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PUBLICATIONS

Preprints

  1. R. Sakuma, S. Kanno, K. Sugisaki, T. Abe, N. Yamamoto, Entanglement-assisted phase estimation algorithm for calculating dynamical response functions. arXiv:2404.19554. 

  2. K. Sugisaki, T. Nakano, Y. Mochizuki, Size-consistency and orbital-invariance issues revealed by VQE-UCCSD calculations with the FMO scheme. arXiv:2402.17993.  

  3. Y. Ino, M. Yonekawa, H. Yuzawa, Y. Minato, K. Sugisaki, Quantum phase estimations of benzene and its derivatives on GPGPU quantum simulators. arXiv:2312.16375. 

  4. K. R. Swain, V. S. Prasannaa, K. Sugisaki, B. P. Das, Calculation of molecular electric dipole moments of light and moderately heavy molecules using relativistic VQE algorithm. arXiv:2211.06907. 

Original Articles

  1. V. Kumar, N. Baskaran, V. S. Prasannaa, K. Sugisaki, D. Mukherjee, K. G. Dyall, B. P. Das, Computation of relativistic and many-body effects in atomic systems using quantum annealing. Phys. Rev. A 2024, 109, 042808. 

  2. K. Sugisaki, Projective measurement-based quantum phase difference estimation algorithm for the direct computation of eigenenergy differences on a quantum computer. J. Chem. Theory Comput. 2023, 19, 7617–7625. (Open access)

  3. N. Baskaran, A. S. Rawat, A. Jayashankar, D. Chakravarti, K. Sugisaki, S. Roy, S. B. Mandal, D. Mukherjee, V. S. Prasannaa, Adapting the Harrow–Hassidim–Lloyd algorithm to quantum many-body theory. Phys. Rev. Res. 2023, 5, 043113.  (Open access)  

  4. K. Sugisaki, V. S. Prasannaa, S. Ohshima, T. Katagiri, Y. Mochizuki, B. K. Sahoo, B. P. Das, Bayesian phase difference estimation algorithm for direct calculation of fine structure splitting: accelerated simulation of relativistic and quantum many-body effects. Electron. Struct. 2023, 5, 035006. (Open access)  

  5. S. Takebayashi, J. Ariai, U. Gellrich, S. V. Kartashov, R. R. Fayzullin, H.-B. Kang, T. Yamane, K. Sugisaki, K. Sato, Synthesis and characterization of a formal 21-electron cobaltocene derivative. Nat. Comm. 2023, 14, 4979. 

  6. R. Saito, K. Okuwaki, Y. Mochizuki, R. Nagai, T. Kato, K. Sugisaki, Y. Minato, Lattice folding simulation of peptide by quantum computation. J. Comp. Chem. Jpn., Int. Ed. 2023, 9, 2022-0036. 

  7. K. Toshima, T. Sato, Y. Horii, K. Sato, K. Sugisaki, B. Breedlove, S. Takaishi, Z.-Y. Li, M. Yamashita, Slow magnetic relaxations of Ni(III) complexes toward molecular spin qubits. EurJIC 2023, 26, e202300125. 

  8. K. Sugisaki, H. Wakimoto, K. Toyota, K. Sato, D. Shiomi, T. Takui, Quantum algorithm for numerical energy gradient calculations at the full configuration interaction level of theory. J. Phys. Chem. Lett. 2022, 13, 11105–11111. (Open access)

  9. K. Sugisaki, K, Toyota, K. Sato, D. Shiomi, T. Takui, Adiabatic state preparation of correlated wave functions with nonlinear scheduling functions and broken-symmetry wave functions. Comm. Chem. 2022, 5, 84. (Open access) 

  10. Y. Hanming, S. Li, C. A. Mickles, V. Guzman-Luna, K. Sugisaki, C. M. Thompson, H. H. Dang, S. Cavagnero, Selective isotope labeling and LC-Photo-CIDNP enable NMR spectroscopy at low-nanomolar concentration. J. Am. Chem. Soc. 2022, 144(26), 11608–11619. 

