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TAKAYANAGI Toshiyuki
| Material Science Division | Professor |
| Chemistry |
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■ Paper- Attractive Force-Induced Isotope Effects through Ring-Polymer Molecular Dynamics Simulations for the Barrierless Reaction between HNCO and H3+ Isotopologues: H3+, H2D+, HD2+, and D3+
Tatsuhiro Murakami; Haruki Ota; Shoto Nakagawa; Kunihiro Okada; Masanori Tachikawa; Toshiyuki Takayanagi
The Journal of Physical Chemistry A, Mar. 2025
Scientific journal
DOI：https://doi.org/10.1021/acs.jpca.4c08648
DOI ID：10.1021/acs.jpca.4c08648, ORCID：178765770 - Fermi resonance in the radiative vibrational cooling dynamics of N2O+
S. Harayama; S. Kuma; N. Kimura; K. C. Chartkunchand; M. Baba; T. Murakami; T. Takayanagi; K. Yagi; T. Yamaguchi; Y. Nakano; T. Azuma
Physical Review A, Mar. 2025
Scientific journal
DOI：https://doi.org/10.1103/PhysRevA.111.032803
DOI ID：10.1103/PhysRevA.111.032803, ORCID：179436647 - Investigation of the Gas-Phase N2+ + CH3CN Reaction at Low Temperatures
Kunihiro Okada; Sho Kawasaki; Kazuhiro Sakimoto; Hans A. Schuessler; Tatsuhiro Murakami; Hinami Ueno; Toshiyuki Takayanagi
The Journal of Physical Chemistry A, Jan. 2025
Scientific journal
DOI：https://doi.org/10.1021/acs.jpca.4c07284
DOI ID：10.1021/acs.jpca.4c07284, ORCID：175814871 - Nuclear Quantum Effects in the Ionic Dissociation Dynamics of HCl on the Water Ice Cluster
Tatsuhiro Murakami; Hinami Ueno; Yuya Kikuma; Toshiyuki Takayanagi
Molecules, Jan. 2025
Scientific journal
DOI：https://doi.org/10.3390/molecules30030442
DOI ID：10.3390/molecules30030442, ORCID：176292276 - Temperature effects on the branching dynamics in the model ambimodal (6 + 4)/(4 + 2) intramolecular cycloaddition reaction
Tatsuhiro Murakami; Daiki Hayashi; Yuya Kikuma; Keita Yamaki; Toshiyuki Takayanagi
Journal of Computational Chemistry, Dec. 2024
Scientific journal
DOI：https://doi.org/10.1002/jcc.27484
DOI ID：10.1002/jcc.27484, ORCID：165944380 - Kinetics and Ring-Polymer Molecular Dynamics Studies of the H3+ + HNCO → H2 + HNCOH+/H2NCO+ Branching Reaction on a Developed Full-Dimensional Potential Energy Surface
Tatsuhiro Murakami; Shoto Nakagawa; Haruki Ota; Kunihiro Okada; Toshiyuki Takayanagi
ACS Earth and Space Chemistry, Nov. 2024
Scientific journal
DOI：https://doi.org/10.1021/acsearthspacechem.4c00214
DOI ID：10.1021/acsearthspacechem.4c00214, ORCID：169302165 - Computational study on the bifurcation mechanism in the H2CO− + CH3Cl →CH3CH2O + Cl−/H2CO + CH3 + Cl− reaction: The importance of intramolecular vibrational redistributions
Tatsuhiro Murakami; Naoki Matsumoto; Toshiyuki Takayanagi
Computational and Theoretical Chemistry, Oct. 2024
Scientific journal
DOI：https://doi.org/10.1016/j.comptc.2024.114835
DOI ID：10.1016/j.comptc.2024.114835, ORCID：166331316 - Molecular dynamics simulation study of post‐transition state bifurcation: A case study on the ambimodal transition state of dipolar/Diels–Alder cycloaddition
Tatsuhiro Murakami; Yuya Kikuma; Daiki Hayashi; Shunichi Ibuki; Shoto Nakagawa; Hinami Ueno; Toshiyuki Takayanagi
Journal of Physical Organic Chemistry, Aug. 2024
Scientific journal
DOI：https://doi.org/10.1002/poc.4611
DOI ID：10.1002/poc.4611, ORCID：158921257 - アストロケミストリーの展望 : 理論化学の役割と挑戦—Prospects of Astrochemistry : The Role and Challenges of Theoretical Chemistry—特集 宇宙化学
村上 龍大; 高柳 敏幸
Volume：6, Number：3, First page：88, Last page：93,巻末1p, Jul. 2024
Japanese
ISSN：2758-4496 - Theoretical Study of the Thermal Rate Coefficients of the H3+ + C2H4 Reaction: Dynamics Study on a Full-Dimensional Potential Energy Surface
Tatsuhiro Murakami; Soma Takahashi; Yuya Kikuma; Toshiyuki Takayanagi
Molecules, Jun. 2024
Scientific journal
DOI：https://doi.org/10.3390/molecules29122789
DOI ID：10.3390/molecules29122789, ORCID：161446452 - Computational study of the post-transition state dynamics for the OH + CH3OH reaction probed by photodetachment of the CH3O−(H2O) anion
Tatsuhiro Murakami; Toshiyuki Takayanagi
Physical Chemistry Chemical Physics, Jun. 2024
Scientific journal
DOI：https://doi.org/10.1039/D4CP01466A
DOI ID：10.1039/D4CP01466A, ORCID：162863936 - Possible Roles of Transition Metal Cations in the Formation of Interstellar Benzene via Catalytic Acetylene Cyclotrimerization
Tatsuhiro Murakami; Naoki Matsumoto; Takashi Fujihara; Toshiyuki Takayanagi
Molecules, Nov. 2023
Scientific journal
DOI：https://doi.org/10.3390/molecules28217454
DOI ID：10.3390/molecules28217454, ORCID：146072701 - Machine learning‐assisted study of correlation between post‐transition‐state bifurcation and initial phase information at the ambimodal transition state
Tatsuhiro Murakami; Yuya Kikuma; Shunichi Ibuki; Naoki Matsumoto; Kanon Ogino; Yu Hashimoto; Toshiyuki Takayanagi
Journal of Physical Organic Chemistry, Nov. 2023
Scientific journal
DOI：https://doi.org/10.1002/poc.4561
DOI ID：10.1002/poc.4561, ORCID：140775213 - Molecular dynamics simulations and machine-learning assisted study of the reaction path bifurcation: Application to the intramolecular Diels–Alder cycloaddition between cyclobutadiene and butadiene
