Profile Information
- Affiliation
- Professor, Faculty of Science and Technology, Department of Materials and Life Sciences, Sophia University
- Degree
- 博士(理学)(Apr, 1994, 慶應義塾大学)
- Contact information
- shinkoh.nanbu
sophia.ac.jp - Other name(s) (e.g. nickname)
- Shinkoh NANBU
- Researcher number
- 00249955
- ORCID ID
https://orcid.org/0000-0002-8502-3193- J-GLOBAL ID
- 200901062366264730
- researchmap Member ID
- 1000144738
April,1988-March,1994
Doctoral research in Keio University; the research title is “Theoretical studies of the potential energy surfaces for the excited statea and the reaction dynamics.” Prof. Suehiro IWATA is a supervisor for the thesis.
April,1994-March,1997
The idea of molecular switching was proposed with Prof. Hiroki NAKAMURA in IMS and Prof. F. O. Goodman in Waterloo university. The titile of the correspoinding paper is “Molecular switching in one-dimensional finite periodic nonadiabatic tunneling potential systems.”
September,1995-March,2002
The highly vibrational states were theoretically explored with Prof. Mutsumi AOYAGI in Kyushu university.
June,1999-December,1999
The reaction dynamics, especially the idea of transition wavepacket method was developed in Argonne national laboratory. The host professors are Prof. Stephen K. GRAY and Albert F. WAGNER.
April,1994-present
My research concerns mostly the development and application of methods to determine and analyze quantum mechanics of chemical reactions. One of my recent interests related to the quantum phenomena is non-adiabatic transition which could occur in various fields, such as chemistry, physics, biology, and economy. I am also interested in high performance computing (HPC), because I believe that the HPC would provide us “break-through” on our new science.
2015-2016 Chemistry division director in Graduate School of Science and Technology
2012-2013 A member of Educational affairs committee
2010-2012 Chemistry division director in Graduate School of Science and Technology
2012 Promotion committee in Faculty of Science and Technology
2012- Research member in Graduate School of Global Environmental Studies
My research concerns mostly the development and application of methods to determine and analyze quantum mechanics of chemical reactions. One of my recent interests related to the quantum phenomena is non-adiabatic transition which could occur in various fields, such as chemistry, physics, biology, and economy. I am also interested in high performance computing (HPC), because I believe that the HPC would provide us “break-through” on our new science. My actual research project is as follows;
(i) Quantum and semi-classical wavepacket dynamics – photo-dissociation process and reactive scattering,
(ii) Molecular switching – a new proposal of hydrogen encapsulation with an aggressive use of non-adiabatic phenomena,
(iii) Rigorous theoretical calculation for ro-vibrational motions of tri-atomic systems – including Coriolis coulping and Renner-Teller coupling,
(iv) Theoretical determination of isotopic fractionation constants, and so on.
(Subject of research)
Photo-chemical reaction in condensed phase
Research Areas
3Research History
4-
Oct, 2011 - Mar, 2012
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Apr, 2005 - Mar, 2009
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Jul, 1992 - Mar, 2005
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Apr, 1991 - Jun, 1992
Education
3-
Apr, 1990 - Jun, 1992
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Apr, 1988 - Mar, 1990
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Apr, 1984 - Mar, 1988
Awards
2Papers
140-
Physical Chemistry Chemical Physics, 2025 Peer-reviewed
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Physical Chemistry Chemical Physics, Jan, 2025 Peer-reviewedCorresponding author
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ACS Earth and Space Chemistry, Mar 25, 2024 Peer-reviewed<p id="p1">High-resolution and high-precision spectrum data presents a challengingmeasurement. We report newly measured ultraviolet absorptioncross-sections of 32SO2, 33SO2, 34SO2, and 36SO2 for the - band over thewavelength range 240 to 320 nm at a resolution of 0.4 cm−1. Theresolution is improved by 20 times compared to a previous study(Danielache et al., 2012). A least absolute deviation linear regressionmethod was applied to calculate the cross-sections and spectral errorsfrom a set of measurements recorded at a wide range of pressure toensure optimal signal-to-noise ratio at all wavelengths. Based on thisanalysis, error bars on the measured cross-sections ranged between 3 and10%. The overall features of measured cross-sections, such as peakpositions of isotopologues, are consistent with previous studies. Weprovide improved spectral data for studying sulfur mass-independentfraction (S-MIF) signatures in SO2 photoexcitation. Our spectralmeasurements predict that SO2 photoexcitation produces 33E = −0.8±0.2‰and 36E = −4.0±0.4‰, whose magnitudes are smaller than those reported byDanielache et al. (2012).</p>
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Chemical Physics Letters, 838 141088-141088, Mar, 2024 Peer-reviewedCorresponding author
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ACS Earth and Space Chemistry, 7(12) 2374-2381, Dec 11, 2023 Peer-reviewedCorresponding author
Misc.
