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PRESENTATIONS

Invited Oral Presentations, Seminar Talks

  1. K. Sugisaki, Bridging quantum computation and the fragment molecular orbital method. Joint CQSE & NCTS Special Seminar, 25 November, 2024 (Taipei, Taiwan)., scheduled. 

  2. K. Sugisaki, Fault-tolerant quantum algorithm for the direct calculation of numerical energy gradients. Quantonation Day, 15 February, 2024 (Tokyo, Japan).

  3. K. Sugisaki, Development of quantum algorithms for quantum chemical calculations. Seminar at Indian Association for the Cultivation of Science (IACS), 7 February, 2024 (Kolkata, India). 

  4. K. Sugisaki, Theoretical methods for the preparation of correlated wave functions on a quantum computer. CQuERE Seminar, 6 February, 2024 (Kolkata, India).

  5. K. Sugisaki, Development of quantum algorithms for the direct calculation of energy differences of atoms and molecules. CQuERE Seminar, 5 February, 2024 (Kolkata, India).

  6. K. Sugisaki, Developments of quantum algorithms for the direct calculation of energy differences of atoms and molecules. Quantum Science and Computing Forum, 22 November, 2023 (Taipei, Taiwan).

  7. K. Sugisaki, Solving chemistry problems on a quantum computer. The 4th Japanese–American–German Frontiers of Science Symposium, 8 October, 2023 (Dresden, Germany).

  8. K. Sugisaki, Development of quantum algorithms for direct calcualtion of energy gaps. The 5th conference of Theory and Applications of Computational Chemistry (TACC2023), 7 September, 2023 (Hokkaido, Japan).

  9. K. Sugisaki, Quantum algorithms for the direct computation of the energy gaps of atoms and molecules. Joint Symposium on Quantum Computing, 24 August, 2023 (Seoul, Korea).

  10. K. Sugisaki, Development of quantum algorithms for molecular electronic structure simulations. Q3 APAC Technical Exchange, 3 August, 2023 (Online). 

  11. K. Sugisaki, Quantum phase difference estimation for the direct calculation of the energy gap on a quantum computer. International Symposium on Quantum Computing and Innovations, 14 July, 2023 (Varanasi, India & Online). 

  12. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Towards quantum chemical calculations of strongly correlated systems on quantum computers. The International Chemical Congress of Pacific Basin Societies 2021 (Pacifichem2021), Symposium #209 (Quantum Monte Carlo and Quantum Information), 19 December, 2021 (Online).

  13. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Theory of quantum chemical calculations of open shell systems on quantum computers. The International Chemical Congress of Pacific Basin Societies 2021 (Pacifichem2021), Symposium #400 (Quantum Computing/Information Processing and Molecular Quantum Technology), 17 December, 2021 (Online).

  14. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Calculations of an exchange coupling parameter J on quantum computers without computing total energies of high-spin and low-spin states. The 14th Russian–Japanese International Workshop on Open Shell Compounds and Molecular Spin Devices, Abstract book p. 80, 20 August, 2021 (Online).

  15. K. Sugisaki, Quantum chemical calculation and quantum phase estimation. Summer School on Quantum Information and Quantum Technology 2021 (QIQT-2021), 3 July, 2021 (Kolkata & Online).

  16. K. Sugisaki, Quantum algorithms for the quantum chemical calculations of open shell molecules. Seminar at Department of Chemistry, Sungkyunkwan University, Korea, 20 May, 2021 (Online).

  17. K. Sugisaki, Toward spin symmetry-adapted quantum chemical calculations on quantum computers. Fundamental Sciences & Quantum Technologies using Atomic Systems (FSQT 2020), 30 September, 2020 (Online).

  18. K. Sugisaki, S. Nakazawa, K. Toyota, K. Sato, D. Shiomi, T. Takui, Toward quantum chemical calculations of open shell molecules on quantum computers. ACS Spring 2020 National Meeting & Expo in Philadelphia, COMP81, Presentation via SciMeetings, 26 March, 2020. (DOI: 10.1021/scimeetings.0c00613)

  19. K. Sugisaki, S. Nakazawa, K. Toyota, K. Sato, D. Shiomi, T. Takui, Quantum simulations with the electron spin operators and applications to the determination of spin quantum numbers of wave functions. The 13th Japanese–Russian Workshop on Open Shell Compounds and Molecular Spin Devices, Abstract book p. 34 (2PM14), 12 November, 2019 (Hyogo, Japan).

