Kawakami T - Search Results

1

Theoretical and computational investigations of geometrical, electronic and spin structures of the CaMn₄ O_X (X = 5, 6) cluster in the Kok cycle S_i (i = 0-3) of oxygen evolving complex of photosystem II.

Yamaguchi K, Yamanaka S, Isobe H, Shoji M, Miyagawa K, Nakajima T, Kawakami T, Okumura M. Yamaguchi K, et al. Among authors: kawakami t. Physiol Plant. 2019 May;166(1):44-59. doi: 10.1111/ppl.12960. Epub 2019 Apr 4. Physiol Plant. 2019. PMID: 30847925

2

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.

Miyagawa K , Yamanaka S , Isobe H , Shoji M , Kawakami T , Taniguchi M , Okumura M , Yamaguchi K . Miyagawa K , et al. Among authors: kawakami t. Phys Chem Chem Phys. 2020 Dec 7;22(46):27191-27205. doi: 10.1039/d0cp04762g. Phys Chem Chem Phys. 2020. PMID: 33226053

3

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

Kawakami T, Miyagawa K, Sharma S, Saito T, Shoji M, Yamada S, Yamanaka S, Okumura M, Nakajima T, Yamaguchi K. Kawakami T, et al. J Comput Chem. 2019 Jan 15;40(2):333-341. doi: 10.1002/jcc.25602. Epub 2018 Oct 20. J Comput Chem. 2019. PMID: 30341945

4

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

Kitakawa CK, Maruyama T, Oonari J, Mitsuta Y, Kawakami T, Okumura M, Yamaguchi K, Yamanaka S. Kitakawa CK, et al. Among authors: kawakami t. Molecules. 2019 Feb 25;24(4):821. doi: 10.3390/molecules24040821. Molecules. 2019. PMID: 30823580 Free PMC article.

5

Reinvestigation of the reaction of ethylene and singlet oxygen by the approximate spin projection method. Comparison with multireference coupled-cluster calculations.

Saito T, Nishihara S, Kataoka Y, Nakanishi Y, Kitagawa Y, Kawakami T, Yamanaka S, Okumura M, Yamaguchi K. Saito T, et al. Among authors: kawakami t. J Phys Chem A. 2010 Aug 5;114(30):7967-74. doi: 10.1021/jp102635s. J Phys Chem A. 2010. PMID: 20666543

6

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

Saito T, Kawakami T, Yamanaka S, Okumura M. Saito T, et al. Among authors: kawakami t. J Phys Chem B. 2015 Jun 11;119(23):6952-62. doi: 10.1021/acs.jpcb.5b03564. Epub 2015 Jun 2. J Phys Chem B. 2015. PMID: 25990020

7

Theoretical studies on electronic states of Rh-C60. Possibility of a room-temperature organic ferromagnet.

Nakano S, Kitagawa Y, Kawakami T, Okumura M, Nagao H, Yamaguchi K. Nakano S, et al. Among authors: kawakami t. Molecules. 2004 Aug 31;9(9):792-807. doi: 10.3390/90900792. Molecules. 2004. PMID: 18007478 Free PMC article.

8

Symmetry and broken-symmetry in molecular orbital descriptions of unstable molecules. 3. The nature of chemical bonds of spin frustrated systems.

Kawakami T, Takeda R, Nishihara S, Saito T, Shoji M, Yamada S, Yamanaka S, Kitagawa Y, Okumura M, Yamaguchi K. Kawakami T, et al. J Phys Chem A. 2009 Dec 31;113(52):15281-97. doi: 10.1021/jp905991r. J Phys Chem A. 2009. PMID: 19908878

9

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

Kitagawa Y, Matsui T, Nakanishi Y, Shigeta Y, Kawakami T, Okumura M, Yamaguchi K. Kitagawa Y, et al. Among authors: kawakami t. Dalton Trans. 2013 Dec 7;42(45):16200-8. doi: 10.1039/c3dt51466h. Epub 2013 Oct 3. Dalton Trans. 2013. PMID: 24091592

10

Theoretical investigation of the magnetic interactions of Ni9 complexes.

Shoji M, Kitagawa Y, Kawakami T, Yamanaka S, Okumura M, Yamaguchi K. Shoji M, et al. Among authors: kawakami t. J Phys Chem A. 2008 May 1;112(17):4020-8. doi: 10.1021/jp711525q. Epub 2008 Apr 5. J Phys Chem A. 2008. PMID: 18393476

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