Tatsuhiro Murakami; Shunichi Ibuki; Toshiyuki Takayanagi
Computational and Theoretical Chemistry, Sep. 2023
Scientific journal
DOI：https://doi.org/10.1016/j.comptc.2023.114239
DOI ID：10.1016/j.comptc.2023.114239, ORCID：138791512 - Ring‐polymer Molecular Dynamics Simulation for the Adsorption of H2 on Ice Clusters (H2O)n (n=8, 10, and 12)
Tatsuhiro Murakami; Kanon Ogino; Yu Hashimoto; Toshiyuki Takayanagi
ChemPhysChem, May 2023
Scientific journal
DOI：https://doi.org/10.1002/cphc.202200939
DOI ID：10.1002/cphc.202200939, ORCID：129485399 - Dynamics study of the post-transition-state-bifurcation process of the (HCOOH)H+ → CO + H3O+/HCO+ + H2O dissociation: application of machine-learning techniques
Tatsuhiro Murakami; Shunichi Ibuki; Yu Hashimoto; Yuya Kikuma; Toshiyuki Takayanagi
Physical Chemistry Chemical Physics, May 2023
Scientific journal
DOI：https://doi.org/10.1039/D3CP00252G
DOI ID：10.1039/D3CP00252G, ORCID：134808860 - Theoretical Calculations of the Thermal Rate Coefficients for the Interstellar NH3+ + H2 → NH4+ + H Reaction on a New Δ-Machine Learning Potential Energy Surface
Yu Hashimoto; Toshiyuki Takayanagi; Tatsuhiro Murakami
ACS Earth and Space Chemistry, Mar. 2023
Scientific journal
DOI：https://doi.org/10.1021/acsearthspacechem.2c00384
DOI ID：10.1021/acsearthspacechem.2c00384, ORCID：130129960 - The importance of nuclear dynamics in reaction mechanisms of acetylene cyclotrimerization catalyzed by Fe+-compounds
Tatsuhiro Murakami; Naoki Matsumoto; Toshiyuki Takayanagi; Takashi Fujihara
Journal of Organometallic Chemistry, Feb. 2023
Scientific journal
DOI：https://doi.org/10.1016/j.jorganchem.2023.122643
DOI ID：10.1016/j.jorganchem.2023.122643, ORCID：128759306 - Ring-Polymer Molecular Dynamics and Kinetics for the H– + C2H2 → H2 + C2H– Reaction Using the Full-Dimensional Potential Energy Surface
Tatsuhiro Murakami; Ryusei Iida; Yu Hashimoto; Yukinobu Takahashi; Soma Takahashi; Toshiyuki Takayanagi
The Journal of Physical Chemistry A, Dec. 2022
Scientific journal
DOI：https://doi.org/10.1021/acs.jpca.2c05851
DOI ID：10.1021/acs.jpca.2c05851, ORCID：124284658 - Interstellar Benzene Formation Mechanisms via Acetylene Cyclotrimerization Catalyzed by Fe+ Attached to Water Ice Clusters: Quantum Chemistry Calculation Study
Tatsuhiro Murakami; Toshiyuki Takayanagi
Molecules, Nov. 2022
Scientific journal
DOI：https://doi.org/10.3390/molecules27227767
DOI ID：10.3390/molecules27227767, ORCID：122781248 - Nuclear Quantum Effects in H2 Adsorption Dynamics on a Small Water Cluster Studied with Ring-Polymer Molecular Dynamics Simulations
Haruya Suzuki; Takuma Otomo; Kanon Ogino; Yu Hashimoto; Toshiyuki Takayanagi
ACS Earth and Space Chemistry, May 2022
American Chemical Society ({ACS}), Scientific journal
DOI：https://doi.org/10.1021/acsearthspacechem.2c00053
DOI ID：10.1021/acsearthspacechem.2c00053, ORCID：112524320 - Two-state reactivity in the acetylene cyclotrimerization reaction catalyzed by a single atomic transition-metal ion: The case for V+ and Fe+
Toshiyuki Takayanagi
Computational and Theoretical Chemistry, May 2022
Scientific journal
DOI：https://doi.org/10.1016/j.comptc.2022.113682
DOI ID：10.1016/j.comptc.2022.113682, ORCID：109919976 - 分子の振動励起状態を経由した陽電子‐電子対消滅過程の理論計算
高柳 敏幸
Volume：18, Number：18, First page：27, Last page：34, 2022, [Reviewed]
Japanese, Scientific journal
ISSN：2188-0107, CiNii Books ID：AA12734630 - Ring-Polymer Molecular Dynamics Calculations of Thermal Rate Coefficients and Branching Ratios for the Interstellar H3+ + CO → H2 + HCO+/HOC+ Reaction and Its Deuterated Analogue
Kohei Saito; Yu Hashimoto; Toshiyuki Takayanagi
The Journal of Physical Chemistry A, Dec. 2021
American Chemical Society ({ACS}), Scientific journal
DOI：https://doi.org/10.1021/acs.jpca.1c09160
DOI ID：10.1021/acs.jpca.1c09160, ORCID：104899050 - Contribution of vibrational overtone excitations to positron annihilation rates for benzene and naphthalene
Ryusei Iida; Haruya Suzuki; Toshiyuki Takayanagi; Masanori Tachikawa
Physical Review A, Dec. 2021
Scientific journal
DOI：https://doi.org/10.1103/PhysRevA.104.062807
DOI ID：10.1103/PhysRevA.104.062807, ORCID：104745804 - On-the-Fly Ring-Polymer Molecular Dynamics Calculations of the Dissociative Photodetachment Process of the Oxalate Anion
Yukinobu Takahashi; Yu Hashimoto; Kohei Saito; Toshiyuki Takayanagi
Molecules, Nov. 2021
Scientific journal
DOI：https://doi.org/10.3390/molecules26237250
DOI ID：10.3390/molecules26237250, ORCID：104022049 - Theoretical study of the dissociative photodetachment dynamics of the hydrated superoxide anion cluster
Yu Hashimoto; Kohei Saito; Toshiyuki Takayanagi; Hiroto Tachikawa
Physical Chemistry Chemical Physics, Jul. 2021
Royal Society of Chemistry ({RSC}), Scientific journal
DOI：https://doi.org/10.1039/D1CP02379A
DOI ID：10.1039/D1CP02379A, ORCID：97932034 - SN1 reaction mechanisms of tert-butyl chloride in aqueous solution: What can be learned from reaction path search calculations and trajectory calculations for small hydrated clusters?
