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TAKAYANAGI Toshiyuki

■Faculty: Graduate School of Science and Engineering ■TEL:
■Position: Professor ■FAX:
■Address: 255 Shimo-Okubo, Sakura-ku, Saitama City, Saitama 338-8570, JAPAN ■Mail Address:
■Web site: http://www.chem.saitama-u.ac.jp/takayanagi-lab/

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Assigned Class

Faculty of Science

Research

Books, Articles, etc.

Articles
The importance of nuclear dynamics in reaction mechanisms of acetylene cyclotrimerization catalyzed by Fe+-compounds
,J. Organomet. Chem.,987-988:122643 2023
T. Murakami, N. Matsumoto, T. Takayanagi, T. Fujihara

Theoretical Calculations of the Thermal Rate Coefficients for the Interstellar NH3+ + H2 → NH4++ H Reaction on a New Δ-Machine Learning Potential Energy Surface
,ACS Earth Space Chem.,7:623-631 2023
Y. Hashimoto, T. Takayanagi, T. Murakami

Ring-polymer Molecular Dynamics Simulation for the Adsorption of H2 on Ice Clusters (H2O)n (n=8, 10, and 12) (in press, DOI: 10.1002/cphc.202200939)
,ChemPhysChem:e202200939 2023
T. Murakami, K. Ogino, Y. Hashimoto, T. Takayanagi

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 (依頼原稿)
,陽電子科学,18:27-34 2022
高柳敏幸, 鈴木春哉，大友拓真，飯田龍聖，立川仁典

Two-state reactivity in the acetylene cyclotrimerization reaction catalyzed by a single atomic transition-metal ion: The case for V+ and Fe+ Computational and Theoretical Chemistry
,Comp. Theo. Chem.,1211:113682 2022
T. Takayanagi

Nuclear Quantum Effects in H2 Adsorption Dynamics on a Small Water Cluster Studied with Ring-Polymer Molecular Dynamics Simulations
,CS Earth Space Chem.,6:1390-1396 2022
H. Suzuki, T. Otomo, K. Ogino, Y. Hashimoto, T. Takayanagi

Triplet-quintet spin-crossover efficiency in β-hydrogen transfer between Fe(C2H5)+ and HFe(C2H4)+
,Comp. Theo. Chem.,1217:113888 2022
T. Murakami, T. Takayanagi

Interstellar Benzene Formation Mechanisms via Acetylene Cyclotrimerization Catalyzed by Fe+ Attached to Water Ice Clusters: Quantum Chemistry Calculation Study
,Molecules,27(22):7767 2022
T. Murakami, T. Takayanagi

Ring-Polymer Molecular Dynamics and Kinetics for the H- + C2H2 → H2 + C2H- Reaction Using the Full-Dimensional Potential Energy Surface
,J. Phys. Chem. A,126:9244-9258 2022
T. Murakami, R. Iida, Y. Hashimoto, Y. Takahashi, S. Takahashi, T. Takayanagi

Application of Reaction Path Search Calculations to Potential Energy Surface Fits
,J. Phys. Chem. A,125:3994-4002 2021
T. Takayanagi

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?
,Comp. Theo. Chem.,1201:113278 2021
T. Otomo, H. Suzuki, R. Iida, T, Takayanagi

Theoretical study of the dissociative photodetachment dynamics of the hydrated superoxide anion cluster
,Phys. Chem. Chem. Phys.,23:16958-16965 2021
Y. Hashimoto, K. Saito, T. Takayanagi, H. Tachikawa,

On-the-Fly Ring-Polymer Molecular Dynamics Calculations of the Dissociative Photodetachment Process of the Oxalate Anion
,Molecules,26:7250 2021
Y. Takahashi, Y. Hashimoto, K. Saito, T. Takayanagi

Contribution of vibrational overtone excitations to positron annihilation rates for benzene and naphthalene
,Phys. Rev. A,104:062807 2021
R. Iida, H. Suzuki, T. Takayanagi, M. Tachikawa

Ring-polymer molecular dynamics calculations of thermal rate coefficients and branching ratios for the interstellar H3+ + CO → H2 + HCO+/HOC+ reaction and its deuterated analog
,J. Phys. Chem. A,125:10750-10756 2021
K. Saito, Y. Hashimoto, T. Takayanagi

Quantum calculations of photoelectron spectra of the OH-・NH3 anion: Implications for OH + NH3 → H2O + NH2 reaction dynamics
,Phys. Chem. Chem. Phys.,23 2020
K. Saito, Y. Sugiura, T. Miyazaki, Y. Takahashi, T. Takayanagi

