People

杉崎研司

Special Appointment Lecturer

Kenji Sugisaki


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Current research and principal research interests

My principal interests focus on the theoretical understanding of the molecular and electronic structures of open-shell organic molecules such as carbenes, nitrenes, di-, tri-, and poly-radicals. These molecules have fascinated chemists over several decades owing to their unique electronic structures and their rich variety of usability in chemistry, biochemistry, and materials science.

My research activities can be categolized as follows:

[1] Theoretical study of the molecular and electronic structures of reactive intermediates and unusual molecules.

[2] Establishments of theoretical methods for spin–spin and spin–orbit contributions of zero-field splitting tensors (D tensors).

[3] Development of quantum algorithms for quantum chemical calculations of open-shell systems.

[4] High-level ab initio MO calculations on the electronically ground and excited states of open-shell high-spin/low-spin oligo-carbenes and nitrenes. UV–vis spectral assignments of carbenes and nitrenes based on state-of-the-art ab initio MO methods.

Publications
Original Articles:

  1. Yamamoto, S.; Nakazawa, S.; Sugisaki, K.; Maekawa, K.; Sato, K.; Toyota, K.; Shiomi, D.; Takui, T. “Structural Determination of a DNA Oligomer for a Molecular Spin Qubit Lloyd model of Quantum Computers”, Z. Phys. Chem., published online.
  2. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “Quasi-Restricted Orbital Treatment for the DFT Calculations of the Spin–Orbit Term of Zero-Field Splitting Tensors”, J. Phys. Chem. A 2016, 120(49), 9857-9866.
  3. Sugisaki, K.; Yamamoto, S.; Nakazawa, S.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “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(32), 6459-6466.
  4. Suzuki, S.; Wada, T.; Tanimoto, R.; Kozaki, M.; Shiomi, D.; Sugisaki, K.; Sato, K.; Takui, T.; Miyake, Y.; Hosokoshi, Y.; Okada, K. “Cyclic Triradicals Composed of Iminonitroxide-Gold(I) with Intramolecular Ferromagnetic Interactions”, Angew. Chem. Int. Ed. 2016, 55, 10791-10794.
  5. Yamamoto, S.; Nakazawa, S.; Sugisaki, K.; Sato, K.; Toyota, K.; Shiomi, D.; Takui, T. “Adiabatic quantum computing with spin qubits hosted by molecules”, Phys. Chem. Chem. Phys. 2015, 17, 2742–2749.
  6. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Kitagawa, M.; Takui, T. “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.
  7. Ayabe, K.; Sato, K.; Nakazawa, S.; Nishida, S.; Sugisaki, K.; Ise, T.; Morita, Y.; Toyota, K.; Shiomi, D.; Kitagawa, M.; Suzuki, S.; Okada, K.; Takui, T. “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.
  8. Tanabe, M.; Matsuoka, H.; Ohba, Y.; Yamauchi, S.; Sugisaki, K.; Toyota, K.; Sato, K.; Takui, T.; Goldberg, I.; Saltsman, I.; Gross, Z. “Time-resolved Electron Paramagnetic Resonance and Phosphorescence Studies of the Lowest Excited Triplet State of Rh(III) Corrole Complexes”, J. Phys. Chem. A, 2012, 116(39), 9662–9673.
  9. Ayabe, K.; Sato, K.; Nishida, S.; Ise, T.; Nakazawa, S.; Sugisaki, K.; Morita, Y.; Toyota, K.; Shiomi, D.; Kitagawa, M.; Takui, T. “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.
  10. Suzuki, S.; Nagata, A.; Kuratsu, M.; Kozaki, M.; Tanaka, R.; Shiomi, D.; Sugisaki, K.; Toyota, K.; Sato, K.; Takui, T.; Okada, K. “Trinitroxide-trioxytriphenylamine: Spin-state conversion from triradical doublet to diradical cation triplet by oxidative modulation of a p-conjugated system”, Angew. Chem. Int. Ed. 2012, 51(13), 3193–3197.
  11. Yamauchi, S.; Tanabe, M.; Ohba, Y.; Sugisaki, K.; Toyota, K.; Sato, K.; Takui, T.; Saltsman, I. “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.
  12. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Kitagawa, M.; Takui, T. “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.
  13. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Kitagawa, M.; Takui, T. “Spin–Orbit Contributions in High-Spin Nitrenes/Carbenes: A Hybrid CASSCF/MRMP2 Study of Zero-Field Splitting Tensors”, ChemPhysChem 2010, 11, 3146–3151.
  14. Koto, T.; Sugisaki, K.; Sato, K.; Shiomi, D.; Toyota, K.; Itoh, K.; Wasserman, E.; Lahti, P. M.; Takui, T. “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.
  15. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Kitagawa, M.; Takui, T. “Ab initio calculations of spin–orbit contribution to the zero-field splitting tensors of np* excited states by the CASSCF Method with MRMP2 energy correction”, Chem. Phys. Letters 2009, 477(4–6), 369–373.
  16. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “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.