9-
応用物理学会春季学術講演会講演予稿集(CD-ROM), 67th, 2020
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INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 36(2) 229-285, 2017 Peer-reviewedInvitedCorresponding author
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Proceedings of the Symposium on Chemoinformatics, 2016 P10, 2016Real-time propagation (RT) of time-dependent theories, such as time-dependent Hartree-Fock (TDHF) method and time-dependent density functional theory (TDDFT), have been applied to theoretically describing electron dynamics. However, RT calculations are computationally demanding, because of evaluation of time-evolution operator by conventional numerical integration such as the Runge-Kutta method. In this study, we developed the three-term recurrence-relation (3TRR) method as an efficient time-evolution method for electron dynamics, being inspired by the real-wave-packet method for nuclear wave packet dynamics with time-dependent Schr&ouml;dinger equation. The basic formula of this approach was derived by introducing a transformation of the operator using the arcsine function. Since this operator transformation causes transformation of time, we derived the relation between original and transformed time. We applied this 3TRR method to equation of motion for density matrix in RT-THDF/TDDFT. 3TRR method achieved about four times faster RT-TDHF calculation than conventional fourth-order Runge-Kutta method.
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CHEMICAL SCIENCE, 1(6) 663-674, 2010 Peer-reviewedInvitedLead authorCorresponding author
Books and Other Publications
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World Scientific Publishing, Dec, 2026 (ISBN: 9789811266348)
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Chaoyuan Zhu (ed), Jenny Stanford Publishing, Routledge Taylor & Francis Group, Jan, 2023 (ISBN: 9789814968423)
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International Reviews in Physical Chemistry, Taylor & Francis, Mar 9, 2017 Refereed
Presentations
258-
39th Symposium on Chemical Kinetics and Dynamics, Jun 12, 2024
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39th Symposium on Chemical Kinetics and Dynamics, Jun 12, 2024
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39th Symposium on Chemical Kinetics and Dynamics, Jun 12, 2024
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39th Symposium on Chemical Kinetics and Dynamics, Jun 12, 2024
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hemistry and Physics at Low Temperatures (CPLT) 2024, Jun 7, 2024
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Chemistry and Physics at Low Temperatures (CPLT) 2024, Jun 7, 2024
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The 17th Annual Meeting of Japan Society for Molecular Science, Sep 15, 2023
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38th Symposium on Chemical Kinetics and Dynamics, Jun 8, 2023
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38th Symposium on Chemical Kinetics and Dynamics, Jun 7, 2023
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International Conference on Theoretical and High-Performance Computational Chemistry, Guiyang, P.R. China Invited
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nternational Conference on Theoretical and High-Performance Computational Chemistry, Guiyang, P.R. China
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International Conference on Theoretical and High-Performance Computational Chemistry, Guiyang, P.R. China Invited
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International Conference on Theoretical and High-Performance Computational Chemistry, Guiyang, P.R. China Invited
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Calculation of quantum exact UV absorption cross-sections for interstellar and atmospheric chemistryXV International workshop on quantum reactive scattering (QRS2019 Workshop), Saitama Univ., Saitama, Japan Invited
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XV International workshop on quantum reactive scattering (QRS2019 Workshop) Saitama Univ., Saitama, Japan
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XV International workshop on quantum reactive scattering (QRS2019 Workshop), Saitama Univ., Saitama, Japan
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BIT’s 1st Annual Conference of Quantum World-2017, Oct 16, 2017, College Of Information Engineering, Shanghai Maritime University, China InvitedThe aim of CQW-2017 is to explore frontier topics in the field of quantum science research, covering hot topics on Quantum Physics and Mechanics, Quantum Chemistry, Quantum Biology and Medicine, Quantum Information Science, Smart Quantum Materials, and Quantum Engineering and Industry. Under the theme “From E=MC2 to Quantum Industry”, we will invite Nobel Laureates, and 200+ leading scientists along with many students and postdocs, and together we will brainstorm a range of cutting-edge discussions related to the broad scientific discipline of quantum science.