  20. K. Sugisaki, Quantum Chemistry of Open Shell Molecules on Quantum Computers. Workshop on Selected Topics in Quantum Computation and Quantum Information, 28 October, 2019 (Tokyo, Japan).

  21. K. Sugisaki, S. Nakazawa, K. Toyota, K. Sato, D. Shiomi, T. Takui, Quantum chemical calculations on quantum computers: Determination of the spin quantum number S of arbitrary wave functions on quantum computers. The 6th Awaji International Workshop on Electron Spin Science & Technology: Biological and Materials Science Oriented Applications (6th AWEST2019), Abstract book p. 35 (2PM-19), 17 June, 2019 (Hyogo, Japan).

  22. K. Sugisaki, Studies of spin properties of open shell molecules on quantum computers. The 6th OCU International Workshop on Quantum Chemistry/Quantum Chemical Calculations on Quantum Computers: Quantum Algorithm 2019, 28 March, 2019 (Osaka, Japan).

  23. K. Sugisaki, Quantum chemical calculations on quantum computers —Applications to open shell electronic structures—. Workshop on Recent Trends in Electronic Structure of Atoms and Molecules (Room H119 in Main Bld., Tokyo Institute of Technology), 11 January, 2019 (Tokyo, Japan). 

  24. K. Sugisaki, Quantum chemical calculations of open shell systems on quantum computers. Perspectives of Quantum Computing in Kyoto, 29 November, 2018 (Kyoto, Japan).

  25. K. Sugisaki, Toward quantum chemical calculations of open shell systems on quantum computers. The 5th OCU International Workshop on QC/QCC-on-QCs: Quantum Algorithm 2018, 1A-2, 29 March, 2018 (Osaka, Japan). 

  26. K. Sugisaki, S. Yamamoto, S. Nakazawa, K. Toyota, K. Sato, D. Shiomi, T. Takui, Quantum chemical calculations of open shell molecules on quantum computers: Implementation of quantum circuits for preparing spin symmetry-adapted wave functions. The 5th Awaji International Workshop on Electron Spin Science & Technology: Biological and Materials Science Oriented Applications (5th AWEST2017), Abstract book p. 34 (3AM-8), 20 June, 2017 (Hyogo, Japan).

  27. K. Sugisaki, S. Yamamoto, S. Nakazawa, K. Toyota, K. Sato, D. Shiomi, T. Takui, Quantum chemical calculations of open shell molecules on quantum computers. The 4th OCU International Workshop on the QC/QCC-on-QCs: Quantum Algorithm 2017, 29 March, 2017 (Osaka, Japan).

  28. K. Sugisaki, S. Yamamoto, K. Toyota, K. Sato, D. Shiomi, T. Takui, Quantum Chemistry on Quantum Computers: General Survey and CSF-based Quantum Full-CI. The 3rd OCU International Seminar on the QC/QCC-on-QCs, 29 March, 2016 (Osaka, Japan).

  29. K. Sugisaki, R. Hisamoto, K. Toyota, K. Sato, D. Shiomi, T. Takui, 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, Abstract book p. 38 (3PM-6), 10 November, 2015 (Hyogo, Japan).

  30. K. Sugisaki, S. Yamamoto, K. Toyota, K. Sato, D. Shiomi, T. Takui, Quantum Chemistry on Quantum Computers: What Can We Do? The Jan. 2015 International Seminar on Quantum Chemistry on Quantum Computers, 8 January, 2015 (Osaka, Japan).

  31. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, On the quasi-restricted DFT calculations of the spin–orbit term of zero-field splitting tensors. The 8th Russian–Japanese International Workshop on Open Shell Compounds and Molecular Spin Devices, Abstract book p. 30 (4AM-2), 2 October, 2014 (Kazan, Russia).

  32. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, M. Kitagawa, T. Takui, On the Quasi-Restricted Orbital Approach to the DFT-Based Calculations of the Spin–Orbit Term of Zero-Field Splitting Tensors. The 2nd Awaji International Workshop on Electron Spin Science & Technology: Biological and Materials Science Oriented Applications (2nd AWEST 2014), Abstract book p. 39 (3PM-4), 17 June, 2014 (Hyogo, Japan).

