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
14-
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
258Professional 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