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Twenty-Second International Workshop on Quantum Systems in Chemistry, Physics and Biology (QSCP-XXII), Oct 16, 2017, Professor Samantha Jenkins, Director of Theoretical and Computational Chemistry(Hunan, China) and so on. InvitedThis workshop, like the previous QSCP meetings, will bring together chemists and physicists interested in quantum systems in molecular, nano and material sciences. Quantum biochemists and biophysicists are also welcome. Emphasis will be on relativistic quantum theory, many-body methodology, innovative conceptualization, computational realization, and novel applications.
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XXII International Workshop on Quantum Systems in Chemistry, Physics and Biology, Oct 16, 2017, Professor Samantha Jenkins, Director of Theoretical and Computational Chemistry(Hunan, China) and so on.This workshop, like the previous QSCP meetings, will bring together chemists and physicists interested in quantum systems in molecular, nano and material sciences. Quantum biochemists and biophysicists are also welcome. Emphasis will be on relativistic quantum theory, many-body methodology, innovative conceptualization, computational realization, and novel applications.
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第42回原子衝突学会, Sep 8, 2017, 原子衝突学会 Invited原子衝突学会では,一年に一回,学術講演会を開催しています。講演会は,原子分子物理,天文・宇宙物理,放射線化学,放射線物理, レーザー,放射光,量子エレクトロニクス,固体内原子衝突,分子ビーム,化学反応論,原子核物理との境界領域,陽電子・エキゾチック原子分子,プラズマ, 超音波・衝撃波,放電,生物・医化学応用など様々な分野における広い意味での原子衝突現象(電子,原子,分子,光が関与する相互作用)をテーマに,依頼講演(口頭)および一般講演(ポスター発表)が行われ,活発な討論が行われます。
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International Symposium on “Diversity of Chemical Reaction Dynamics”, Jul 14, 2017 Invited
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The 8th International Symposium on Isotopomers, Oct 5, 2016 Invited
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The 8th International Symposium on Isotopomers, Oct 4, 2016 Invited
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The 8th International Symposium on Isotopomers, Oct 4, 2016 Invited
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Goldschmidt 2016, Jul 1, 2016, Goldschmidt conference Invited
Professional Memberships
6-
Mar, 2019 - Present
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- Present
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- Present
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- Present
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- Present
Research Projects
34-
Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (C), Japan Society for the Promotion of Science, Apr, 2021 - Mar, 2024
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Grants-in-Aid for Scientific Research, Japan Society for the Promotion of Science, Apr, 2018 - Mar, 2023
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平成 29 年度科学研究費助成事業, 文部科学省, Apr, 2017 - Mar, 2022
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Grants-in-Aid for Scientific Research, Japan Society for the Promotion of Science, Apr, 2018 - Mar, 2021
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Apr, 2018 - Mar, 2021