  33. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, M. Kitagawa, T. Takui, A High-Level ab initio MO Study on the Zero-Field Splitting Tensors of Halogen-Substituted Arylnitrenes. The 7th Japanese–Russian International Workshop on Open Shell Compounds and Molecular Spin Devices, Abstract book p. 6 (2AM-4), 18 November, 2013 (Hyogo, Japan).

  34. K, Sugisaki, K. Toyota, K. Sato, D. Shiomi, M. Kitagawa, T. Takui, 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, Abstract book p. 61 (2B-7), 15 November, 2011 (Hyogo, Japan).

Contributed Oral Presentations @ International Conferences

  1. K. Sugisaki, Development of quantum phase difference estimation algorithm for the direct calculation of energy gaps on a quantum computer. ACS Spring 2024, 21 March, 2024 (New Orleans, USA).

  2. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Development of a quantum algorithm for the direct calculation of the Heisenberg exchange coupling parameter J. Joint Conference of ISMAR-APNMR-NMRSJ-SEST 2021, Abstract book p. 315 (PS51-4), 26 August, 2021 (Online).

  3. K. Sugisaki, S. Yamamoto, S. Nakazawa, K. Toyota, K. Sato, D. Shiomi, T. Takui, Quantum chemical calculations of open shell molecules on quantum computers: Efficient construction methods of the open shell wave functions. The 3rd joint conference of the Asia-Pacific EPR/ESR Society and The International EPR(ESR) Society (APES-IES2018), Abstract book p. 50 (OR1), 25 September, 2018 (Brisbane, Australia).

  4. K. Sugisaki, S. Nakazawa, K. Toyota, K. Sato, D. Shiomi, T. Takui, Quantum chemical calculations of open shell molecules on quantum computers: Efficient preparation methods of initial guess wave functions. The 12th Russian–Japanese Workshop on Open Shell Compounds and Molecular Spin Devices, 17 September, 2018 (Astrakhan, Russia). 

  5. K. Sugisaki, K. Horie, K. Toyota, K. Sato, D. Shiomi, E. Tretyakov, T. Takui, Electronic structures of ferrocenium ions with 1,3-diazetidine-2,4-diimine bridge: A theoretical study. III International Conference Spin Physics, Spin Chemistry and Spin Technology (SPCT-2018), 11 September, 2018 (Novosibirsk, Russia).

  6. K. Sugisaki, S. Yamamoto, S. Nakazawa, K. Toyota, K. Sato, D. Shiomi, T. Takui, Implementation of quantum algorithms for quantum chemical calculations on quantum computers: Full-CI for open shell molecules. The 7th Japan–Czech–Slovakia International Symposium on Theoretical Chemistry, OC24, 22 May, 2018 (Prague, Czech Republic).

  7. K. Sugisaki, S. Yamamoto, S. Nakazawa, K. Toyota, K. Sato, D. Shiomi, T. Takui, Implementation of quantum algorithms for constructing the wave functions of open shell molecules. The 2nd Scientific School and Conference "Design of Magnetoactive Compounds" (MolMag2017), 23 August, 2017 (Irkutsk, Russia).

  8. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, 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 September, 2016 (Novosibirsk, Russia).

  9. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, 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, T-38, 7 April, 2016 (Colchester, UK).

  10. K. Sugisaki, Molecular electron spin based quantum computations. TSRC Workshop "Novel Computing Approaches to Quantum Chemistry", 12 August, 2015 (Telluride CO, USA).

  11. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, S. Suzuki, K. Okada, M. Kitagawa, T. Takui, Spin–orbit coupling in triplet-state bis(nitroxide) biradicals: A theoretical study on their zero-field splitting tensors. The 8th Asia-Pacific EPR/ESR Symposium (APES2012), OL-09, 14 October, 2012 (Beijing, China).

  12. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, M. Kitagawa, T. Takui, 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 September, 2012 (Rostov-on-Don, Russia).

  13. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, M. Kitagawa, T. Takui, Theoretical study of the zero-field splitting tensors of quinonoid dinitrenes: Origin of the extraordinary large |D| values. The 2nd International Symposium on Electron Spin Science (ISESS2012), O8, 23 July, 2012 (Miyagi, Japan).

  14. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, M. Kitagawa, T. Takui, Zero-field splitting tensors of arylnitrenes: A theoretical study. The 7th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII), 3 September, 2011 (Tokyo, Japan). 