Book Chapters:

  1. Yamamoto, S.; Nakazawa, S.; Sugisaki, K.; Sato, K.; Toyota, K.; Shiomi, D.; Takui, T. “Adiabatic Quantum Computing on Molecular Spin Quantum Computers”, in Electron Spin Resonance (ESR) Based Quantum Computing, Takui, T.; Berlinear, L.; Hanson, G. Eds.; Springer, 2016, pp. 79-118.
  2. Nakazawa, S.; Nishida, S.; Sato, K.; Toyota, K.; Shiomi, D.; Morita, Y.; Sugisaki, K.; Hosseini, E.; Maruyama, K.; Yamamoto, S.; Kitagawa, M.; Takui, T. “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, Yamamoto, Y.; Semba, K. Eds.; Springer, 2016, Chapter 28, pp. 605-624.
  3. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Kitagawa, M.; Takui, T. “Quantum Chemical Calculations of the Zero-Field Splitting Tensors for Organic Spin Multiplets”, in EPR of Free Radicals in Solids I, Progress in Theoretical Chemistry and Physics 24, Lund, A.; Shiotani, M. Eds.; Springer, 2013, Chapter 8, pp. 363-392.
Presentations
Oral presentations at international conferences:

  1. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “A theoretical study on the zero-field splitting tensors of multinuclear transition metal complexes”, The 10th Russian-Japanese Workshop on Open Shell Compounds and Molecular Spin Devices, O-9, 21 Sep. 2016 (Novosibirsk, Russia).
  2. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “On the DFT-based approaches to the zero-field splitting tensors of transition metal complexes”, The 49th Annual International Meeting of the ESR Spectroscopy Group of the Royal Society of Chemistry, T38, 7 Apr. 2016 (Colchester, UK).
  3. Sugisaki, K.; Hisamoto, R.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “DFT-based calculations of the zero-field splitting tensors of transition metal complexes”, The 9th Japanese-Russian Workshop on Open Shell Compounds and Molecular Spin Devices, 3PM-6, 10 Nov. 2015 (Hyogo, Japan).
  4. Sugisaki, K. “Molecular Electron Spin Based Quantum Computations”, TSRC Workshop “Novel Computing Approaches to Quantum Chemistry”, 12 Aug. 2015 (Telluride CO, USA).
  5. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “On the Quasi-Restricted DFT Calculations of the Spin-Orbit Term of Zero-Field Splitting Tensors”, The 8th Russian-Japanese Workshop on Open Shell Compounds and Molecular Spin Devices, 4AM-2, 2 Oct. 2014 (Kazan, Russia)., An invited talk
  6. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Kitagawa, M.; Takui, T. “On the Quasi-Restricted Orbital Approach to the DFT-Based Calculations of the Spin-Orbit Term of Zero-Field Splitting Tensors”, AWEST2014, 3PM-4, 17 June 2014 (Hyogo, Japan)., An invited talk
  7. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Kitagawa, M.; Takui, T. “A High-Level ab initio MO Study on the Zero-Field Splitting Tensors of Halogen-Substituted Arylnitrenes”, The 7th Russian-Japanese Workshop on Open Shell Compounds and Molecular Spin Devices, 2AM-4, 18 Nov. 2013 (Hyogo, Japan)., An invited talk
  8. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Suzuki, S.; Okada, K.; Kitagawa, M.; Takui, T. “Spin-Orbit Coupling in Triplet-State Bis(Nitroxide) Biradicals: A Theoretical Study on their Zero-Field Splitting Tensors”, 8th Asia-Pacific EPR/ESR Symposium (APES2012), OL-9, 14 Oct. 2012 (Beijing, China).
  9. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Kitagawa, M.; Takui, T. “A Theoretical Study on the Zero-Field Splitting Tensors of Quinonoidal Dinitrenes”, The 6th Russian-Japanese Workshop on Open Shell Compounds and Molecular Spin Devices, 10 Sep. 2012 (Rostov-on-Don, Russia).
  10. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Kitagawa, M.; Takui, T. “Theoretical Study of the Zero-Field Splitting Tensors of Quinonoid Dinitrenes: Origin of the Extraordinary Large |D| Values”, ISESS2012, O8, 23 Jul. 2012 (Miyagi, Japan).
  11. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Kitagawa, M.; Takui, T. “Theoretical Study of the Zero-Field Splitting Tensors of Nitroxide-Based Biradicals”, The 5th Japanese-Russian Workshop on Open Shell Compounds and Molecular Spin Devices, 2B-07, 15 Nov. 2011 (Hyogo, Japan)., An invited talk
  12. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Kitagawa, M.; Takui, T. “Zero-Field Splitting Tensors of Arylnitrenes: A Theoretical Study”, ISTCP-VII, 3D4-6C, 3 Sep. 2011 (Tokyo, Japan).
  13. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Lahti, P. M.; Kitagawa, M.; Takui, T. “Zero-Field Splitting Tensors of the Spin-Quartet State of Nitrene-Radical Linkages as Studied by Quantum Chemical Calculations”, APES2010, OL-14, 12 Oct. 2010 (Jeju, Korea).
  14. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Lahti, P. M.; Kitagawa, M.; Takui, T. “Theoretical Approaches to the Zero-Field Splitting Tensors of Organic High-Spin Systems: Applications to Spin-Quartet State of Nitrene-Radical Linkages”, The 4th Russian-Japanese Workshop on Open-Shell Compounds and Molecular Spin Devices, 6, Sep. 2010 (Nizhny Novgorod, Russia).
  15. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “An ab initio Approach to Spin-Orbit Contributions to Zero-Field Splitting Tensors for Arbitrary Spin Multiplicities”, The 3rd Japanese-Russian Workshop on Open Shell Compounds and Molecular Spin Devices, 2A-09, 17 Nov. 2009 (Hyogo, Japan).
  16. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “An ab initio Approach to Spin-Spin Contributions to the Zero-Field Splitting Tensors of Organic Moelcules: Calculations of Various Types of Triplet Diradicals”, APES2008, OR-04, 17 Jul. 2008 (Cairns, Australia).
  17. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “Ab initio Calculations of Spin-Spin Contributions to the Zero-Field Splitting Tensors of Organic Molecules”, ISESS-SEST2007, 1B13, 6 Nov. 2007 (Shizuoka, Japan).
  18. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “Electronic Structures of High-Spin Organic Molecules in their Ground and Excited States: An ab initio MO Study”, APES04, 22 Nov. 2004 (Bangalore, India).

Poster presentations at international conferences (selected):