  11. A. Shimizu, T. Morikoshi, K. Sugisaki, D. Shiomi, K. Sato, T. Takui, R. Shintani, Synthesis and isolation of a Kekulé hydrocarbon with a triplet ground state. Angew. Chem. Int. Ed. 2022, 61, e202205729. (Hot paper)

  12. K. Sugisaki, T. Kato, Y. Minato, K. Okuwaki, Y. Mochizuki, Variational quantum eigensolver simulations with the multireference unitary coupled cluster ansatz: a case study of the C2v quasi-reaction pathway of beryllium insertion to H2 molecule. Phys. Chem. Chem. Phys. 2022, 24, 8439–8452. (Open access)

  13. H. Sugimoto, M. Yano, K. Sato, M. Miyanishi, K. Sugisaki, Y. Shiota, A. Koga, K. Yoshizawa, S. Itoh, Tin(II)–nitrene radical complexes formed by electron transfer from redox-active ligand to organic azides and their reactivity in C(sp^3)–H activation. Inorg. Chem. 2021, 60(24), 18603–18607. 

  14. K. Sugisaki, C. Sakai, K. Toyota, K. Sato, D. Shiomi, T. Takui, Quantum algorithm for full configuration interaction calculations without controlled time evolutions. J. Phys. Chem. Lett. 2021, 12, 11085–11089. (Open access)

  15. K. Sugisaki, C. Sakai, K. Toyota, K. Sato, D. Shiomi, T. Takui, Bayesian phase difference estimation: a general quantum algorithm for the direct calculations of energy gaps. Phys. Chem. Chem. Phys. 2021, 23, 20152–20162. 

  16. T. Shibata, S. Yamamoto, S. Nakazawa, E. Hosseini, K. Sugisaki, K. Maruyama, K. Toyota, D. Shiomi, K. Sato, T. Takui, Molecular optimization for nuclear spin state control via a single electron spin qubit by optimal microwave pulses: Quantum control of molecular spin qubits. Appl. Magn. Reson. 2022, 53, 777–796. 

  17. S. Kira, T. Miyamae, K. Yoshida, Y. Kanzaki, K. Sugisaki, D. Shiomi, K. Sato, T. Takui, S. Suzuki, M. Kozaki, K. Okada, Aurophilic interactions in multi-radical species: Electronic-spin and redox properties of bis- and tris-[(nitronyl nitroxide)-gold(I)] complexes with phosphine-ligand scaffolds. Chem.–Eur. J. 2021, 27, 11450–11457. 

  18. N. M. Bonnano, Z. Watts, C. Mauws, B. O. Patrick, C. R. Wiebe, Y. Shibano, K. Sugisaki, H. Matsuoka, D. Shiomi, K. Sato, T. Takui, M. T. Lemaire, Valence tautomerism in a [2×2] Co4 grid complex containing a ditopic arylazo ligand. Chem. Comm. 2021, 57, 6213–6216. 

  19. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Quantum algorithm for the direct calculations of vertical ionization energies. J. Phys. Chem. Lett. 2021, 12, 2880–2885. (Open access)

  20. Y. Matsuzaki, H. Hakoshima, K. Sugisaki, Y. Seki, S. Kawabata, Direct estimation of the energy gap between the ground state and excited state with quantum annealing. Jpn. J. Appl. Phys. 2021, 60, SBBI02. 

  21. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, A quantum algorithm for spin chemistry: a Bayesian exchange coupling parameter calculator with broken-symmetry wave functions. Chem. Sci. 2021, 12, 2121–2132. (Open access)

  22. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, A probabilistic spin annihilation method for quantum chemical calculations on quantum computers. Phys. Chem. Chem. Phys. 2020, 22, 20990–20994. (Open access) (2020 PCCP HOT Article).

  23. E. Zaytseva, D. Shiomi, Y. Ten, Y. V. Gatilov, A. Lomanovich, D. V. Stass, A. S. Bogomyakov, A. Yu, K. Sugisaki, K. Sato, T. Takui, E. G. Bagryanskaya, D. Mazhukin, Magnetic properties of π-conjugated hybrid phenoxyl-nitroxide radicals with extended π-spin delocalization. J. Phys. Chem. A 2020, 124, 2416–2426. 

  24. K. Sato, R. Hirao, I. Timofeev, O. A. Krumkacheva, E. Zaytseva, O. Y. Rogozhnikova, V. M. Tormyshev, D. V. Trukhin, E. G. Bagryanskaya, T. Gutmann, V. Klimavicius, G. Buntkowsky, K. Sugisaki, S. Nakazawa, H. Matsuoka, K. Toyota, D. Shiomi, T. Takui, Trityl-aryl-nitroxide based genuinely g-engineered biradicals, as studied by dynamic nuclear polarization, multi-frequency ESR/ENDOR, arbitrary wave generator pulse microwave waveform spectroscopy and quantum chemical calculations. J. Phys. Chem. A 2019, 123, 7507–7517.