  15. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, P. M. Lahti, M. Kitagawa, T. Takui, Zero-Field Splitting Tensors of the Spin-Quartet State of Nitrene–Radical Linkages as Studied by Quantum Chemical Calculations. The 7th Asia-Pacific EPR/ESR Symposium (APES2010), OL-14, 12 October, 2010 (Jeju, Korea).

  16. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, P. M. Lahti, T. Takui, 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 September, 2010 (Nizhny Novgorod, Russia).

  17. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, 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 November, 2009 (Hyogo, Japan).

  18. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, An ab initio Approach to Spin–Spin Contributions to the Zero-Field Splitting Tensors of Organic Molecules: Calculations of Various Types of Triplet Diradicals. The 6th Asia-Pacific EPR/ESR Symposium (APES2008), Abstract book p 66, 17 July, 2008 (Cairns, Australia).

  19. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Ab initio Calculations of Spin-Spin Contributions to the Zero-Field Splitting Tensors of Organic Molecules. A Joint Conference of the International Symposium on Electron Spin Science and the 46th Annual Meeting of the Society of Electron Spin Science and Technology (ISESS-SEST2007), 1B13, 6 November, 2007 (Shizuoka, Japan).

  20. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Electronic Structures of High-Spin Organic Molecules in their Ground and Excited States: An ab initio MO Study. The 4th Asia-Pacific EPR/ESR Symposium (APES2004), Abstract book p 36 (OR-04), 22 November, 2004 (Bangalore, India).

Poster Presentations @ International Conferences

  1. K. Sugisaki, Quantum phase difference estimation: a quantum algorithm for the direct calculation of enegy differences and application to singlet–triplet energy gap. Spin Chemistry Meeting 2024, 17 September, 2024 (Hyogo, Japan).

  2. K. Sugisaki, Direct calculation of molecular excitation energies using a quantum phase difference estimation algorithm. AQIS2024, Number 21, 27 August, 2024 (Hokkaido, Japan). 

  3. K. Sugisaki, V. S. Prasannaa, S. Ohshima, T. Katagiri, Y. Mochizuki, B. K. Sahoo, B. P. Das, Bayesian quantum phase difference estimation simulations for the direct calculation of fine structure splitting. Quantum Information Processing 2024 (QIP2024), Number 603, 16 January, 2024 (Taipei, Taiwan). 

  4. K. Sugisaki, S. Nakazawa, K. Toyota, K. Sato, D. Shiomi, T. Takui, Multi-configurational quantum chemistry on quantum computers. ACS Spring 2020 National Meeting & Expo in Philadelphia, PHYS 413, Presentation via SciMeetings, 21 March, 2020. (DOI: 10.1021/scimeetings.0c00644)

  5. K. Sugisaki, S. Nakazawa, K. Toyota, K. Sato, D. Shiomi, T. Takui, Quantum chemistry of open shell molecules on quantum computers: Development of the quantum algorithm for the determination of spin quantum number of arbitrary wave functions. The 23rd Annual Conference on Quantum Information Processing (QIP2020), Number 189, 7 January, 2020 (Shenzhen, China).

  6. K. Sugisaki, N. M. Bonanno, P. K. Poddutoori, A. J. Lough, M. T. Lemaire, K. Sato, T. Takui, Multicenter long bonds in π-conjugated radical dimers as studied by quantum chemical calculations. The 11th Japanese–Russian Workshop on Open Shell Compounds and Molecular Spin Devices, Abstract book p. 72 (P-14), 13 November, 2017 (Hyogo, Japan).

  7. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, The natural orbital based Pederson–Khanna (NOB-PK) method for the DFT-based zero-field splitting tensor calculations of transition metal complexes. The 15th International Conference on Molecule-Based Magnets (ICMM2016), 6P105, 6 September, 2016 (Miyagi, Japan).

  8. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Spin–orbit coupling in multinuclear transition metal complexes: DFT calculations of their zero-field splitting tensors. The 4th Awaji International Workshop on Electron Spin Science & Technology: Biological and Materials Science Oriented Applications (4th AWEST2016), P-22, 20 June, 2016 (Hyogo, Japan).

  9. K. Sugisaki, R. Hisamoto, K. Toyota, K. Sato, D. Shiomi, T. Takui, The natural orbital-based Pederson–Khanna (NOB-PK) calculations of the spin–orbit term of zero-field splitting tensors. The 3rd Awaji International Workshop on Electron Spin Science & Technology: Biological and Materials Science Oriented Applications (3rd AWEST2015), P-23, 15 June, 2015 (Hyogo, Japan).