  1. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “The natural orbital based Pederson-Khanna (NOB-PK) method for the DFT-based zero-field splitting tensor calculations of transition metal complexes”, ICMM2016, 6P105, 6 Sep. 2016 (Miyagi, Japan).
  2. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “Spin-orbit coupling in multinuclear transition metal complexes: DFT calculations of their zero-field splitting tensors”, 4th AWEST2016, 20 Jun. 2016 (Hyogo, Japan).
  3. Sugisaki, K.; Hisamoto, R.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “The Natural Orbital Based Pederson-Khanna (NOB-PK) Calculations of the Spin-Orbit Term of Zero-Field Splitting Tensors”, P-23, 3rd AWEST2015, 15 Jun. 2015 (Hyogo, Japan).
  4. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Kitagawa, M.; Takui, T. “DFT-Based Calculations of the Spin-Orbit Term in Zero-Field Splitting Tensors: The Corrected QRO Method”, P-106, APES-IES-SEST2014, 14 Nov. 2014 (Nara, Japan).
  5. Sugisaki, K.; Yamamoto, S.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “Quantum Chemical Calculations on Quantum Computers without Jordan-Wigner Transformation”, Physics of Quantum Information Processing (PQIP, Satellite workshop at Osaka University of AQIS 2014), P-14, 25-26, Aug. 2014 (Osaka, Japan).
  6. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Kitagawa, M.; Takui, T. “Heavy Atom Effects on the Zero-Field Splitting Tensors of Organic High-Spin Nitrenes: A Theoretical Study”, ICMM-2014, P-764, 7 July 2014 (Saint Petersburg, Russia).
  7. Sugisaki, K.; Yamamoto, S.; Toyota, K.; Sato, K.; Shiomi, D.; Kitagawa, M.; Takui, T. “Towards Quantum Chemistry by Quantum Computing from the Quantum Chemist’s Side”, FIRST International Symposium on Topological Quantum Technology, P90, 29 Jan. 2014 (Tokyo, Japan).
  8. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Kitagawa, M.; Takui, T. “DFT Calculations of the Spin-Orbit Term of Zero-Field Splitting Tensors: An Orbital Region Partitioning for the Analysis of PK-DFT and Proposal of a Modified QRO Method”, 5th JCS International Symposium on Theoretical Chemistry, PIa-21, 3 Dec. 2013 (Nara, Japan)., An invited poster
  9. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Kitagawa, M.; Takui, T. “A Hybrid CASSCF/MRMP2 Method for the Quantitative Calculations of the Spin-Orbit Term of Zero-Field Splitting Tensors: A Case Study on Halogen-Substituted High-Spin Nitrenes”, 5th JCS International Symposium on Theoretical Chemistry, PIa-20, 3 Dec. 2013 (Nara, Japan)., An invited poster
  10. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Kitagawa, M.; Takui, T. “Heavy Atom Effects on the Zero-Field Splitting Tensors of Halogen-Substituted Arylnitrenes: An ab initio MO Study”, The 1st Awaji International Workshop on Electron Spin Science & Technology: Biological and Materials Science Oriented Applications (1st AWEST 2013), P-23, 17 June 2013 (Hyogo, Japan).
  11. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Suzuki, S.; Okada, K.; Kitagawa, M.; Takui, T. “Zero-Field Splitting Tensors of Quinonoid Dinitrenes as Studied by the ab initio Molecular Orbital Theory”, 8th Asia-Pacific EPR/ESR Symposium (APES2012), 13 Oct. 2012 (Beijing, China).
  12. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Suzuki, S.; Okada, K.; Kitagawa, M.; Takui, T. “Zero-Field Splitting Tensors of Nitroxide-based Biradicals: A Theoretical Study”, ISTCP-VII, 3PP-40, 3 Sep. 2011 (Tokyo, Japan).