  25. K. Uchida, G. Cosquer, K. Sugisaki, H. Matsuoka, K. Sato, B. K. Breedlove, M. Yamashita, Isostructural M(II) complexes (M = Mn, Fe, Co) with field-induced slow magnetic relaxation for Mn and Co complexes. Dalton Trans. 2019, 48, 12023–12030. 

  26. K. Sugisaki, S. Nakazawa, K. Toyota, K. Sato, D. Shiomi, T. Takui, Quantum chemistry on quantum computers: quantum simulations of the time evolution of wave functions under the S^2 operator and determination of the spin quantum number S. Phys. Chem. Chem. Phys. 2019, 21, 15356–15361. (Open access) (2019 PCCP HOT Article).

  27. T. Tahara, S. Suzuki, M. Kozaki, D. Shiomi, K. Sugisaki, K. Sato, T. Takui, Y. Miyake, Y. Hosokoshi, H. Nojiri, K. Okada, Triplet diradical cation salts consisting of phenothiazine radical cation and nitronyl nitroxide. Chem.–Eur. J. 2019, 25, 7201–7209.

  28. K. Sugisaki, S. Nakazawa, K. Toyota, K. Sato, D. Shiomi, T. Takui, Quantum chemistry on quantum computers: A method for preparation of multiconfigurational wave functions on quantum computers without performing post-Hartree–Fock calculations. ACS Cent. Sci. 2019, 5, 167–175 (Open access).

  29. K. Sugisaki, S. Yamamoto, S. Nakazawa, K. Toyota, K. Sato, D. Shiomi, T. Takui, Open shell electronic state calculations on quantum computers: A quantum circuit for the preparation of configuration state functions based on Serber construction. Chem. Phys. Lett. 2019, 737S, 100002. (Open access).

  30. T. Yamane, K. Sugisaki, H. Matsuoka, K. Sato, K. Toyota, D. Shiomi, T. Takui, ESR analyses of picket fence Mn^II and 6th ligand coordinated Fe^III porphyrins (S = 5/2) and a Co^II(hfac) complex (S = 3/2) with sizable ZFS parameters revisited: A full spin Hamiltonian approach and quantum chemical calculations. Dalton Trans. 2018, 47, 16429–16444.

  31. N. M. Bonanno, P. K. Poddutoori, K. Sato, K. Sugisaki, T. Takui, A. J. Lough, M. T. Lemaire, Reversible solution π-dimerization and long multicenter bonding in a stable phenoxyl radical. Chem.–Eur. J. 2018, 24, 14906–14910. 

  32. S. Nakazawa, T. Kanno, K. Sugisaki, H. Kameya, M. Matsui, M. Ukai, K. Sato, T. Takui, Fe-transferrins or their homologues in ex-vivo mushrooms as identified by ESR spectroscopy and quantum chemical calculations: A full spin-Hamiltonian approach for the ferric sextet state with intermediate zero-field splitting parameters. Food Chem. 2018, 266, 24–30. 

  33. F. Ema, M. Tanabe, S. Saito, T. Yoneda, K. Sugisaki, T. Tachikawa, S. Akimoto, S. Yamauchi, K. Sato, A. Osuka, T. Takui, Y. Kobori, Charge-transfer character drives Möbius antiaromaticity in the excited triplet state of twisted [28]hexaphyrin. J. Phys. Chem. Lett. 2018, 9, 2685–2690. 

  34. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Behaviour of DFT-based approaches to the spin–orbit term of zero-field splitting tensors: A case study of metallocomplexes, M^III(acac)3 (M = V, Cr, Mn, Fe and Mo). Phys. Chem. Chem. Phys. 2017, 19, 30128–30138.

  35. A. Konishi, Y. Okada, M. Nakano, K. Sugisaki, K. Sato, T. Takui, M. Yasuda, Synthesis and characterization of dibenzo[a,f]pentalene: Harmonization of the antiaromatic and singlet biradical character. J. Am. Chem. Soc. 2017, 139(43), 15284–15287.

  36. T. Yamane, K. Sugisaki, T. Nakagawa, H. Matsuoka, T. Nishio, S. Kinjyo, N. Mori, S. Yokoyama, C. Kawashima, N. Yokokura, K. Sato, Y. Kanzaki, D. Shiomi, L. Toyota, D. H. Dolphin, W.-C. Lin, C. A. McDowell, M. Tadokoro, T. Takui, Analyses of sizable ZFS and magnetic tensors of high spin metallocomplexes. Phys. Chem. Chem. Phys. 2017, 19, 24769–24791.