  10. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, M. Kitagawa, T. Takui, DFT-based calculations of the spin–orbit term in zero-field splitting tensors: The corrected QRO method. The Joint Conference of APES2014, IES and SEST2014 (APES-IES-SEST2014), P-106, 14 November, 2014 (Nara, Japan).

  11. K. Sugisaki, S. Yamamoto, K. Toyota, K. Sato, D. Shiomi, T. Takui, Quantum chemical calculations on quantum computers without Jordan–Wigner transformation. Physics of Quantum Information Processing (Satellite workshop of AQIS 2014), P-14, 25 August, 2014 (Osaka, Japan).

  12. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, M. Kitagawa, T. Takui, Heavy atom effects on the zero-field splitting tensors of organic high-spin nitrenes: A theoretical study. The 14th International Conference on Molecule-Based Magnets (ICMM-2014), P-764, 7 July 2014 (Saint Petersburg, Russia).

  13. K. Sugisaki, S. Yamamoto, K. Toyota, K. Sato, D. Shiomi, M. Kitagawa, T. Takui, Towards quantum chemistry by quantum computing from the quantum chemist's side. FIRST International Symposium on Topological Quantum Technology, P-90, 29 January, 2014 (Tokyo, Japan).

  14. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, M. Kitagawa, T. Takui, 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. The 5th Japan–Czech–Slovakia International Symposium on Theoretical Chemistry, PIa-20, 3 December, 2013 (Nara, Japan)., An invited poster.

  15. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, M. Kitagawa, T. Takui, 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. The 5th Japan–Czech–Slovakia International Symposium on Theoretical Chemistry, PIa-21, 3 December, 2013 (Nara, Japan)., An invited poster.

  16. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, M. Kitagawa, T. Takui, 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 AWEST2013), P-23, 17 June, 2013 (Hyogo, Japan).

  17. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, M. Kitagawa, T. Takui, Zero-field splitting tensors of quinonoid dinitrenes as studied by the ab initio molecular orbital theory. The 8th Asia-Pacific EPR/ESR Symposium (APES2012), 13 October, 2012 (Beijing, China).

  18. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, S. Suzuki, K. Okada, M. Kitagawa, T. Takui, Zero-field splitting tensors of nitroxide-based biradicals: A theoretical study. The 7th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII), 3 September, 2011 (Tokyo, Japan).

  19. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, K. Okada, M. Kitagawa, T. Takui, Zero-field splitting tensors of bis(iminonitroxide) biradical as a stable molecular spin component: A theoretical study. The 6th International School and Conference on Spintronics and Quantum Information Technology (SPINTECH-6), FP-59, 5 August, 2011.

  20. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Ab initio CASSCF/MRMP2 studies on the photochemical reaction pathways of quintet ground-state phenylene-1,3-dinitrene.  International Chemical Congress of Pacific Basin Societies 2010 (Pacifichem2010), ORGN(#1), 17, December, 2010 (Hawaii, USA).

  21. K, Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, A hybrid CASSCF/MRMP2 study on the spin–orbit contributions to zero-field splitting tensors. International Chemical Congress of Pacific Basin Societies 2010 (Pacifichem2010), PHYS(#10), 18, December, 2010 (Hawaii, USA).

  22. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, M. Kitagawa, T. Takui, A Hybrid CASSCF/MRMP2 and DFT Studies on the Zero-Field Splitting Tensors of Triplet Arylnitrenes. PO-22, The 7th Asia-Pacific EPR/ESR Symposium (APES2010), 12 October, 2010 (Jeju, Korea).

  23. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Quantum chemical calculations of spin–orbit contributions to zero-field splitting tensors in organic open shell entities as molecular spin-qubits. 2010 International Symposium on Physics of Quantum Technology (ISPQT 2010), 8TH-25, 8 April, 2010 (Tokyo, Japan).

  24. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Ab initio Calculations of Spin-Orbit Contributions to Zero-Field Splitting Tensors. The 13th Osaka City University International Symposium on Topological Supramolecules, P-27, 3 December, 2008 (Osaka, Japan).

  25. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Ab initio Calculations of the Zero-Field Splitting Tensors of Organic Open-Shell Molecules. The 8th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2008), PP355, 16 September, 2008 (Sydney, Australia).