Takuma Otomo; Haruya Suzuki; Ryusei Iida; Toshiyuki Takayanagi
Computational and Theoretical Chemistry, Volume：1201, First page：113278, Last page：113278, Jul. 2021
Elsevier {BV}, Scientific journal
DOI：https://doi.org/10.1016/j.comptc.2021.113278
DOI ID：10.1016/j.comptc.2021.113278, ORCID：93079669 - Application of Reaction Path Search Calculations to Potential Energy Surface Fits
Toshiyuki Takayanagi
The Journal of Physical Chemistry A, Volume：125, Number：18, First page：3994, Last page：4002, May 2021
American Chemical Society ({ACS}), Scientific journal
DOI：https://doi.org/10.1021/acs.jpca.1c01512
DOI ID：10.1021/acs.jpca.1c01512, ORCID：93064287 - Quantum calculations of the photoelectron spectra of the OH−·NH3 anion: implications for OH + NH3 → H2O + NH2 reaction dynamics
Kohei Saito; Yutaro Sugiura; Takaaki Miyazaki; Yukinobu Takahashi; Toshiyuki Takayanagi
Physical Chemistry Chemical Physics, 2021
Royal Society of Chemistry ({RSC}), Scientific journal
DOI：https://doi.org/10.1039/D0CP06514E
DOI ID：10.1039/D0CP06514E, ORCID：90760614 - Positron binding in chloroethenes: Modeling positron-electron correlation-polarization potentials for molecular calculations
Haruya Suzuki; Takuma Otomo; Ryusei Iida; Yutaro Sugiura; Toshiyuki Takayanagi; Masanori Tachikawa
Physical Review A, Nov. 2020
Scientific journal
DOI：https://doi.org/10.1103/PhysRevA.102.052830
DOI ID：10.1103/PhysRevA.102.052830, ORCID：84118650 - Theoretical Analysis of the Formylmethylene Anion Photoelectron Spectrum: Importance of Wolff Rearrangement Dynamics
Takaaki Miyazaki; Yuya Watabe; Yu Hashimoto; Yukinobu Takahashi; Yutaro Sugiura; Kohei Saito; Toshiyuki Takayanagi
The Journal of Physical Chemistry A, Volume：124, Number：47, First page：9721, Last page：9728, Nov. 2020
American Chemical Society ({ACS}), Scientific journal
DOI：https://doi.org/10.1021/acs.jpca.0c09067
DOI ID：10.1021/acs.jpca.0c09067, ORCID：83550044 - Theoretical calculation of positron annihilation spectrum using positron‐electron correlation‐polarization potential
Yutaro Sugiura; Toshiyuki Takayanagi; Masanori Tachikawa
International Journal of Quantum Chemistry, Nov. 2020
Wiley, Scientific journal
DOI：https://doi.org/10.1002/qua.26376
DOI ID：10.1002/qua.26376, ORCID：77171835 - Cover Image
Kohei Saito; Yuya Watabe; Takaaki Miyazaki; Toshiyuki Takayanagi; Jun‐ya Hasegawa
Journal of Computational Chemistry, Volume：41, Number：29, Nov. 2020
Wiley, Scientific journal
DOI：https://doi.org/10.1002/jcc.25987
DOI ID：10.1002/jcc.25987, ORCID：80826717 - Spin‐inversion mechanisms in O2 binding to a model heme compound: A perspective from nonadiabatic wave packet calculations
Kohei Saito; Yuya Watabe; Takaaki Miyazaki; Toshiyuki Takayanagi; Jun‐ya Hasegawa
Journal of Computational Chemistry, Nov. 2020
Scientific journal
DOI：https://doi.org/10.1002/jcc.26409
DOI ID：10.1002/jcc.26409, ORCID：79363717 - Positron–electron correlation‐polarization potential model for positron binding in polyatomic molecules
Yutaro Sugiura; Haruya Suzuki; Takuma Otomo; Takaaki Miyazaki; Toshiyuki Takayanagi; Masanori Tachikawa
Journal of Computational Chemistry, Jun. 2020
Wiley, Scientific journal
DOI：https://doi.org/10.1002/jcc.26200
DOI ID：10.1002/jcc.26200, ORCID：71261329 - Spin‐inversion mechanisms in O2 binding to a model heme complex revisited by density function theory calculations
Kohei Saito; Yuya Watabe; Takashi Fujihara; Toshiyuki Takayanagi; Jun‐ya Hasegawa
Journal of Computational Chemistry, Apr. 2020
Scientific journal
DOI：https://doi.org/10.1002/jcc.26159
DOI ID：10.1002/jcc.26159, ORCID：68442797 - Reduced-Dimensionality Quantum Dynamics Study of the 3Fe(CO)4 + H2 → 1FeH2(CO)4 Spin-inversion Reaction
Toshiyuki Takayanagi; Yuya Watabe; Takaaki Miyazaki
Molecules, Feb. 2020
Scientific journal
DOI：https://doi.org/10.3390/molecules25040882
DOI ID：10.3390/molecules25040882, ORCID：69422936 - 化学ダイナミクスにおける核量子効果：経路積分分子動力学法とリングポリマー分子動力学法の応用
高柳 敏幸; 宮崎 貴暉
Volume：22, Number：1, First page：8, Last page：13, Jan. 2020, [Reviewed]
軽い原子を含む化学系のダイナミクスを理解するためには原子核の運動を量子力学的に取り扱う必要があ る．経路積分分子動力学法およびリングポリマー分子動力学法は，核量子性を取り入れることができ，かつ比較的大きな分子系のダイナミクスに適用可能な計算方法である．本稿では，これらの理論を用いて行った我々の研究結果について簡単に紹介する．
Japanese
DOI：https://doi.org/10.11436/mssj.22.8
DOI ID：10.11436/mssj.22.8, ISSN：1884-6750, eISSN：1884-5088, CiNii Articles ID：130007978496 - An Invitation to Muon and Muonium Chemistry Research
TAKAYANAGI Toshiyuki; MIYAZAKI Takaaki
Journal of Computer Chemistry, Japan, Volume：19, Number：3, First page：51, Last page：56, 2020
One can produce light and heavy isotopes of hydrogen using positive or negative muons, which are called muonium (0.114 amu) and muonic helium (4.11 amu), respectively. These new hydrogen isotopes can open a new avenue of chemistry. In this article, we mainly describe our previous computational studies on muonium-containing molecules using quantum theory and emphasize their unique properties.