  13. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Okada, K.; Kitagawa, M.; Takui, T. “Zero-Field Splitting Tensors of Bis(iminonitroxide) Biradical as a Stable Molecular Spin Component: A Theoretical Study”, SPINTECH6, FP-59, 5 Aug. 2011 (Shimane, Japan).
  14. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “Ab initio CASSCF/MRMP2 Studies on the Photochemical Reacion Pathways of Quintet Ground-State Phenylene-1,3-dinitrene”, Pacifichem2010, ORGN1330, 18 Dec. 2010 (Hawaii, USA).
  15. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “A Hybrid CASSCF/MRMP2 Study on the Spin–Orbit Contributions to Zero-Field Splitting Tensors”, Pacifichem2010, COMP551, 17 Dec. 2010 (Hawaii, USA).
  16. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Kitagawa, M.; Takui, T. “A Hybrid CASSCF/MRMP2 and DFT Studies on the Zero-Field Splitting Tensors of Triplet Arylnitrenes”, PO-22, APES2010, 10-14, Oct. 2010 (Jeju, Korea).
  17. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “Quantum Chemical Calculations of Spin–Orbit Contributions to Zero-Field Splitting Tensors in Organic Open Shell Entities as Molecular Spin-Qubits”. 8TH-25, ISPQT 2010, 8 Apr. 2010 (Tokyo, Japan).
  18. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “Ab initio Calculations of the Zero-Field Splitting Tensors of Organic Open-Shell Molecules”, WATOC2008, PP355, 16 Sep. 2008 (Sydney, Australia).
  19. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “An ab initio Approach to Spin-Orbit Contributions to the Zero-Field Splitting Tensors of Organic Molecules: Calculations of Various Types of Triplet Diradicals”, APES2008, P-44, 17 Jul. 2008 (Cairns, Austraila).
  20. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “Spin-Spin Contributions to the Zero-Field Splitting Tensors: Calculations Based on the SAC-CI and CIS Spin Densities”, The 2nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry, P-10, 8 Dec. 2007 (Kyoto, Japan).
  21. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “The First Theoretical Assignment of a UV-vis Absprption Spectrum of Quintet Ground-State Dinitrene”, MOQC (XII-ICQC2006 Satellite Symposium), P32, 28 May 2006 (Osaka, Japan).
  22. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “The First Theoretical Assignment of a UV-vis Spectrum of Quintet Ground-State 2-Methylphenylene-1,3-dinitrene”, XII-ICQC2006, A186, 22 May 2006 (Kyoto, Japan).
  23. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “Theoretical Analysis of Substituent Effects on the Electronic Excited States of Triplet Phenylnitrenes”, Pacifichem2005, MATR1132, 19 Dec. 2005 (Hawaii, USA).
  24. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “Electronic Excited States of High-Spin Nitrenes: An ab initio MO Study”, Pacifichem2005, ORGN1185, 18 Dec. 2005 (Hawaii, USA).
  25. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “Ab initio MO Calculations on the Electronic Ground and Excited States of High-Spin Nitrenes”, ICMM2004, PA-019, 5 Oct. 2004 (Ibaraki, Japan).
  26. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T, “Electronic Structures of Halogen-Substituted High-Spin/Low-Spin Alkylcarbenes as Studied by ab initio Quantum Chemical Calculations”, ICSM2004, 29 Jun. 2004 (Wollongong, Australia).
  27. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “Theoretical Analysis for Electronic Absorption Spectra of High-Spin Organic Molecules by ab initio MO Calculations”, ICP21, 5P-210, 30 Jul. 2003 (Nara, Japan).

