Department of Materials and Life Sciences
Profile Information
- Affiliation
- Professor, Faculty of Science and Technology, Department of Materials and Life Sciences, Sophia University
- Degree
- 博士（理学）(慶應義塾大学)
- Contact information
- shinkoh.nanbu
sophia.ac.jp - Other name(s) (e.g. nickname)
- Shinkoh NANBU
- Researcher number
- 00249955
- 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
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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
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Apr, 1990 - Jun, 1992
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Apr, 1988 - Mar, 1990
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Apr, 1984 - Mar, 1988
Awards
2Papers
134-
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
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RSC Advances, 11 36644-36650, Nov, 2021 Peer-reviewed
Misc.
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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-reviewedInvitedIt is now confirmed that the Zhu-Nakamura (ZN) theory of nonadiabatic transition is useful to investigate various nonadiabatic chemical dynamics. The theory, being one-dimensional, presents a whole set of analytical formulas that enables us to treat the dynamics efficiently. It is also quite significant that classically forbidden transitions can be dealt with analytically. The theory can be combined with the trajectory surface hopping (TSH) method (ZN-TSH) and is demonstrated to be useful to clarify the dynamics of not only simple tri-atomic reactions but also large chemical systems. The whole set of analytical formulas directly applicable to practical systems is summarised and the applications to polyatomic systems are illustrated. Examples of polyatomic molecules are H2SO4, NH3, indolylmaleimide, cyclohexadiene (CHD), and retinal. The Fortran code for the whole set of ZN formulas is provided in Appendix for the convenience of a reader who is interested in using them. The ZN-TSH method can be combined with the QM/MM method to clarify reaction dynamics in the surrounding environment. This is named as ZN-QM/MM-TSH. The particle-mesh Ewald (PME) method can also be combined with ZN-TSH to clarify reaction dynamics in solutions. This is named as ZN-PME-TSH. Formulations of these methods are presented together with practical applications. Examples treated by ZN-QM/MMTSH are photoisomerization dynamics of retinal chromophore embedded in the protein environment. The differences in the isomerization mechanisms between rhodopsin and isorhodopsin are made clear. The faster and more efficient isomerization of rhodopsin compared to isorhodopsin is nicely reproduced. Examples of reactions in solutions are photoisomerizations of retinal and CHD. The experimentally observed long life time of the excited state of retinal is reproduced and is found to be due to the long-range solvation effect. The solvent dependent branching ratios of CHD: hexatriene (HT) are clarified for the ethanol and hexane solvents by the ZN-PME-TSH method. Both ZN-QM/MM-TSH and ZN-PME-TSH are thus demonstrated to be promising methods to deal with a wide range of nonadiabatic dynamics in large chemical and biological systems.
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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 authorA variety of chemical phenomena are governed by non-adiabatic transitions at conical intersections of potential energy surfaces, if not directly, but indirectly in the midst of the processes. In other words, the non-adiabatic transition makes one of the most significant key mechanisms in chemical dynamics. Since the basic analytical theory is now available to treat the transitions, it is possible to comprehend the dynamics of realistic chemical and biological systems with the effects of transitions taken into account properly. Another important quantum mechanical effect of tunneling can also be taken into account. Furthermore, it becomes feasible to control chemical dynamics by controlling the non-adiabatic transitions at conical intersections, and also to develop new molecular functions by using peculiar properties of non-adiabatic transitions. These may be realized, if we apply appropriately designed laser fields. This perspective review article explains the above mentioned ideas based on the authors' recent activities. The non-adiabatic chemical dynamics is expected to open a new dimension of chemistry.
Books and Other Publications
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World Scientific Publishing, Jun, 2025 (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
233-
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
Professional Memberships
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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
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科学研究費助成事業 基盤研究(C), 日本学術振興会, 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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Apr, 2018 - Mar, 2021
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Grants-in-Aid for Scientific Research, Japan Society for the Promotion of Science, Apr, 2018 - Mar, 2021