  37. S. Yamamoto, S. Nakazawa, K. Sugisaki, K. Maekawa, K. Sato, K. Toyota, D. Shiomi, T. Takui, Structural determination of a DNA oligomer for a molecular spin qubit Lloyd model of quantum computers. Z. Phys. Chem. 2017, 231(2), 439–458.

  38. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Quasi-restricted orbital treatment for the DFT calculations of the spin–orbit term of zero-field splitting tensors. J. Phys. Chem. A 2016, 120, 9857–9866.

  39. K. Sugisaki, S. Yamamoto, S. Nakazawa, K. Toyota, K. Sato, D. Shiomi, T. Takui, Quantum chemistry on quantum computers: A polynomial-time quantum algorithm for constructing the wave functions for open-shell molecules. J. Phys. Chem. A 2016, 120, 6459–6466.

  40. S. Suzuki, T. Wada, R. Tanimoto, M. Kozaki, D. Shiomi, K. Sugisaki, K. Sato, T. Takui, Y. Miyake, Y. Hosokoshi, K. Okada, Cyclic tritadicals composed of iminonitroxide–Gold(I) with intramolecular ferromagnetic interactions. Angew. Chem. Int. Ed. 2016, 55, 10791–10794.

  41. S. Yamamoto, S. Nakazawa, K. Sugisaki, K. Sato, K. Toyota, D. Shiomi, T. Takui, Adiabatic quantum computing with spin qubits hosted by molecules. Phys. Chem. Chem. Phys. 2015, 17, 2742–2749.

  42. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, M. Kitagawa, T. Takui, An ab initio MO study of heavy atom effects on the zero-field splitting tensors of high-spin nitrenes: how the spin–orbit contributions are affected. Phys. Chem. Chem. Phys. 2014, 16, 9171–9181. 

  43. K. Ayabe, K. Sato, S. Nakazawa, S. Nishida, K. Sugisaki, T. Ise, Y. Morita, K. Toyota, D. Shiomi, M. Kitagawa, S. Suzuki, K. Okada, T. Takui, Pulsed electron spin nutation spectroscopy for weakly exchange-coupled multi-spin molecular systems with nuclear hyperfine couplings: A general approach to bi- and tri-radicals and determination of their spin dipolar and exchange interactions. Mol. Phys. 2013, 111, 2767–2787.

  44. M. Tanabe, H. Matsuoka, Y. Ohba, S. Yamauchi, K. Sugisaki, K. Toyota, K. Sato, T. Takui, I. Goldberg, I. Saltsman, Z. Gross, Time-resolved electron paramagnetic resonance and phosphorescence studies of the lowest excited triplet states of Rh(III) corrole complexes. J. Phys. Chem. A 2012, 116, 9662–9673.

  45. K. Ayabe, K. Sato, S. Nishida, T. Ise, S. Nakazawa, K. Sugisaki, Y. Morita, K. Toyota, D. Shiomi, M. Kitagawa, T. Takui, Pulsed electron spin nutation spectroscopy of weakly exchange-coupled biradicals: A general theoretical approach and determination of the spin dipolar interaction. Phys. Chem. Chem. Phys. 2012, 14, 9137–9148.

  46. S. Suzuki, A. Nagata, M. Kuratsu, M. Kozaki, R. Tanaka, D. Shiomi, K. Sugisaki, K. Toyota, K. Sato, T. Takui, K. Okada, Trinitroxide-tripxytriphenylamide: Spin state conversion from triradical doublet to diradical cation triplet by oxidative modulation of a π-conjugated system. Angew. Chem. Int. Ed. 2012, 51, 3193–3197. 

  47. S. Yamauchi, M. Tanabe, Y. Ohba, K. Sugisaki, K. Toyota, K. Sato, T. Takui, I. Saltsman, Complete assignment of spin sublevels in the lowest excited triplet state of corrole compounds by time-resolved EPR spectroscopy. Chem. Phys. Letters 2012, 521, 64–68. 

  48. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, M. Kitagawa, T. Takui, 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. Phys. Chem. Chem. Phys. 2011, 13, 6970–6980.

  49. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, M. Kitagawa, T. Takui, Spin–orbit contributions in high-spin nitrenes/carbenes: A hybrid CASSCF/MRMP2 study of zero-field splitting tensors. ChemPhysChem 2010, 11, 3146–3151.

  50. T. Koto, K. Sugisaki, K. Sato, D. Shiomi, K. Toyota, K. Itoh, E. Wasserman, P. M. Lahti, T. Takui, 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. Appl. Magn. Reson. 2010, 37, 703–736.

