TK
Takashi Kawakami
cond-mat.str-elCaMn4O5 clusterOxidation-ReductionOxygenPhotosystem II Protein ComplexQM/MMQuantum Theory2-methyltetrahydrofuran4-methyltetrahydropyranactive orbital selection
On Valency
published · living versionsW_44h29n89·v1 · currentpublished
Development of a Deep Reinforcement Learning Approach for Transition State Search in Molecular Systems: A Transferable Model Across Structural and Dimensional Variations
with Takechika Kikkawa, Shusuke Yamanaka, Mitsutaka Okumura
1 version
Preprints & journals
32 papers in the corpus · 2001–2024Similarity between oxygen evolution in photosystem II and oxygen reduction in cytochrome c oxidase via proton coupled electron transfers. A unified view of the oxygenic life from four electron oxidation-reduction reactions.39576557 · Yamaguchi, Kizashi, Miyagawa, Koichi, Shoji, Mitsuo et al.2024 · 1 citationPhotochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology. 2024;23(12):2133-2155
Quantum spin state stabilized by coupling with classical spins2404.06767v1 · Hironori Yamaguchi, Tsuyoshi Okubo, Akira Matsuo et al.2024 · 4 citationsPhys. Rev. B 109, L100404 (2024)
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.37945776 · Yamaguchi, Kizashi, Miyagawa, Koichi, Shoji, Mitsuo et al.2024 · 7 citationsPhotosynthesis research. 2024;162(2-3):291-330
Model calculations for the prediction of the diradical character of physisorbed molecules: p-benzyne/MgO and p-benzyne/SrO.37795574 · Tada, Kohei, Kawakami, Takashi, Hinuma, Yoyo2023 · 6 citationsPhysical chemistry chemical physics : PCCP. 2023;25(43):29424-29436
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.37894598 · Yamaguchi, Kizashi, Isobe, Hiroshi, Shoji, Mitsuo et al.2023 · 4 citationsMolecules (Basel, Switzerland). 2023;28(20)
Spin-Peierls transition to a Haldane phase2304.13970v1 · Hironori Yamaguchi, Hiroki Takahashi, Takashi Kawakami et al.2023 · 6 citationsPhys. Rev. B 107, L161111 (2023)
Observation of thermodynamics originating from a mixed-spin ferromagnetic chain2209.07681v1 · H. Yamaguchi, S. C. Furuya, S. Morota et al.2022 · 17 citationsPhys. Rev. B 106, L100404 (2022)
Can we enhance diradical character using interaction with stoichiometric surfaces of ionic oxides? A theoretical investigation using chemical indices.34730574 · Tada, Kohei, Ozaki, Hiroyuki, Fujimaru, Koji et al.2021 · 14 citationsPhysical chemistry chemical physics : PCCP. 2021;23(44):25024-25028
Electronic and spin structures of CaMn4Ox 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.33226053 · Miyagawa, K, Yamanaka, S, Isobe, H et al.2021 · 8 citationsPhysical chemistry chemical physics : PCCP. 2020;22(46):27191-27205
Experimental realization of Lieb-Mattis plateau in a quantum spin chain.32513929 · Yamaguchi, Hironori, Okita, Taiki, Iwasaki, Yoshiki et al.2021 · 18 citationsScientific reports. 2020;10(1):9193
4-Methyltetrahydropyran (4-MeTHP): Application as an Organic Reaction Solvent.31549485 · Kobayashi, Shoji, Tamura, Tomoki, Yoshimoto, Saki et al.2019 · 33 citationsChemistry, an Asian journal. 2019;14(21):3921-3937
Theoretical and computational investigations of geometrical, electronic and spin structures of the CaMn4 OX (X = 5, 6) cluster in the Kok cycle Si (i = 0-3) of oxygen evolving complex of photosystem II.30847925 · Yamaguchi, Kizashi, Yamanaka, Shusuke, Isobe, Hiroshi et al.2019 · 15 citationsPhysiologia plantarum. 2019;166(1):44-59
Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and Poly-Nuclear Transition Metal Systems.30823580 · Kitakawa, Colin K, Maruyama, Tomohiro, Oonari, Jinta et al.2019 · 4 citationsMolecules (Basel, Switzerland). 2019;24(4)
Field-induced quantum magnetism in the verdazyl-based charge-transfer salt -MePy-V-(-Br)FeCl1812.08334v1 · Y. Iwasaki, T. Kida, M. Hagiwara et al.2018 · 9 citationsPhys. Rev. B 98, 224411 (2018)
Theoretical study of correlations between the coordination structures and catalytic activities in polymer-stabilized au nanocluster catalysts.30451306 · Ato, Yoshinori, Hayashi, Akihide, Koga, Hiroaki et al.2020 · 9 citationsJournal of computational chemistry. 2019;40(1):222-228
UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)2 O2 (NHCHCO2 )4 : Scope and applicability of Heisenberg model.30341945 · Kawakami, Takashi, Miyagawa, Koichi, Sharma, Sandeep et al.2019 · 17 citationsJournal of computational chemistry. 2019;40(2):333-341
Automated Search of Minimum Free-Energy Path by Umbrella Integration.30247767 · Mitsuta, Yuki, Yamanaka, Shusuke, Kawakami, Takashi et al.2019 · 7 citationsJournal of computational chemistry. 2018;39(23):1913-1921
Automated Exploration of Free Energy Landscapes Based on Umbrella Integration.29561821 · Mitsuta, Yuki, Kawakami, Takashi, Okumura, Mitsutaka et al.2018 · 9 citationsInternational journal of molecular sciences. 2018;19(4)
Computational Study of Catalytic Reaction of Quercetin 2,4-Dioxygenase.25990020 · Saito, Toru, Kawakami, Takashi, Yamanaka, Shusuke et al.2016 · 18 citationsThe journal of physical chemistry. B. 2015;119(23):6952-62
Anomalous magnetization of =2 ferromagnetic-antiferromagnetic alternating chain with Ising anisotropy1503.05633v1 · H. Yamaguchi, Y. Shinpuku, Y. Kono et al.2015 · 19 citationsPhys. Rev. B 93, 115145 (2016)
Fine-Tuning of Magnetic Interactions in Organic Spin Ladders1402.2743v1 · Hironori Yamaguchi, Hirotsugu Miyagai, Tokuro Shimokawa et al.2014 · 29 citationsarXiv
Theoretical studies of electronic structures, magnetic properties and electron conductivities of one-dimensional Ni(n) (n = 3, 5, 7) complexes.24091592 · Kitagawa, Yasutaka, Matsui, Toru, Nakanishi, Yasuyuki et al.2014 · 21 citationsDalton transactions (Cambridge, England : 2003). 2013;42(45):16200-8
Unconventional magnetic and thermodynamic properties of S=1/2 spin ladder with ferromagnetic legs.25167306 · Yamaguchi, H, Iwase, K, Ono, T et al.2015 · 66 citationsPhysical review letters. 2013;110(15):157205
Potential energy curve for ring-opening reactions: comparison between broken-symmetry and multireference coupled cluster methods.21568304 · Saito, Toru, Yasuda, Natsumi, Kataoka, Yusuke et al.2011 · 22 citationsThe journal of physical chemistry. A. 2011;115(22):5625-31
Multireference character of 1,3-dipolar cycloaddition of ozone with ethylene and acrylonitrile.20979405 · Saito, Toru, Nishihara, Satomichi, Kataoka, Yusuke et al.2011 · 27 citationsThe journal of physical chemistry. A. 2010;114(45):12116-23
Reinvestigation of the reaction of ethylene and singlet oxygen by the approximate spin projection method. Comparison with multireference coupled-cluster calculations.20666543 · Saito, Toru, Nishihara, Satomichi, Kataoka, Yusuke et al.2010 · 58 citationsThe journal of physical chemistry. A. 2010;114(30):7967-74
Spin contamination error in optimized geometry of singlet carbene ((1)A1) by broken-symmetry method.19817370 · Kitagawa, Yasutaka, Saito, Toru, Nakanishi, Yasuyuki et al.2010 · 75 citationsThe journal of physical chemistry. A. 2009;113(52):15041-6
Symmetry and broken-symmetry in molecular orbital descriptions of unstable molecules. 3. The nature of chemical bonds of spin frustrated systems.19908878 · Kawakami, T, Takeda, R, Nishihara, S et al.2010 · 15 citationsThe journal of physical chemistry. A. 2009;113(52):15281-97
Theoretical investigation of the magnetic interactions of Ni9 complexes.18393476 · Shoji, Mitsuo, Kitagawa, Yasutaka, Kawakami, Takashi et al.2008 · 7 citationsThe journal of physical chemistry. A. 2008;112(17):4020-8
Theoretical studies on electronic states of Rh-C60. Possibility of a room-temperature organic ferromagnet.18007478 · Nakano, S, Kitagawa, Y, Kawakami, T et al.2007 · 11 citationsMolecules (Basel, Switzerland). 2004;9(9):792-807
One-dimensional CuBr4(2-) ion array and CuBr3- ion chain included in the pi conducting framework composed of bis(methylthio)tetrathiafulvalenothioquinone-1,3-dithiocarbonatodithiolemethide molecules.14686840 · Matsumoto, Takuya, Kamada, Yohsuke, Sugimoto, Toyonari et al.2004 · 9 citationsInorganic chemistry. 2003;42(26):8638-45
Preparative-scale isolation of four anthocyanin components of black currant (Ribes nigrum L.) fruits.11312893 · Matsumoto, H, Hanamura, S, Kawakami, T et al.2001 · 57 citationsJournal of agricultural and food chemistry. 2001;49(3):1541-5
Career total: 308 works. 32 are in this corpus.
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