  26. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, An ab initio Approach to Spin–Orbit Contributions to the Zero-Field Splitting Tensors of Organic Molecules: Calculations of Various Types of Triplet Diradicals. The 6th Asia-Pacific EPR/ESR Symposium (APES2008), P-44, 17 July, 2008 (Cairns, Australia).

  27. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, 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 December, 2007 (Kyoto, Japan).

  28. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Ab initio Calculations of Zero-Field Splitting Tensors of Organic Molecules in their Excited High-Spin States. The 11th Osaka City University International Conference, P-011, 3 August, 2007 (Osaka, Japan).

  29. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Why do the UV/Vis Spectra of Photo Irradiated Oligoazides Show Long Wavelength Absorption Bands? International Workshop of Molecular Function in Kansai (The 9th Osaka City University COE Conference), Abstract book pp 67 (P43), 13 November, 2006 (Osaka, Japan).

  30. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, The First Theoretical Assignment of a UV–vis Absorption Spectrum of Quintet Ground-State Dinitrene. Materials-Oriented Quantum Chemistry (MOQC, XII-ICQC2006 Satellite Symposium), Abstract book pp 96 (P32), 28 May, 2006 (Osaka, Japan).

  31. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, The First Theoretical Assignments of a UV–vis Spectrum of Quintet Ground-State 2-Methylphenylene-1,3-dinitrene. The XIIth International Congress of Quantum Chemistry (ICQC2006), A186, 22 May, 2006 (Kyoto, Japan).

  32. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Theoretical analysis of substituent effects on the electronic excited states of triplet phenylnitrene. International Chemical Congress of Pacific Basin Societies 2005 (Pacifichem2005), MATR1132, 19 December, 2005 (Hawaii, USA).

  33. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Electronic excited states of high-spin nitrenes: an ab initio MO study. International Chemical Congress of Pacific Basin Societies 2005 (Pacifichem2005), ORGN1185, 18 December, 2005 (Hawaii, USA).

  34. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Substituent Effects on the Electronic Excited States of Triplet Phenylnitrene: An ab initio MO Study. The 7th Osaka City University International Conference, P13, 23 July, 2005 (Osaka, Japan).

  35. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Theoretical Analysis for Electronic Ground and Excited States of Quintet Dinitrene and Triplet Mononitrene. The 5th Osaka City University International Symposium on Molecular Science, P24, 21 October, 2004 (Osaka, Japan).

  36. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Ab initio MO Calculations on the Electronic Ground and Excited States of High-Spin Nitrenes. The 9th International Conference on Molecule-based Magnets (​ICMM 2004), Abstract book pp 115 (PA-019), 5 October, 2004 (Ibaraki, Japan).

  37. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Electronic Structures of Halogen-Substituted High-Spin/Low-Spin Alkylcarbenes as Studied by ab initio Quantum Chemical Calculations. International Conference on the Science and Technology of Synthetic Metals (ICSM 2004), Abstract book pp 126, 29 June, 2004 (Wollongong, Australia).

  38. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Theoretical Analysis for Electronic States from Halogen-Substituted Alkylcarbenes by ab initio MO Approach. The Third Osaka City University International Symposium on Molecular Science, 23 January 2004 (Osaka, Japan).

  39. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Ab initio and DFT Calculations for Molecular Geometries and Electronic Structures of Halogen-Substituted Alkylcarbenes. The First Symposium of Fukui Institute for Fundamental Chemistry, Kyoto University, P-15, 19 November, 2003 (Kyoto, Japan).

  40. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Theoretical Analysis for Electronic States from Halogen-Substituted Alkylcarbenes by ab initio MO Approach. Osaka City University International Workshop on Molecular Science, P-31, 6 November, 2003 (Osaka, Japan)., Best poster award.

  41. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, SAC-CI Theoretical Analysis for Electronic Excited States from Triplet Ground-State Carbenes. The First International Conference on Molecular Science, Abstract book pp 58 (P-40), 2 August, 2003 (Osaka, Japan).

  42. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Theoretical Analysis for Electronic Absorption Spectra of High-Spin Organic Molecules by ab initio MO Calculations. The XXIst International Conference on Photochemistry (ICP21), Abstract book pp 752 (5P-210), 30 July, 2003 (Nara, Japan).

Presentations @ Domestic Conferences

Invited talks, seminar talks: 24

Contributed oral presentations: 59

Poster presentations: 16

For details, please visit here. 

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