  51. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, M. Kitagawa, T. Takui, 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. Chem. Phys. Letters 2009, 477(4–6), 369–373.

  52. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Ab initio MO analysis of the excited electronic states of high-spin quintet 2-methylphenylene-1,3-dinitrene. Angew. Chem. Int. Ed. 2006, 45, 2257–2260.

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Book Chapters

  1. S. Yamamoto, S. Nakazawa, K. Sugisaki, K. Sato, K. Toyota, D. Shiomi, T. Takui, Adiabatic Quantum Computing on Molecular Spin Quantum Computers. In Electron Spin Resonance (ESR) Based Quantum Computing, T. Takui, L. Berlinear, G. Hanson, Eds.; Springer, 2016, pp. 79–118.

  2. S. Nakazawa, S. Nishida, K. Sato, K. Toyota, D. Shiomi, Y. Morita, K. Sugisaki, E. Hosseini, K. Maruyama, S. Yamamoto, M. Kitagawa, T. Takui, Molecular Spin Qubits: Molecular Optimization of Synthetic Spin Qubits, Molecular Spin AQC and Ensemble Spin Manipulation Technology. In Principles and Methods of Quantum Information Technologies, Lecture Notes in Physics 911, Y. Yamamoto, K. Semba, Eds.; Springer, 2016, Chapter 28, pp. 605–624.

  3. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, M. Kitagawa, T. Takui, Quantum Chemical Calculations of the Zero-Field Splitting Tensors for Organic Spin Multiplets. In EPR of Free Radicals in Solids I (2nd Edition), Progress in Theoretical Chemistry and Physics Vol. 24, A. Lund, M. Shiotani, Eds.; Springer: Chapter 8, pp. 363–392, 2013.

書籍 (Books written in Japanese)

  1. 杉﨑研司 「量子コンピュータの創薬・材料開発への応用と今後の展望」, In 量子技術の実用化と研究開発業務への導入方法 (ISBN: 978-4-86104-915-6), Chapter 7, Section 2, pp. 225–231 (技術情報協会).

  2. 杉﨑研司 「量子コンピュータを用いた量子化学計算入門」, 講談社 (ISBN: 978-4065218273)

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Miscellaneous

  1.  齊藤瑠偉, 奥脇弘次, 望月祐志, 永井隆太郎, 加藤拓己, 杉﨑研司, 湊雄一郎「量子コンピュータを利用したタンパク質の畳み込みモデル」, (R. Saito, K. Okuwaki, Y. Mochizuki, R. Nagai, T. Kato, K. Sugisaki, Y. Minato, Protein folding model using quantum computation.) J. Comp. Chem., Jpn. 2022, 21(2), 39-42. (peer-reviewed) 

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解説 (Reviews written in Japanese)

  1. 杉﨑研司 「量子コンピューティング(1)」, 電子スピンサイエンス Vol. 21, Autumn Issue (通号41号), pp. 126–129 (電子スピンサイエンス学会). 

  2. ​杉﨑研司, 望月祐志 「量子アプリケーション」, 映像情報メディア学会誌, 2023, Vol. 77, No. 1, pp. 47–52 (一般社団法人映像情報メディア学会).  

  3. 杉﨑研司 「量子コンピュータの化学応用と材料開発・創薬への展望」, 研究開発リーダー, 2022年7月号 (196号), pp. 2–5 (技術情報協会). 

  4. 杉﨑研司 「材料開発と量子コンピュータ」, マテリアルステージ, 2022年2月号 (Vol 21, No 11), pp. 1–8 (技術情報協会). 

  5. 杉﨑研司 「量子コンピュータと量子化学計算」, 固体物理, 2021年2月, Vol. 56, No. 2 (通号660号), pp. 63–73 (アグネ技術センター). 

  6. 杉﨑研司 「量子コンピュータを用いた量子化学計算の基礎」, 理論化学会誌 フロンティア, Vol. 2, No. 4 (通巻8号), pp. 178–186 (理論化学会).

  7. 杉﨑研司 「高スピン開殻系の磁気的性質の量子化学計算手法及び量子コンピュータ量子アルゴリズムの開発」, 電子スピンサイエンス Vol. 18, Spring Issue (通号34号), pp. 20–25 (電子スピンサイエンス学会). 

  8. ​杉﨑研司, 山本悟, 中澤重顕, 佐藤和信, 工位武治 「量子化学計算の常識を覆す 量子コンピュータと量子アルゴリズム──超高速量子アルゴリズムの開発」, 月刊「化学」2017年3月号 (Vol.72) pp.12–17 (化学同人).

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