Society of Computer Chemistry, Japan, Japanese
DOI：https://doi.org/10.2477/jccj.2020-0009
DOI ID：10.2477/jccj.2020-0009, ISSN：1347-1767, eISSN：1347-3824, CiNii Articles ID：130007992558 - Quantum dynamics analysis of transition-state spectrum for the SH + H2S → H2S + SH reaction
Toshiyuki Takayanagi
Physical Chemistry Chemical Physics, 2020
Royal Society of Chemistry ({RSC}), Scientific journal
DOI：https://doi.org/10.1039/D0CP03072D
DOI ID：10.1039/D0CP03072D, ORCID：79431095 - Franck–Condon simulations of transition-state spectra for the OH + H2O and OD + D2O reactions
Yutaro Sugiura; Toshiyuki Takayanagi
Physical Chemistry Chemical Physics, 2020
Royal Society of Chemistry ({RSC}), Scientific journal
DOI：https://doi.org/10.1039/D0CP03681A
DOI ID：10.1039/D0CP03681A, ORCID：80006821 - Computational Analysis of Two-State Reactivity in β-Hydride Elimination Mechanisms of Fe(II)– and Co(II)–Alkyl Complexes Supported by β-Diketiminate Ligand
Toshiyuki Takayanagi; Kohei Saito; Haruya Suzuki; Yuya Watabe; Takashi Fujihara
Organometallics, Volume：38, Number：19, First page：3582, Last page：3589, Oct. 2019
American Chemical Society ({ACS}), Scientific journal
DOI：https://doi.org/10.1021/acs.organomet.9b00418
DOI ID：10.1021/acs.organomet.9b00418, ORCID：61488632 - Ionization dynamics of Ne-doped helium clusters at low temperature: Ring-polymer molecular dynamics simulations including electronically nonadiabatic transitions
Takaaki Miyazaki; Toshiyuki Takayanagi
Computational and Theoretical Chemistry, Volume：1163, First page：112537, Last page：112537, Sep. 2019
Elsevier {BV}, Scientific journal
DOI：https://doi.org/10.1016/j.comptc.2019.112537
DOI ID：10.1016/j.comptc.2019.112537, ORCID：59403817 - Positron binding to hydrocarbon molecules: calculation using the positron–electron correlation polarization potential
Yutaro Sugiura; Toshiyuki Takayanagi; Yukiumi Kita; Masanori Tachikawa
The European Physical Journal D, Volume：73, Number：8, Aug. 2019
Springer Science and Business Media {LLC}, Scientific journal
DOI：https://doi.org/10.1140/epjd/e2019-100147-y
DOI ID：10.1140/epjd/e2019-100147-y, ORCID：60088079 - Theoretical Study on the Spectroscopic Observation of Intersystem Crossing between 3B1 and 1A1 States of GeH2 Using the GeH2– (2B1) Anion
Yuya Watabe; Takaaki Miyazaki; Toshiyuki Takayanagi; Yoshi-ichi Suzuki
The Journal of Physical Chemistry A, Volume：123, Number：27, First page：5734, Last page：5740, Jul. 2019
American Chemical Society ({ACS}), Scientific journal
DOI：https://doi.org/10.1021/acs.jpca.9b04548
DOI ID：10.1021/acs.jpca.9b04548, ORCID：58895337 - Spin‐inversion mechanisms in the reactions of transition metal cations (Sc+, Ti+, V+, Cr+, Mn+, Fe+, Co+, Ni+, and Cu+) with OCS in the gas phase: A perspective from automated reaction path search calculations
Taiki Nakatomi; Shoichi Koido; Yuya Watabe; Toshiyuki Takayanagi
International Journal of Quantum Chemistry, Jun. 2019
Scientific journal
DOI：https://doi.org/10.1002/qua.25908
DOI ID：10.1002/qua.25908, ORCID：53354037 - Automated reaction path search calculations of spin-inversion mechanisms in the 6,4,2Nb + C2H4 reaction
Masahiro Kawano; Shoichi Koido; Taiki Nakatomi; Yuya Watabe; Toshiyuki Takayanagi
Computational and Theoretical Chemistry, May 2019
Scientific journal
DOI：https://doi.org/10.1016/j.comptc.2019.03.021
DOI ID：10.1016/j.comptc.2019.03.021, ORCID：55439875 - Hydration Effect on Positron Binding Ability of Proline: Positron Attachment Induces Proton-Transfer To Form Zwitterionic Structure
Kento Suzuki; Yutaro Sugiura; Toshiyuki Takayanagi; Yukiumi Kita; Masanori Tachikawa
The Journal of Physical Chemistry A, Volume：123, Number：6, First page：1217, Last page：1224, Feb. 2019
American Chemical Society ({ACS}), Scientific journal
DOI：https://doi.org/10.1021/acs.jpca.8b11653
DOI ID：10.1021/acs.jpca.8b11653, ORCID：53602877 - Quantum dynamics calculation of the annihilation spectrum for positron–proline scattering
Yutaro Sugiura; Kento Suzuki; Shoichi Koido; Toshiyuki Takayanagi; Yukiumi Kita; Masanori Tachikawa
Computational and Theoretical Chemistry, Volume：1147, First page：1, Last page：7, Jan. 2019
Elsevier {BV}, Scientific journal
DOI：https://doi.org/10.1016/j.comptc.2018.11.013
DOI ID：10.1016/j.comptc.2018.11.013, ORCID：51248438 - Reduction of OH vibrational frequencies in amino acids by positron attachment
Yutaro Sugiura; Kento Suzuki; Toshiyuki Takayanagi; Yukiumi Kita; Masanori Tachikawa
Journal of Computational Chemistry, Sep. 2018
Scientific journal
DOI：https://doi.org/10.1002/jcc.25387
DOI ID：10.1002/jcc.25387, ORCID：49021721 - On the ion‐pair dissociation mechanisms in the small NaCl·(H2O)6 cluster: A perspective from reaction path search calculations
Toshiyuki Takayanagi; Taiki Nakatomi; Yoshiteru Yonetani
Journal of Computational Chemistry, Sep. 2018
Scientific journal
DOI：https://doi.org/10.1002/jcc.25227
DOI ID：10.1002/jcc.25227, ORCID：43833874 - Theoretical calculations of photoelectron spectrum of (Au–CO2)− anion
Yuya Watabe; Takaaki Miyazaki; Eiki Ozama; Toshiyuki Takayanagi; Yoshi-ichi Suzuki
Computational and Theoretical Chemistry, Sep. 2018
Scientific journal
DOI：https://doi.org/10.1016/j.comptc.2018.07.019
DOI ID：10.1016/j.comptc.2018.07.019, ORCID：47115305 - Quantum Simulation Verifies the Stability of an 18‐Coordinated Actinium–Helium Complex
Eiki Ozama; Sadia Adachi; Toshiyuki Takayanagi; Motoyuki Shiga
Chemistry – A European Journal, Aug. 2018
Scientific journal
DOI：https://doi.org/10.1002/chem.201802554
DOI ID：10.1002/chem.201802554, ORCID：46811061 - Automated reaction path searches for spin‐forbidden reactions
Toshiyuki Takayanagi; Taiki Nakatomi
Journal of Computational Chemistry, Jul. 2018
Scientific journal
DOI：https://doi.org/10.1002/jcc.25202
DOI ID：10.1002/jcc.25202, ORCID：42290984 - シリーズ 陽電子が拓く物質の科学 第7回 原子・分子の陽電子束縛状態と対消滅率の第一原理計算
立川 仁典; 北 幸海; 小山田 隆行; 高柳 敏幸
Volume：15, Number：6, First page：113, 2018
我々は分子軌道法や量子モンテカルロ法などの高精度な第一原理計算手法を多成分系に理論拡張・ 実装し，陽電子束縛原子・分子における陽電子親和力や対消滅率の精密計算を実現してきた.さらには分子振動の効果を考慮することで，最新の振動フェッシュバッハ共鳴実験と良い一致を得た.水素化アルカリ分子やニトリル化合物等の陽電子束縛分子を系統的に解析した結果，電子軌道と比べて陽電子軌道は空間的に大きく拡がり，また陽電子親和力と親分子の永久双極子モーメント，双極子分極率の間に良い相関が見られた.
