| Quantum chemistry on quantum computers: A method for preparation of multiconfigurational wave functions on quantum computers without performing post-Hartree–Fock calculations K Sugisaki, S Nakazawa, K Toyota, K Sato, D Shiomi, T Takui ACS central science 5 (1), 167-175, 2018 | 83 | 2018 |
| Synthesis and Characterization of Dibenzo[a,f]pentalene: Harmonization of the Antiaromatic and Singlet Biradical Character A Konishi, Y Okada, M Nakano, K Sugisaki, K Sato, T Takui, M Yasuda Journal of the American Chemical Society 139 (43), 15284-15287, 2017 | 73 | 2017 |
| Trinitroxide‐Trioxytriphenylamine: Spin‐State Conversion from Triradical Doublet to Diradical Cation Triplet by Oxidative Modulation of a π‐Conjugated System S Suzuki, A Nagata, M Kuratsu, M Kozaki, R Tanaka, D Shiomi, ... Angewandte Chemie 124 (13), 3247-3251, 2012 | 62 | 2012 |
| Quantum chemistry on quantum computers: a polynomial-time quantum algorithm for constructing the wave functions of open-shell molecules K Sugisaki, S Yamamoto, S Nakazawa, K Toyota, K Sato, D Shiomi, ... The Journal of Physical Chemistry A 120 (32), 6459-6466, 2016 | 48 | 2016 |
| Ab initio and DFT studies of the spin–orbit and spin–spin contributions to the zero-field splitting tensors of triplet nitrenes with aryl scaffolds K Sugisaki, K Toyota, K Sato, D Shiomi, M Kitagawa, T Takui Physical Chemistry Chemical Physics 13 (15), 6970-6980, 2011 | 42 | 2011 |
| Spin–Orbit Contributions in High‐Spin Nitrenes/Carbenes: A Hybrid CASSCF/MRMP2 Study of Zero‐Field Splitting Tensors K Sugisaki, K Toyota, K Sato, D Shiomi, M Kitagawa, T Takui ChemPhysChem 11 (14), 3146-3151, 2010 | 39 | 2010 |
| Adiabatic quantum computing with spin qubits hosted by molecules S Yamamoto, S Nakazawa, K Sugisaki, K Sato, K Toyota, D Shiomi, ... Physical Chemistry Chemical Physics 17 (4), 2742-2749, 2015 | 38 | 2015 |
| Ab initio calculations of spin–orbit contribution to the zero-field splitting tensors of nπ∗ excited states by the CASSCF method with MRMP2 energy correction K Sugisaki, K Toyota, K Sato, D Shiomi, M Kitagawa, T Takui Chemical Physics Letters 477 (4-6), 369-373, 2009 | 34 | 2009 |
| High-spin nitrene fine-structure ESR spectroscopy in frozen rigid glasses: exact analytical expressions for the canonical peaks and a D-tensor gradient method for line broadening T Koto, K Sugisaki, K Sato, D Shiomi, K Toyota, K Itoh, E Wasserman, ... Applied Magnetic Resonance 37, 703-736, 2010 | 32 | 2010 |
| Triplet Diradical‐Cation Salts Consisting of the Phenothiazine Radical Cation and a Nitronyl Nitroxide T Tahara, S Suzuki, M Kozaki, D Shiomi, K Sugisaki, K Sato, T Takui, ... Chemistry–A European Journal 25 (29), 7201-7209, 2019 | 30 | 2019 |
| Open shell electronic state calculations on quantum computers: A quantum circuit for the preparation of configuration state functions based on Serber construction K Sugisaki, S Yamamoto, S Nakazawa, K Toyota, K Sato, D Shiomi, ... Chemical Physics Letters 737, 100002, 2019 | 28 | 2019 |
| Synthesis and isolation of a Kekulé hydrocarbon with a triplet ground state A Shimizu, T Morikoshi, K Sugisaki, D Shiomi, K Sato, T Takui, R Shintani Angewandte Chemie 134 (29), e202205729, 2022 | 27 | 2022 |
| Isostructural M (II) complexes (M= Mn, Fe, Co) with field-induced slow magnetic relaxation for Mn and Co complexes K Uchida, G Cosquer, K Sugisaki, H Matsuoka, K Sato, BK Breedlove, ... Dalton Transactions 48 (32), 12023-12030, 2019 | 26 | 2019 |
| Cyclic triradicals composed of iminonitroxide–Gold (I) with intramolecular ferromagnetic interactions S Suzuki, T Wada, R Tanimoto, M Kozaki, D Shiomi, K Sugisaki, K Sato, ... Angewandte Chemie 128 (36), 10949-10952, 2016 | 24 | 2016 |
| Trityl-Aryl-Nitroxide-Based Genuinely g-Engineered Biradicals, As Studied by Dynamic Nuclear Polarization, Multifrequency ESR/ENDOR, Arbitrary Wave … K Sato, R Hirao, I Timofeev, O Krumkacheva, E Zaytseva, ... The Journal of Physical Chemistry A 123 (34), 7507-7517, 2019 | 23 | 2019 |
| Pulsed electron spin nutation spectroscopy for weakly exchange-coupled multi-spin molecular systems with nuclear hyperfine couplings: a general approach to bi-and triradicals … K Ayabe, K Sato, S Nakazawa, S Nishida, K Sugisaki, T Ise, Y Morita, ... Molecular Physics 111 (18-19), 2767-2787, 2013 | 23 | 2013 |
| Time-resolved electron paramagnetic resonance and phosphorescence studies of the lowest excited triplet states of Rh (III) corrole complexes M Tanabe, H Matsuoka, Y Ohba, S Yamauchi, K Sugisaki, K Toyota, ... The Journal of Physical Chemistry A 116 (39), 9662-9673, 2012 | 23 | 2012 |
| Pulsed electron spin nutation spectroscopy of weakly exchange-coupled biradicals: a general theoretical approach and determination of the spin dipolar interaction K Ayabe, K Sato, S Nishida, T Ise, S Nakazawa, K Sugisaki, Y Morita, ... Physical Chemistry Chemical Physics 14 (25), 9137-9148, 2012 | 22 | 2012 |
| Charge-Transfer Character Drives Möbius Antiaromaticity in the Excited Triplet State of Twisted [28] Hexaphyrin F Ema, M Tanabe, S Saito, T Yoneda, K Sugisaki, T Tachikawa, S Akimoto, ... The Journal of Physical Chemistry Letters 9 (10), 2685-2690, 2018 | 19 | 2018 |
| Ab Initio MO Analysis of the Excited Electronic States of High‐Spin Quintet 2‐Methylphenylene‐1, 3‐dinitrene K Sugisaki, K Toyota, K Sato, D Shiomi, T Takui Angewandte Chemie 118 (14), 2315-2318, 2006 | 19 | 2006 |
