Yasutaka Kitagawa
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Ab initio computations of effective exchange integrals for H–H, H–He–H and Mn2O2 complex: comparison of broken-symmetry approaches
T Soda, Y Kitagawa, T Onishi, Y Takano, Y Shigeta, H Nagao, Y Yoshioka, ...
Chemical Physics Letters 319 (3-4), 223-230, 2000
Electroconductive Porous Coordination Polymer Cu[Cu(pdt)2] Composed of Donor and Acceptor Building Units
S Takaishi, M Hosoda, T Kajiwara, H Miyasaka, M Yamashita, ...
Inorganic chemistry 48 (19), 9048-9050, 2009
A general algorithm for calculation of Heisenberg exchange integrals J in multispin systems
M Shoji, K Koizumi, Y Kitagawa, T Kawakami, S Yamanaka, M Okumura, ...
Chemical physics letters 432 (1-3), 343-347, 2006
A photofunctional bottom-up bis (dipyrrinato) zinc (II) complex nanosheet
R Sakamoto, K Hoshiko, Q Liu, T Yagi, T Nagayama, S Kusaka, ...
Nature communications 6 (1), 1-9, 2015
Experimental and theoretical studies on the selectivity of GGG triplets toward one-electron oxidation in B-form DNA
Y Yoshioka, Y Kitagawa, Y Takano, K Yamaguchi, T Nakamura, I Saito
Journal of the American Chemical Society 121 (38), 8712-8719, 1999
Resorcinol–formaldehyde resins as metal-free semiconductor photocatalysts for solar-to-hydrogen peroxide energy conversion
Y Shiraishi, T Takii, T Hagi, S Mori, Y Kofuji, Y Kitagawa, S Tanaka, ...
Nature Materials 18 (9), 985-993, 2019
DFT studies of interaction between O2 and Au clusters. The role of anionic surface Au atoms on Au clusters for catalyzed oxygenation
M Okumura, Y Kitagawa, M Haruta, K Yamaguchi
Chemical physics letters 346 (1-2), 163-168, 2001
Theoretical studies on effective spin interactions, spin alignments and macroscopic spin tunneling in polynuclear manganese and related complexes and their mesoscopic clusters
H Nagao, M Nishino, Y Shigeta, T Soda, Y Kitagawa, T Onishi, ...
Coordination Chemistry Reviews 198 (1), 265-295, 2000
Direct Production of Hydrogen Peroxide from H2 and O2 over Highly Dispersed Au catalysts
M Okumura, Y Kitagawa, K Yamagcuhi, T Akita, S Tsubota, M Haruta
Chemistry letters 32 (9), 822-823, 2003
The interaction of neutral and charged Au clusters with O2, CO and H2
M Okumura, Y Kitagawa, M Haruta, K Yamaguchi
Applied Catalysis A: General 291 (1-2), 37-44, 2005
Approximately spin-projected geometry optimization method and its application to di-chromium systems
Y Kitagawa, T Saito, M Ito, M Shoji, K Koizumi, S Yamanaka, T Kawakami, ...
Chemical physics letters 442 (4-6), 445-450, 2007
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 …
K Yamaguchi, T Kawakami, Y Takano, Y Kitagawa, Y Yamashita, H Fujita
International journal of quantum chemistry 90 (1), 370-385, 2002
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
Chemical Physics Letters 459 (1-6), 133-136, 2008
Accurate standard hydrogen electrode potential and applications to the redox potentials of vitamin C and NAD/NADH
T Matsui, Y Kitagawa, M Okumura, Y Shigeta
The Journal of Physical Chemistry A 119 (2), 369-376, 2015
Comparison of the magnetic anisotropy and spin relaxation phenomenon of dinuclear terbium (III) phthalocyaninato single-molecule magnets using the geometric spin arrangement
T Morita, M Damjanović, K Katoh, Y Kitagawa, N Yasuda, Y Lan, ...
Journal of the American Chemical Society 140 (8), 2995-3007, 2018
Bis (dipyrrinato) zinc (II) complex chiroptical wires: exfoliation into single strands and intensification of circularly polarized luminescence
R Aoki, R Toyoda, JF Kögel, R Sakamoto, J Kumar, Y Kitagawa, ...
Journal of the American Chemical Society 139 (45), 16024-16027, 2017
Theoretical Studies of Magnetic Interactions in Mn (II)(hfac) 2 {di (4-pyridyl) phenylcarbene} and Cu (II)(hfac) 2 {di (4-pyridyl) phenylcarbene}
Y Takano, Y Kitagawa, T Onishi, Y Yoshioka, K Yamaguchi, N Koga, ...
Journal of the American Chemical Society 124 (3), 450-461, 2002
Transition state optimization based on approximate spin-projection (AP) method
T Saito, S Nishihara, Y Kataoka, Y Nakanishi, T Matsui, Y Kitagawa, ...
Chemical Physics Letters 483 (1-3), 168-171, 2009
Symmetry and broken symmetries in molecular orbital descriptions of unstable molecules II. Alignment, flustration and tunneling of spins in mesoscopic molecular magnets
K Yamaguchi, S Yamanaka, M Nishino, Y Takano, Y Kitagawa, H Nagao, ...
Theoretical Chemistry Accounts 102 (1), 328-345, 1999
An extremely bright heteroleptic bis (dipyrrinato) zinc (II) complex
S Kusaka, R Sakamoto, Y Kitagawa, M Okumura, H Nishihara
Chemistry–An Asian Journal 7 (5), 907-910, 2012
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