami, H. Nagao, K. Yamaguchi

Mol. Cryst. Liq. Cryst.　Vol. 271　p. 19-28　1995/04/01　Research paper (scientific journal)

No-overlap and orientation principle for ferromagnetic interactions between nitroxide groups

T. Kawakami, S. Yamanaka, W. Mori, K. Yamaguchi, A. Kajiwara, M. Kamachi

Chem. Phys. Lett.　Vol. 235　No. 5月6日　p. 414-421　1995/03/31　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

Chem. Phys. Lett.　Vol. 233　No. 3　p. 257-265　1995/02/10　Research paper (scientific journal)

Effective exchange integrals for open-shell species by density functional methods

S. Yamanaka, T. Kawakami, H. Nagao, K. Yamaguchi

Chem. Phys. Lett.　Vol. 231　No. 1　p. 25-33　1994/12/16　Research paper (scientific journal)