| 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 | 821 | 2000 |
| 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 | 436 | 2019 |
| 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 | 380 | 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 | 323 | 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), 6713, 2015 | 294 | 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 | 204 | 1999 |
| 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 | 164 | 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 | 147 | 2000 |
| 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 | 139 | 2007 |
| 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 | 139 | 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 | 130 | 2005 |
| 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 | 117 | 2002 |
| 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 | 116 | 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 | 106 | 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 | 103 | 2017 |
| 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 | 101 | 2008 |
| 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 | 91 | 2012 |
| Role of a singlet diradical character in carbon nanomaterials: a novel hot spot for efficient nonlinear optical materials S Muhammad, M Nakano, AG Al-Sehemi, Y Kitagawa, A Irfan, ... Nanoscale 8 (42), 17998-18020, 2016 | 89 | 2016 |
| Mild Hydrogenation of Amides to Amines over a Platinum‐Vanadium Bimetallic Catalyst T Mitsudome, K Miyagawa, Z Maeno, T Mizugaki, K Jitsukawa, ... Angewandte Chemie 129 (32), 9509-9513, 2017 | 85 | 2017 |
| Spin Contamination Error in Optimized Geometry of Singlet Carbene (1A1) by Broken-Symmetry Method Y Kitagawa, T Saito, Y Nakanishi, Y Kataoka, T Matsui, T Kawakami, ... The Journal of Physical Chemistry A 113 (52), 15041-15046, 2009 | 85 | 2009 |
