Toshiyuki Takayanagi

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 24

Top Topics

Pseudomonas Aeruginosa

Molecular Dynamics

Top Venues

Journal of computational chemistry

The journal of physical chemistry. A

Molecules (Basel, Switzerland)

Physical chemistry chemical physics : PCCP

This page only lists publications with an associated author ORCID identifier.

Publications

Tatsuhiro Murakami, Soma Takahashi, Yuya Kikuma, Toshiyuki Takayanagi
Theoretical Study of the Thermal Rate Coefficients of the H 3 + + C 2 H 4 Reaction: Dynamics Study on a Full-Dimensional Potential Energy Surface. Molecules (Basel, Switzerland) 29 (12) (2024)
Tatsuhiro Murakami, Daiki Hayashi, Yuya Kikuma, Keita Yamaki, Toshiyuki Takayanagi
Temperature effects on the branching dynamics in the model ambimodal (6 + 4)/(4 + 2) intramolecular cycloaddition reaction. Journal of computational chemistry (2024)
Tatsuhiro Murakami, Soma Takahashi, Yuya Kikuma, Toshiyuki Takayanagi
Theoretical Study of the Thermal Rate Coefficients of the H 3 + + C 2 H 4 Reaction: Dynamics Study on a Full-Dimensional Potential Energy Surface. Molecules (Basel, Switzerland) 29 (12) (2024)
Tatsuhiro Murakami, Toshiyuki Takayanagi
Computational study of the post-transition state dynamics for the OH + CH 3 OH reaction probed by photodetachment of the CH 3 O - (H 2 O) anion. Physical chemistry chemical physics : PCCP (2024)
Tatsuhiro Murakami, Toshiyuki Takayanagi
Computational study of the post-transition state dynamics for the OH + CH 3 OH reaction probed by photodetachment of the CH 3 O - (H 2 O) anion. Physical chemistry chemical physics : PCCP 26 (28) (2024)
Tatsuhiro Murakami, Kanon Ogino, Yu Hashimoto, Toshiyuki Takayanagi
Ring-polymer Molecular Dynamics Simulation for the Adsorption of H 2 on Ice Clusters (H 2 O) n (n=8, 10, and 12). Chemphyschem : a European journal of chemical physics and physical chemistry (2023)
Tatsuhiro Murakami, Naoki Matsumoto, Takashi Fujihara, Toshiyuki Takayanagi
Possible Roles of Transition Metal Cations in the Formation of Interstellar Benzene via Catalytic Acetylene Cyclotrimerization. Molecules (Basel, Switzerland) 28 (21) (2023)
Tatsuhiro Murakami, Shunichi Ibuki, Yu Hashimoto, Yuya Kikuma, Toshiyuki Takayanagi
Dynamics study of the post-transition-state-bifurcation process of the (HCOOH)H + → CO + H 3 O + /HCO + + H 2 O dissociation: application of machine-learning techniques. Physical chemistry chemical physics : PCCP (2023)
Tatsuhiro Murakami, Ryusei Iida, Yu Hashimoto, Yukinobu Takahashi, Soma Takahashi, Toshiyuki Takayanagi
Ring-Polymer Molecular Dynamics and Kinetics for the H - + C 2 H 2 → H 2 + C 2 H - Reaction Using the Full-Dimensional Potential Energy Surface. The journal of physical chemistry. A 126 (49) (2022)
Tatsuhiro Murakami, Toshiyuki Takayanagi
Interstellar Benzene Formation Mechanisms via Acetylene Cyclotrimerization Catalyzed by Fe + Attached to Water Ice Clusters: Quantum Chemistry Calculation Study. Molecules (Basel, Switzerland) 27 (22) (2022)
Toshiyuki Takayanagi
Application of Reaction Path Search Calculations to Potential Energy Surface Fits. The journal of physical chemistry. A 125 (18) (2021)
Kohei Saito, Yu Hashimoto, Toshiyuki Takayanagi
Ring-Polymer Molecular Dynamics Calculations of Thermal Rate Coefficients and Branching Ratios for the Interstellar H 3 + + CO → H 2 + HCO + /HOC + Reaction and Its Deuterated Analogue. The journal of physical chemistry. A 125 (51) (2021)
Yukinobu Takahashi, Yu Hashimoto, Kohei Saito, Toshiyuki Takayanagi
On-the-Fly Ring-Polymer Molecular Dynamics Calculations of the Dissociative Photodetachment Process of the Oxalate Anion. Molecules (Basel, Switzerland) 26 (23) (2021)
Yutaro Sugiura, Haruya Suzuki, Takuma Otomo, Takaaki Miyazaki, Toshiyuki Takayanagi, Masanori Tachikawa
Positron-electron correlation-polarization potential model for positron binding in polyatomic molecules. Journal of computational chemistry 41 (17) (2020)
Kohei Saito, Yuya Watabe, Takaaki Miyazaki, Toshiyuki Takayanagi, Jun-Ya Hasegawa
Spin-inversion mechanisms in O2 binding to a model heme compound: A perspective from nonadiabatic wave packet calculations. Journal of computational chemistry 41 (29) (2020)
Kohei Saito, Yuya Watabe, Takashi Fujihara, Toshiyuki Takayanagi, Jun-Ya Hasegawa
Spin-inversion mechanisms in O2 binding to a model heme complex revisited by density function theory calculations. Journal of computational chemistry 41 (11) (2020)
Takaaki Miyazaki, Yuya Watabe, Yu Hashimoto, Yukinobu Takahashi, Yutaro Sugiura, Kohei Saito, Toshiyuki Takayanagi
Theoretical Analysis of the Formylmethylene Anion Photoelectron Spectrum: Importance of Wolff Rearrangement Dynamics. The journal of physical chemistry. A 124 (47) (2020)
Kento Suzuki, Yutaro Sugiura, Toshiyuki Takayanagi, Yukiumi Kita, Masanori Tachikawa
Hydration Effect on Positron Binding Ability of Proline: Positron Attachment Induces Proton-Transfer To Form Zwitterionic Structure. The journal of physical chemistry. A 123 (6) (2019)
Yuya Watabe, Takaaki Miyazaki, Toshiyuki Takayanagi, Yoshi-Ichi Suzuki
Theoretical Study on the Spectroscopic Observation of Intersystem Crossing between 3B1 and 1A1 States of GeH2 Using the GeH2- (2B1) Anion. The journal of physical chemistry. A 123 (27) (2019)
Kento Suzuki, Takaaki Miyazaki, Toshiyuki Takayanagi, Motoyuki Shiga
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. Physical chemistry chemical physics : PCCP 20 (41) (2018)
Toshiyuki Takayanagi, Taiki Nakatomi
Automated reaction path searches for spin-forbidden reactions. Journal of computational chemistry 39 (19) (2018)
Eiki Ozama, Sadia Adachi, Toshiyuki Takayanagi, Motoyuki Shiga
Quantum Simulation Verifies the Stability of an 18-Coordinated Actinium-Helium Complex. Chemistry (Weinheim an der Bergstrasse, Germany) 24 (48) (2018)
Yutaro Sugiura, Kento Suzuki, Toshiyuki Takayanagi, Yukiumi Kita, Masanori Tachikawa
Reduction of OH vibrational frequencies in amino acids by positron attachment. Journal of computational chemistry 39 (25) (2018)
Toshiyuki Takayanagi, Taiki Nakatomi, Yoshiteru Yonetani
On the ion-pair dissociation mechanisms in the small NaCl·(H2 O)6 cluster: A perspective from reaction path search calculations. Journal of computational chemistry 39 (23) (2018)