Japanese
DOI：https://doi.org/10.50847/collision.15.6_113
DOI ID：10.50847/collision.15.6_113, eISSN：2436-1070 - 原子・分子の陽電子束縛機構と対消滅機構解明のための高精度第一原理計算
高柳 敏幸
Volume：15, First page：113, Last page：126, 2018, [Reviewed]
Scientific journal - Nuclear quantum effects in the direct ionization process of pure helium clusters: path-integral and ring-polymer molecular dynamics simulations on the diatomics-in-molecule potential energy surfaces
Kento Suzuki; Takaaki Miyazaki; Toshiyuki Takayanagi; Motoyuki Shiga
Physical Chemistry Chemical Physics, 2018
Royal Society of Chemistry ({RSC}), Scientific journal
DOI：https://doi.org/10.1039/C8CP05389H
DOI ID：10.1039/C8CP05389H, ORCID：49219583 - Fundamental peak disappears upon binding of a noble gas: a case of the vibrational spectrum of PtCO in an argon matrix
Yuriko Ono; Kiyoshi Yagi; Toshiyuki Takayanagi; Tetsuya Taketsugu
Physical Chemistry Chemical Physics, Volume：20, Number：5, First page：3296, Last page：3302, 2018
Royal Society of Chemistry ({RSC}), Scientific journal
DOI：https://doi.org/10.1039/C7CP06713E
DOI ID：10.1039/C7CP06713E, ORCID：40510951 - Nonadiabatic quantum dynamics calculations of transition state spectroscopy of I + HI and I + DI reactions: the existence of long life vibrational bonding resonances
Toshiyuki Takayanagi
Physical Chemistry Chemical Physics, Volume：19, Number：43, First page：29125, Last page：29133, 2017
Royal Society of Chemistry ({RSC}), Scientific journal
DOI：https://doi.org/10.1039/C7CP05478E
DOI ID：10.1039/C7CP05478E, ORCID：40510950 - Photoexcited Ag ejection from a low-temperature He cluster: a simulation study by nonadiabatic Ehrenfest ring-polymer molecular dynamics
Yusuke Seki; Toshiyuki Takayanagi; Motoyuki Shiga
Physical Chemistry Chemical Physics, Volume：19, Number：21, First page：13798, Last page：13806, 2017
Royal Society of Chemistry ({RSC}), Scientific journal
DOI：https://doi.org/10.1039/C7CP00888K
DOI ID：10.1039/C7CP00888K, ORCID：40510949 - New Perspectives in Muonium Chemical Reactions
TAKAYANAGI Toshiyuki; YOSHIDA Takahiko
Journal of Computer Chemistry, Japan, Volume：15, Number：5, First page：119, Last page：123, 2016
One can produce two "isotopes" of the H atom utilizing positive or negative muons, "muonium (0.114 amu) and "muonic helium (4.11 amu)." These isotopes can be used to probe large isotope effects with the mass ratio range exceeding the values of H/D/T isotopes. Due to the extremely small mass of Mu, chemical reactions where a hydrogen atom is replaced by Mu frequently show large quantum mass effects including zero-point energy and tunneling. In addition, there are anomalous examples, by Mu-substitution, where the reaction products are changed and the transition state is energetically stabilized.
Society of Computer Chemistry, Japan, Japanese
DOI：https://doi.org/10.2477/jccj.2016-0006
DOI：https://doi.org/10.2477/jccj.special_contribution_15_5_references_DOI_9aRNklhNSHhJtgMCVsim7LG1IAQ
DOI ID：10.2477/jccj.2016-0006, ISSN：1347-1767, eISSN：1347-3824, CiNii Articles ID：130005310480 - 24pBA-2 Molecular dissociation and anion formation by low-energy electron attachment
Takayanagi Toshiyuki
Meeting Abstracts of the Physical Society of Japan, Volume：67.1.2, First page：190, 2012
The Physical Society of Japan, Japanese
DOI：https://doi.org/10.11316/jpsgaiyo.67.1.2.0_190_1
DOI ID：10.11316/jpsgaiyo.67.1.2.0_190_1, eISSN：2189-0803, CiNii Articles ID：110009565508 - ビス(ルテノセニル)チオフェンの2電子酸化体におけるフルベン錯体型構造(閉殻一重項)とスピン結合しているが異性化していない構造(開殻一重項)との間の前例のない平衡—An unprecedented equilibrium between the fulvene-complex type of structure (closed-shell singlet) and spin-coupled but structurally not-isomerized structure (open-shell singlet) in the two-electron oxidized bis(ruthenocenyl)thiophene
佐藤 勝; 高柳 敏幸; 久保田 裕介
Volume：6, Number：6, First page：3, Last page：7, 2008
type:text
Japanese
DOI：https://doi.org/10.24561/00014993
DOI ID：10.24561/00014993, CiNii Articles ID：40016569653, CiNii Books ID：AA11910807 - Production of HNC from the CH(X-2 Pi) + NH(X-3 Sigma(-)) reaction: Direct dynamics study
Takahashi, Kenta; 高柳, 敏幸
Volume：817, Number：1-3, First page：153, Last page：160, 2007
type:text
The production mechanism and dynamics of the HNC molecule from the radical-radical CH + NH reaction on the lowest doublet potential energy surface has been theoretically studied using electronic structure calculations. We have applied a direct dynamics simulation technique at the B3LYP/6-311++G(d,p) level of theory. The accuracy of the B3LYP-level potential energy surface was systematically confirmed from the comparison to more accurate MRCI-level and CCSD(T)-level calculations. More than 250 classical trajectories were integrated and we have found that the CH + NH reaction somewhat favors the HNC + H production channel over the HCN + H production despite that the energy level of HCN + H is lower than that of HNC + H. Detailed reaction mechanisms will be discussed on the basis of the trajectory results. (C) 2007 Elsevier B.V. All rights reserved.
identifier:http://www.sciencedirect.com/science/journal/01661280
English, Scientific journal
ISSN：0166-1280, CiNii Articles ID：120006385459 - Direct dynamics simulations of photoexcited charge-transfer-to-solvent states of the I-(H2O)(n) (n=4, 5 and 6) clusters
Takahashi, Kenta; 高柳, 敏幸
Volume：342, Number：1-3, First page：95, Last page：106, 2007
type:text
The dynamics of photoexcited charge-transfer-to-solvent (CTTS) states of the I-(H2O)(n) (n = 4, 5 and 6) clusters has been studied using the on-the-fly direct dynamics technique in order to understand recent femtosecond pump-probe experiments from a theoretical viewpoint. The lowest triplet potential energy surface at the hybrid B3LYP density-functional electronic structure level was employed to model the CTTS singlet excited-state potential energy surface due to small singlet-triplet splittings. A total of 13 structures of the I-(H2O)(n) cluster were vertically excited with the initial kinetic energy being zero and subsequent trajectory simulations were performed up to 1.5-2.0 ps. It was found that features of time-evolution of vertical detachment energy of an excess electron and dipole moment along the trajectory is strongly dependent of the initial cluster structure employed. The simulations revealed that the structural change in the water network configuration due to breaking of hydrogen-bonds plays an important role in the dynamics. I-atom detachment from the cluster was not observed during simulation time but this result is presumably due to the too strong attractive interaction between I and H2O on the B3LYP potential energy surface. (C) 2007 Elsevier B.V. All rights reserved.
