| 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 | 854 | 2000 |
| Unidirectional electronic ring current driven by a few cycle circularly polarized laser pulse: quantum model simulations for Mg− porphyrin I Barth, J Manz, Y Shigeta, K Yagi Journal of the American Chemical Society 128 (21), 7043-7049, 2006 | 283 | 2006 |
| Why are lopinavir and ritonavir effective against the newly emerged coronavirus 2019? Atomistic insights into the inhibitory mechanisms B Nutho, P Mahalapbutr, K Hengphasatporn, NC Pattaranggoon, ... Biochemistry 59 (18), 1769-1779, 2020 | 254 | 2020 |
| Synthesis and characterization of quarteranthene: elucidating the characteristics of the edge state of graphene nanoribbons at the molecular level A Konishi, Y Hirao, K Matsumoto, H Kurata, R Kishi, Y Shigeta, M Nakano, ... Journal of the American Chemical Society 135 (4), 1430-1437, 2013 | 254 | 2013 |
| 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 | 152 | 2000 |
| (Hyper) polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers M Nakano, H Fukui, T Minami, K Yoneda, Y Shigeta, R Kishi, ... Theoretical Chemistry Accounts 130, 711-724, 2011 | 133 | 2011 |
| A new type of organic–inorganic hybrid NLO-phore with large off-diagonal first hyperpolarizability tensors: a two-dimensional approach S Muhammad, H Xu, Z Su, K Fukuda, R Kishi, Y Shigeta, M Nakano Dalton Transactions 42 (42), 15053-15062, 2013 | 129 | 2013 |
| 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 | 128 | 2015 |
| Giant enhancement of the second hyperpolarizabilities of open-shell singlet polyaromatic diphenalenyl diradicaloids by an external electric field and donor–acceptor substitution M Nakano, T Minami, K Yoneda, S Muhammad, R Kishi, Y Shigeta, ... The Journal of Physical Chemistry Letters 2 (9), 1094-1098, 2011 | 120 | 2011 |
| Tuned CAM-B3LYP functional in the time-dependent density functional theory scheme for excitation energies and properties of diarylethene derivatives K Okuno, Y Shigeta, R Kishi, H Miyasaka, M Nakano Journal of Photochemistry and Photobiology A: Chemistry 235, 29-34, 2012 | 107 | 2012 |
| An accurate density functional theory based estimation of p K a values of polar residues combined with experimental data: from amino acids to minimal proteins T Matsui, T Baba, K Kamiya, Y Shigeta Physical Chemistry Chemical Physics 14 (12), 4181-4187, 2012 | 82 | 2012 |
| Possible mechanisms of water splitting reaction based on proton and electron release pathways revealed for CaMn4O5 cluster of PSII refined to 1.9 Ĺ X‐ray … T Saito, S Yamanaka, K Kanda, H Isobe, Y Takano, Y Shigeta, Y Umena, ... International journal of quantum chemistry 112 (1), 253-276, 2012 | 76 | 2012 |
| Structural monitoring of the onset of excited-state aromaticity in a liquid crystal phase M Hada, S Saito, S Tanaka, R Sato, M Yoshimura, K Mouri, K Matsuo, ... Journal of the American Chemical Society 139 (44), 15792-15800, 2017 | 74 | 2017 |
| A formulation and numerical approach to molecular systems by the Green function method without the Born–Oppenheimer approximation Y Shigeta, H Nagao, K Nishikawa, K Yamaguchi The Journal of chemical physics 111 (14), 6171-6179, 1999 | 74 | 1999 |
| Simple, yet powerful methodologies for conformational sampling of proteins R Harada, Y Takano, T Baba, Y Shigeta Physical chemistry chemical physics 17 (9), 6155-6173, 2015 | 72 | 2015 |
| Density functional theory without the Born–Oppenheimer approximation and its application Y Shigeta, H Takahashi, S Yamanaka, M Mitani, H Nagao, K Yamaguchi International journal of quantum chemistry 70 (4‐5), 659-669, 1998 | 72 | 1998 |
| Halide Ion Complexes of Decaborane (B10H14) and Their Derivatives: Noncovalent Charge Transfer Effect on Second-Order Nonlinear Optical Properties S Muhammad, T Minami, H Fukui, K Yoneda, R Kishi, Y Shigeta, ... The Journal of Physical Chemistry A 116 (5), 1417-1424, 2012 | 66 | 2012 |
| Impact of antidot structure on the multiradical characters, aromaticities, and third-order nonlinear optical properties of hexagonal graphene nanoflakes K Yoneda, M Nakano, Y Inoue, T Inui, K Fukuda, Y Shigeta, T Kubo, ... The Journal of Physical Chemistry C 116 (33), 17787-17795, 2012 | 64 | 2012 |
| Nonadiabatic molecular theory and its application. II. Water molecule Y Shigeta, Y Ozaki, K Kodama, H Nagao, H Kawabe, K Nishikawa International journal of quantum chemistry 69 (5), 629-637, 1998 | 64 | 1998 |
| Accessing the accuracy of density functional theory through structure and dynamics of the water–air interface T Ohto, M Dodia, J Xu, S Imoto, F Tang, F Zysk, TD Kühne, Y Shigeta, ... The journal of physical chemistry letters 10 (17), 4914-4919, 2019 | 61 | 2019 |
Ryuhei HaradaUniversity of TsukubaVerified email at ccs.tsukuba.ac.jp