Presentations at domestic conferences (held in Japan):

40 oral and 15 poster presentations

Invited talks

  1. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “On the Quasi-Restricted DFT Calculations of the Spin-Orbit Term of Zero-Field Splitting Tensors”, The 8th Russian-Japanese Workshop on Open Shell Compounds and Molecular Spin Devices, 4AM-2, 2 Oct. 2014 (Kazan, Russia).
  2. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Kitagawa, M.; Takui, T. “On the Quasi-Restricted Orbital Approach to the DFT-Based Calculations of the Spin-Orbit Term of Zero-Field Splitting Tensors”, AWEST2014, 3PM-4, 17 June 2014 (Hyogo, Japan).
  3. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Kitagawa, M.; Takui, T. “A High-Level ab initio MO Study on the Zero-Field Splitting Tensors of Halogen-Substituted Arylnitrenes”, The 7th Japanese-Russian Workshop on Open Shell Compounds and Molecular Spin Devices, 2AM-4, 18 Nov. 2013 (Hyogo, Japan).
  4. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Kitagawa, M.; Takui, T. “Theoretical Study of the Zero-Field Splitting Tensors of Nitroxide-Based Biradicals”, The 5th Japanese-Russian Workshop on Open Shell Compounds and Molecular Spin Devices, 2B-07, 15 Nov. 2011 (Hyogo, Japan).

Seminars

  1. Sugisaki, K.; Yamamoto, S.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “Quantum Chemistry on Quantum Computers: General Survay and CSF-based Quantum Full-CI”, The 3rd OCU International Seminar on the QC/QCC-on-QCs, 29 Mar. 2016 (Osaka, Japan).
  2. Sugisaki, K.; Yamamoto, S.; Toyota, K.; Sato, K.; Shiomi, D.; Takui, T. “Quantum chemistry on quantum computers: What can we do?”, The Jan. 2015 International Seminar on Quantum Chemistry on Quantum Computers, 8 Jan. 2015 (Osaka, Japan).
  3. 杉崎研司 「Molekelソフトウェアによる分子構造・分子軌道の可視化」 近畿化学協会コンピュータ化学部会公開セミナー 2007年1月10日
Scientific Experiences

  1. Teaching assistant, Oct. 2004 to Mar. 2005, and Oct. 2005 to Mar. 2006.
  2. Research student and research associate in Graduate School of Science, Osaka City University, from Apr. 2006 to Mar. 2008.
  3. Abstractor of Quantum Chemical Literature Data Base II (QCLDB-II) since 2004.
  4. Visiting postdoctoral research in Department of Chemistry and Chemical Biology, Harvard University (Supervisor: Prof. Alan Aspuru-Guzik), From February 2011 to April 2011.

Miscellaneous