identifier:http://www.sciencedirect.com/science/journal/03010104
English, Scientific journal
ISSN：0301-0104, CiNii Articles ID：120006385554 - Theoretical study of the H+Br-2 and Mu+Br-2 reactions: A new ab initio potential energy surface and quantum dynamics calculations
高柳, 敏幸
Volume：334, Number：1-3, First page：109, Last page：116, 2007
type:text
A new global potential energy surface for the H + Br-2 -> HBr + Br reaction has been developed at the MRCI+Q/aug-cc-pVTZ ab initio level of theory. It has been found that this level calculation gives a negative barrier slightly below the H + Br-2 reactant energy level. Time-dependent and time-independent quantum dynamics calculations have been performed on this potential energy surface. The calculated cumulative reaction probabilities for J = 0 around the reaction threshold energy region show a very similar behavior for both the H + Br-2 and Mu + Br-2 reaction, in qualitative disagreement with experimental measurements, where a positive activation energy was observed for the H + Br-2 reaction while a negative activation energy for the Mu + Br-2 reaction. Variational calculations of vibrational energy levels have also been performed to study dynamical vibrational bonding for the Br-Mu-Br molecule. It has been found that the system has several vibrational bonding states, whose wave functions are localized around the transition-state of the Br + MuBr' -> MuBr + Br' exchange reaction, below the lowest Br + MuBr asymptotic energy level. This result qualitatively supports the recent experimental finding that a long-lived radical containing a Mu atom is produced in the Mu + Br-2 reaction. (c) 2007 Elsevier B.V. All rights reserved.
identifier:http://www.sciencedirect.com/science/journal/03010104
English, Scientific journal
ISSN：0301-0104, CiNii Articles ID：120006385543 - Theoretical study of the simplest Xe-containing molecule: HXeH
高柳, 敏幸
Volume：446, Number：1-3, First page：14, Last page：19, 2007
type:text
The simplest metastable Xe-containing compound HXeH has been theoretically investigated using highly-accurate CASPT2-level electronic structure calculations taking the relativistic effects into account. A new three-dimensional global potential energy surface has been developed and time-dependent wave packet quantum dynamics calculations were then performed to obtain vibrational energy levels of the metastable states for the HXeH, HXeD and DXeD systems. It has been found that low-lying vibrational states below and just above the H + Xe + H dissociation limit have extremely long lifetimes in a nanosecond time scale. The present theoretical results suggest that these rare-gas containing molecules can experimentally be detected in the gas phase. (C) 2007 Elsevier B.V. All rights reserved.
identifier:http://www.sciencedirect.com/science/journal/00092614
English, Scientific journal
ISSN：0009-2614, CiNii Articles ID：120006385443 - On the accuracy of density-functional methods for determining structures of dicationic binuclear ruthenocene derivatives bridged by an unsaturated molecule
高柳, 敏幸
Volume：806, Number：1-3, First page：85, Last page：92, 2007
type:text
Various exchange and correlation functionals have been examined in density-functional calculations for obtaining reliable optimized structures for dicationic binuclear ruthenocenes bridged by an unsaturated compound, which has a characteristic fulvene-type structure. First, we have performed extensive calculations for ruthenocene (RuCp2) in D-5h symmetry. It has been found that the Ru-Cp optimized distance is linearly correlated with the energy difference between highest occupied a(1)' and e(2)' orbitals. We have then found that the optimized structure of dicationic binuclear ruthenocenes is strongly dependent of the a(1)'-e(2)' orbital sequence observed in RuCp2. In particular, when exchange-correlation functionals giving the a(1)' < e(2)' orbital sequence are employed, the contribution of the fulvene-type structure is found to be significantly underestimated in the optimized structure of dicationic binuclear ruthenocenes. We finally demonstrate that the SVWN exchange-correlation functionals give reasonable optimized structures comparable to experimental structures determined by X-ray crystallography analysis. (c) 2006 Elsevier B.V. All rights reserved.
identifier:http://www.sciencedirect.com/science/journal/01661280
English, Scientific journal
ISSN：0166-1280, CiNii Articles ID：120006385541 - Path integral molecular dynamics calculations of the H-6(+) and D-6(+) clusters on an ab initio potential energy surface
高柳, 敏幸
Volume：449, Number：1-3, First page：28, Last page：32, 2007
type:text
Path integral molecular dynamics simulations for the H-6(+) and D-6(+) cluster cations have been carried out in order to understand the floppy nature of their molecular structure due to quantum-mechanical fluctuation. A full-dimensional analytical potential energy surface for the ground electronic state of H-6(+) has been developed on the basis of accurate ab initio electronic structure calculations at the CCSD(T)/cc-pVTZ level. It is found that the outer H-2(D-2) nuclei rotate almost freely and that the probability density distributions of the central H-2(D-2) nuclei show strong spatial delocalization. (c) 2007 Elsevier B.V. All rights reserved.
identifier:http://www.sciencedirect.com/science/journal/00092614
English, Scientific journal
ISSN：0009-2614, CiNii Articles ID：120006385542 - Direct dynamics simulations of photoexcited charge-transfer-to-solvent states of the I- (H2O)(6) cluster
Takahashi, Kenta; 高柳, 敏幸
Volume：431, Number：1-3, First page：28, Last page：33, 2006
type:text
Direct molecular dynamics simulations have been carried out to understand the relaxation dynamics of photoexcited charge-transfer-to-solvent (CTTS) states for the I-(H2O)(6) Cluster and the subsequent excess electron stabilization dynamics by solvent molecules. Due to a small singlet-triplet splitting, the lowest triplet potential energy surface at the B3LYP-level calculations was used to model the CTTS singlet excited-state surface. Two book-type structures, which correspond to the lowest ground-state minimum-energy geometries, were vertically excited with the initial kinetic energy being zero. Although these two structures have a very similar geometry, it was found that the excess electron localization dynamics was totally different. (c) 2006 Elsevier B.V. All rights reserved.
identifier:http://www.sciencedirect.com/science/journal/00092614
English, Scientific journal
ISSN：0009-2614, CiNii Articles ID：120006385425 - 24pRB-2 Resonance effect in chemical reactions : Recent advances
Takayanagi Toshiyuki
Meeting Abstracts of the Physical Society of Japan, Volume：61.2.2, First page：99, 2006
The Physical Society of Japan, Japanese
DOI：https://doi.org/10.11316/jpsgaiyo.61.2.2.0_99_3
DOI ID：10.11316/jpsgaiyo.61.2.2.0_99_3, eISSN：2189-0803, CiNii Articles ID：110007183130 - Theoretical study on HNC((1)Sigma) production from the C-2(X-1 Sigma(+)g)+ NH (X-3 Sigma(-)) reaction
Takahashi, Kenta; 高柳, 敏幸
Volume：429, Number：4-6, First page：399, Last page：404, 2006
type:text
The mechanism and dynamics of the reaction of C-2(X-1 Sigma(+)(g)) with NH(X-3 Sigma(-)) have been investigated using electronic structure methods. The CASPT2 calculations show that C-2 can add to NH without a barrier. Several intermediates involved in the reaction on the lowest triplet potential energy surface were optimized at the B3LYP level and then the potential energy diagram was refined at more accurate levels of theory. In order to understand the reaction dynamics more quantitatively, direct dynamics calculations have been performed at the B3LYP level. It has been found that the HNC molecule is efficiently produced from the C-2 + NH reaction. (c) 2006 Elsevier B.V. All rights reserved.
