Výsledky vyhledávání - "Toshiyuki Takayanagi"

Akademický článek

Theoretical Study of the Thermal Rate Coefficients of the H3+ + C2H4 Reaction: Dynamics Study on a Full-Dimensional Potential Energy Surface

Autor: Tatsuhiro Murakami, Soma Takahashi, Yuya Kikuma, Toshiyuki Takayanagi

Publikováno v: Molecules, Vol 29, Iss 12, p 2789 (2024)

Ion–molecular reactions play a significant role in molecular evolution within the interstellar medium. In this study, the entrance channel reaction, H3+ + C2H4 → H2 + C2H5+, was investigated using classical molecular dynamic (classical MD) and ri

Externí odkaz: https://doaj.org/article/2cab78c577fd407d91cecbd2d8882740

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Akademický článek

Possible Roles of Transition Metal Cations in the Formation of Interstellar Benzene via Catalytic Acetylene Cyclotrimerization

Autor: Tatsuhiro Murakami, Naoki Matsumoto, Takashi Fujihara, Toshiyuki Takayanagi

Publikováno v: Molecules, Vol 28, Iss 21, p 7454 (2023)

Polycyclic aromatic hydrocarbons (PAHs) are ubiquitous interstellar molecules. However, the formation mechanisms of PAHs and even the simplest cyclic aromatic hydrocarbon, benzene, are not yet fully understood. Recently, we reported the statistical a

Externí odkaz: https://doaj.org/article/10291f05dd634026ab4880035317a347

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Akademický článek

Interstellar Benzene Formation Mechanisms via Acetylene Cyclotrimerization Catalyzed by Fe+ Attached to Water Ice Clusters: Quantum Chemistry Calculation Study

Autor: Tatsuhiro Murakami, Toshiyuki Takayanagi

Publikováno v: Molecules, Vol 27, Iss 22, p 7767 (2022)

Benzene is the simplest building block of polycyclic aromatic hydrocarbons and has previously been found in the interstellar medium. Several barrierless reaction mechanisms for interstellar benzene formation that may operate under low-temperature and

Externí odkaz: https://doaj.org/article/4fbcd51d6f694622a02d3fc3b03e1ef7

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Akademický článek

On-the-Fly Ring-Polymer Molecular Dynamics Calculations of the Dissociative Photodetachment Process of the Oxalate Anion

Autor: Yukinobu Takahashi, Yu Hashimoto, Kohei Saito, Toshiyuki Takayanagi

Publikováno v: Molecules, Vol 26, Iss 23, p 7250 (2021)

The dissociative photodetachment dynamics of the oxalate anion, C2O4H− + hν → CO2 + HOCO + e−, were theoretically studied using the on-the-fly path-integral and ring-polymer molecular dynamics methods, which can account for nuclear quantum eff

Externí odkaz: https://doaj.org/article/b01bf306afbe4b1fbca47c6c7a61c77b

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Akademický článek

Reduced-Dimensionality Quantum Dynamics Study of the 3Fe(CO)4 + H2 → 1FeH2(CO)4 Spin-inversion Reaction

Autor: Toshiyuki Takayanagi, Yuya Watabe, Takaaki Miyazaki

Publikováno v: Molecules, Vol 25, Iss 4, p 882 (2020)

Many chemical reactions of transition metal compounds involve a change in spin state via spin inversion, which is induced by relativistic spin-orbit coupling. In this work, we theoretically study the efficiency of a typical spin-inversion reaction, 3

Externí odkaz: https://doaj.org/article/ab62c5e981e54def8aefd1d06f9fa095

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