identifier:http://www.sciencedirect.com/science/journal/00092614
English, Scientific journal
ISSN：0009-2614, CiNii Articles ID：120006385426 - The effect of van der Waals resonances on reactive cross sections for the F+HD reaction
高柳, 敏幸
Volume：433, Number：1月3日, First page：15, Last page：18, 2006
type:text
In this Letter, we present integral cross sections for the F + HD reaction on the well-studied Stark-Werner (SW) potential energy surface. Time-independent quantum reactive scattering calculations were carried out using very small energy intervals that can resolve sharp van der Waals resonance structures. It has been found that the sharp van der Waals resonance features still survive in the calculated integral cross sections in the collision energy range of 1.3-2.3 kcal/mol even after total angular momentum averaging. (c) 2006 Elsevier B.V. All rights reserved.
identifier:http://www.sciencedirect.com/science/journal/00092614
English, Scientific journal
ISSN：0009-2614, CiNii Articles ID：120006385544 - 化学反応におけるファンデルワールス相互作用の役割
高柳 敏幸
Number：66, First page：28, Last page：32, Sep. 1998
資料形態 : テキストデータ プレーンテキスト
コレクション : 国立国会図書館デジタルコレクション > デジタル化資料 > 雑誌
Japanese
ISSN：0286-6722, CiNii Articles ID：10010966455, CiNii Books ID：AN00225405
- 放射線化学のすすめ
丑田公規、高柳敏幸
学会出版センター, Feb. 2006
Total pages：268 - Atom Tunneling Phenomena in Physics, Chemistry and Biology
T. Miyazaki
Springer, 2004
Total pages：313
- Collision branching dynamics in the interstellar H3+ + HNCO
MURAKAMI Tatsuhiro, NAKAGAWA Shoto, OHTA Haruki, TAKAYANAGI Toshiyuki
International Symposium 'Next Generation Astrochemistry 2024', Nov. 2024
Nov. 2024 - Nov. 2024, English - Theoretical study of thermal rate coefficients and branching fractions in ion-molecule reactions involving H2D+, HD2+, and D3+ with HNCO
MURAKAMI Tatsuhiro, OHTA Haruki, NAKAGAWA Shoto, TAKAYANAGI Toshiyuki
International Symposium 'Next Generation Astrochemistry 2024', Nov. 2024
Nov. 2024 - Nov. 2024, English - Application of the electron-positron correlation-polarization potential method in positron-molecule scattering
TAKAYANAGI Toshiyuki
The 13th International Workshop on Positron and Postrionium Chemistry, Oct. 2024, [Invited]
Oct. 2024 - Nov. 2024, English - 星間H3+ + HNCOの衝突分岐ダイナミクス
村上龍大; 中川奨大; 太田陽己; 高柳敏幸
Sep. 2024
Sep. 2024 - Sep. 2024, English - 分子内(6+4)/(4+2)環化付加分岐反応における分岐ダイナミクスの温度依存性
村上龍大; 林大希; 菊間悠矢; 八巻敬太; 高柳敏幸
Sep. 2024
Sep. 2024 - Sep. 2024, English - H3+ + HNCO → H2 + HNCOH+ / H2NCO+分岐反応の衝突シミュレーション
村上龍大; 中川奨大; 太田陽己; 岡田邦宏; 高柳敏幸
Sep. 2024
Japanese - 分子動力学法及び機械学習解析を用いたH2CO- + CH3Cl分岐反応の解明
村上龍大; 松本直樹; 高柳敏幸
Sep. 2024 - Quantum Dynamics Calculations for Positron-Molecule Scattering
TAKAYANAGI, Toshiyuki
17th Quantum Reactive Scattering Workshop, Jun. 2024, [Invited]
Jun. 2024 - Jun. 2024, English, Invited oral presentation
共同研究・競争的資金等ID：49401954 - Theoretical studies on positron binding in molecules
TAKAYANAGI, Toshiyuki
The 8th Japan-Czech-Slovakia (JCS) International Symposium on Theoretical Chemistry, Jun. 2024, [Invited]
Jun. 2024 - Jun. 2024, English, Invited oral presentation
共同研究・競争的資金等ID：49401957 - Machine learning analysis of post-transition state bifurcation dynamics involving proton transfer
KIKUMA, Yuya; MURAKAMI, Tatsuhiro; TAKAYANAGI, Toshiyuki; IBUKI, Shunichi
39th Symposium on Chemical Kinetics and Dynamics, Jun. 2024
Jun. 2024 - Jun. 2024, English, Poster presentation
共同研究・競争的資金等ID：49401956 - Ring-polymer MD simulation of dissociative photodetachment dynamics of CH3O-(H2O) + hn -> CH3O + H2O + e- reaction
MURAKAMI, Tatsuhiro; TAKAYANAGI, Toshiyuki
39th Symposium on Chemical Kinetics and Dynamics, Jun. 2024
Jun. 2024 - Jun. 2024, English, Oral presentation
共同研究・競争的資金等ID：49401956 - The H3+ + C2H4 -> H2 + C2H5+/2H2 + C2H3+ Reaction: Dynamics Study on a Machine-Learning Full-Dimensional Potential Energy Surface
MURAKAMI, Tatsuhiro; TAKAHASHI, Soma; KIKUMA, Yuya; OKADA, Kunihiro; TAKAYANAGI, Toshiyuki
39th Symposium on Chemical Kinetics and Dynamics, Jun. 2024
Jun. 2024 - Jun. 2024, English, Poster presentation
共同研究・競争的資金等ID：49401956
■ Research projects
- A study of atomic tunneling effect in low-energy ion--polar-molecule reactions
Japan Society for the Promotion of Science, Grants-in-Aid for Scientific Research, Grant-in-Aid for Scientific Research (B), 01 Apr. 2023 - 31 Mar. 2028
Sophia University
Grant amount(Total)：18980000, Direct funding：14600000, Indirect funding：4380000
Grant number：23K25929
講演・口頭発表等ID：49420996 - Development of automated path search methods for reactions including spin-inversion
Japan Society for the Promotion of Science, Grants-in-Aid for Scientific Research, Grant-in-Aid for Scientific Research (C), 01 Apr. 2022 - 31 Mar. 2025
Saitama University
Grant amount(Total)：4030000, Direct funding：3100000, Indirect funding：930000
Grant number：22K05031 - Theoretical astrochemistry based on microscopic processes in the gas and solid phases
Japan Society for the Promotion of Science, Grants-in-Aid for Scientific Research, Grant-in-Aid for Transformative Research Areas (A), 19 Nov. 2020 - 31 Mar. 2025
The University of Tokyo
Grant amount(Total)：95160000, Direct funding：73200000, Indirect funding：21960000
Grant number：20H05847
講演・口頭発表等ID：49420893 - Development of positron chemical reaction theory for biomolecules
Japan Society for the Promotion of Science, Grants-in-Aid for Scientific Research, Grant-in-Aid for Scientific Research (C), 01 Apr. 2019 - 31 Mar. 2022
Takayanagi Toshiyuki, Saitama University
Grant amount(Total)：4290000, Direct funding：3300000, Indirect funding：990000
Positrons, which are antiparticles of electrons, have long been employed in technological applications including material and medical sciences. For example, positron emission tomography (PET) is one of such important applications. However, understanding of detailed atomic-level interactions between positrons and molecules is yet insufficient. The purpose of this study is to understand the detailed interaction between positrons and biomolecules at an atomic level. To achieve this, we have developed the positron-electron correlation-polarization potential model, which is based on density-functional theory. We have also developed a practical method that can directly calculate the annihilation spectrum using vibrational Feshbach resonance widths as a function of positron collision energy.
Grant number：19K05365
講演・口頭発表等ID：49420947 - Theoretical study for the observation of transition state of chemical reaction
Japan Society for the Promotion of Science, Grants-in-Aid for Scientific Research, Grant-in-Aid for Scientific Research (C), 18 Jul. 2017 - 31 Mar. 2020
TAKAYANAGI Toshiyuki, Saitama University
Grant amount(Total)：4680000, Direct funding：3600000, Indirect funding：1080000
The concept of “transition state” has been important to intuitively grasp the essence of the kinetics, mechanisms and dynamics of chemical reactions. It is generally difficult to directly observe the transition state due to its short lifetime. However, there have been a few experimental techniques that can obtain the information on the transition state region of the potential energy surface with spectroscopic methods. Such methods are called “transition state spectroscopy”and one of the successful methods is to employ a molecular anion. However, it is frequently difficult to interpret the measured spectrum only from the experimental information since the transition state structure is very different from that of the stable molecule and has a finite lifetime. In this project, we have been performing quantum wave packet dynamics calculations combined with ab initio electronic structure calculations to understand the measured transition state spectra at a quantitative level.
Grant number：17KT0093 - Theoretical study on hydrogen catalysis mechanisms in interstellar molecular evolution
Japan Society for the Promotion of Science, Grants-in-Aid for Scientific Research, Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area), 01 Apr. 2016 - 31 Mar. 2018
Saitama University
Grant amount(Total)：4680000, Direct funding：3600000, Indirect funding：1080000
Grant number：16H00932 - Development of all-atom condensed-phase reaction dynamics theory with quantum mechanics
Japan Society for the Promotion of Science, Grants-in-Aid for Scientific Research, Grant-in-Aid for Scientific Research (C), 01 Apr. 2015 - 31 Mar. 2018
TAKAYANAGI Toshiyuki; SHIGA Motoyuki, Saitama University
Grant amount(Total)：4940000, Direct funding：3800000, Indirect funding：1140000
The purpose of this project is to develop a new quantum reaction dynamics theory, where all the atomic motions in the chemical system are described with quantum mechanics, in order to understand the role of nuclear quantum effects in complicated chemical reactions. We have developed a new hybrid simulation scheme in which the time-dependent quantum wave packet dynamics method is employed for the solute motion while the ring-polymer molecular dynamics (RPMD) method is used for the solvent motion. We have applied this new method to the photoexcitation dynamics process of the Ag-doped helium cluster system. Qualitative agreement between theory and experiment has been obtained.
Grant number：15K05375 - Deeping of molecular-level understanding of biological damage mechanisms by low-energy electrons
Japan Society for the Promotion of Science, Grants-in-Aid for Scientific Research, Grant-in-Aid for Scientific Research (C), 01 Apr. 2012 - 31 Mar. 2015
TAKAYANAGI Toshiyuki, Saitama University
Grant amount(Total)：5590000, Direct funding：4300000, Indirect funding：1290000
Although it has been pointed out that secondary electrons with low energy, that are produced from high-energy radiation, can cause significant biological damage, its dynamical mechanisms have not yet been fully understood. We have performed systematic theoretical research on dynamics of radiation damage of biomolecules by low-energy electrons from a theoretical viewpoint. We have explored the binding mechanism of excess electrons in various biological systems including base pair using quantum chemical calculations. In addition, we carried out quantum dynamics simulations that can describe all atomic motions quantum mechanically. The results provide real-time understanding of radiation damage mechanisms by low-energy electrons.
Grant number：24550008 - 核の量子性を考慮したトリチウム化学反応過程の理論的研究
2010 - 2011
Grant amount(Total)：2600000, Direct funding：2600000
Grant number：22017002 - 量子・熱ゆらぎを考慮した生体分子高次系クラスターの理論的解明
2010 - 2011
Grant amount(Total)：4000000, Direct funding：4000000
Grant number：22018024 - Development of the first-principles simulation method for biomolecular damage by low-energy electrons
Japan Society for the Promotion of Science, Grants-in-Aid for Scientific Research, Grant-in-Aid for Scientific Research (C), 2009 - 2011
TAKAYANAGI Toshiyuki, Saitama University
Grant amount(Total)：4940000, Direct funding：3800000, Indirect funding：1140000
We have performed systematic theoretical research in order to understand the molecular-level mechanism of radiation damage of biomolecules by low-energy electrons from a theoretical viewpoint. We have explored the binding mechanism of excess electrons in molecular clusters containing water and polar molecules. We found that nuclear quantum effects are playing an essential role in such cluster systems. In addition, we have developed a computer code to obtain cross sections for electron attachment to polyatomic molecules.
Grant number：21550005 - 溶媒和電子ダイナミクスの理論研究
2008 - 2009
Grant amount(Total)：2900000, Direct funding：2900000
Grant number：20038011 - Theoretical study of chemical reactions of neutral molecules in interstellar space
Japan Society for the Promotion of Science, Grants-in-Aid for Scientific Research, Grant-in-Aid for Scientific Research (C), 2005 - 2006
TAKAYANAGI Toshiyuki, Saitama University
Grant amount(Total)：3700000, Direct funding：3700000
In this project, neutral-neutral chemical reactions, which are known to play an important role in interstellar clouds, have been studied from a theoretical viewpoint of reaction dynamics. Our goal is to provide important physical quantities including reaction rate constants and product branching rations for such interstellar chemical reactions. This is simply because it is generally accepted that experimental measurements of such quantities are very difficult tasks under very low temperature and very low density conditions.
First, we carried out quantum reactive scattering calculations for the reaction of the carbon atom with acetylene, which is known to play a role in carbon-chain growth in interstellar space. We have developed two types of reduced-dimensionality quantum scattering models and calculated rate constants as well as product branching ratios.
Next, we focused on theoretical study of the production mechanism of HNC, which has been frequently detected in interstellar medium. We studied the importance of the HNC production from the radical-radical reaction, C_2+NH, since both radicals are found in interstellar environment. We carried out electronic structure calculations of the interaction potential energy surface at accurate levels of theory. As a result, we found that the C_2+NH reaction proceeds without a barrier. We have then carried out on-the-fly direct dynamics calculations in order to identify the reaction products. After several tests, we have chosen to use the hybrid B3LYP density-functional method to save computational time. From results of these direct dynamics calculations, we found that HNC is efficiently produced via the C_2+NH reaction for the first time. Detailed analysis revealed that this is a result of dynamics, where the lifetime of the CCNH intermediate is very short. Also, it was found that momentum transfer occurs quite efficiently in the C_2+NH → C+HNC reaction.
Grant number：17550007 - 交差分子線散乱実験による励起酸素原子O(1D)反応の解明
2001 - 2003
Grant amount(Total)：38700000, Direct funding：38700000
Grant number：13127204