ミュオン・ミュオニウム化学研究のすすめ
,J. Comput. Chem. Jpn.,19:51-56 2020
高柳敏幸, 宮崎貴暉

Spin-inversion mechanisms in O2 binding to a model heme complex revisited by density function theory calculations
,J. Comput. Chem.,41:1130-1138 2020
K. Saito, Y. Watabe, T. Fujihara, T. Takayanagi, J. Hasegawa

Reduced-dimentionality quantum dynamics study of the 3Fe(CO)4 + H2 → 1FeH2(CO)4 spin-inversion reaction
,Molecules,25(4):882 2020
T. Takayanagi, Y. Watabe, T. Miyazaki

Positron-electron correlation-polarization potential model for positron binding in polyatomic molecules
,J. Comput. Chem.,41:1576-1585 2020
Y. Sugiura, H. Suzuki, T. Otomo, T. Miyazaki, T. Takayanagi. M. Tachikawa

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
,分子シミュレーション学会誌　アンサンブル （依頼原稿）,22:8-13 2020
高柳敏幸， 宮崎貴暉

TheoTheoretical calculation of positron annihilation spectrum using positron-electron correlation-polarization potentialetical calculation of positron annihilation spectrum using positron-electron correlation-polarization potential
,J. Comput. Chem.,41:2527-2537 2020
Y. Sugiura, T. Takayanagi, M. Tachikawa

Quantum dynamics analysis of transition-state spectrum for the SH + H2S → H2S + SH reaction
,Phys. Chem. Chem. Phys.,22:19845-19854 2020
T. Takayanagi

Franck-Condon simulations of transition-state spectra for the OH + H2O and OD + D2O reactions
,Phys. Chem. Chem. Phys.,22:20685-20692 2020
Y. Sugiura, T. Takayanagi

Positron binding in chloroethenes: Modeling positron-electron correlation-polarization potentials for molecular calculations
,Phys. Rev. A,102:052830 2020
H. Suzuki, T. Otomo, R. Iida, Y. Sugiura, T. Takayanagi, M. Tachikawa

Theoretical Analysis of the Formylmethylene Anion Photoelectron Spectrum: Importance of Wolff Rearrangement Dynamics
,J. Phys. Chem. A,124:9721-9728 2020
T. Miyazaki, Y. Watabe, Y. Hashimoto, Y. Takahashi, Y. Sugiura, K. Saito, T. Takayanagi

Quantum dynamics calculation of the annihilation spectrum for positron-proline scattering
,Comp. Theo. Chem.,1147:1-7 2019
Y. Sugiura, K. Suzuki, S. Koido, T.Takayanagi, Y. Kita, M. Tachikawa

Preference Behavior on Donating Atoms of an Ambidentate Ligand 2-Methylisothiazol-3(2H)-one in its Metal Complexes
, Inorganic Chemistry,52:13375-13383 2013
M. Kato, K. Unoura, T. Takayanagi, Y. Ikeda, T. Fujihara, and A. Nagasawa

Application of ring-polymer molecular dynamics to electronically nonadiabatic excess electron dynamics in water clusters: importance of nuclear quantum effects
,Chem. Phys. Lett.,564:1-5 2013
T. Yoshikawa, T. Takayanagi

Quantum tautomerization in porphycene and its isotopomers: Path-integral molecular dynamics simulations
,Chem. Phys.,394:46−51 2012
T. Yoshikawa, S.Sugawara, T. Takayanagi, M. Shiga, and M. Tachikawa

Real wave packet and centrifugal sudden studies of the H + F2 -> HF + F reaction
,Int. J. Quantum Chem.,112:2348−2345 2012
F. Gogtas, E. Karabulut, T. Tanaka, T. Takayanagi, and R. Tutuk

Rare gas bond property of Rg-Be2O2 and Rg-Be2O2-Rg (Rg = He, Ne, Ar, Kr and Xe) as a comparison with Rg-BeO
,Comp. Theo. Chem.,991:48-55 2012
T. Kobayashi, Y. Kohno, T. Takayanagi, K. Seki, K. Ueda

Ab initio prediction of vibrational states of the HeCuF helium-containing complex
,Chem. Phys. Lett.,539-540:15-18 2012
T. Tanaka, T. Takayanagi, T. Taketsugu, Y. Ono

A practical approach to temperature effects in dissociative electron attachment cross sections using local complex potential theory
,Chem. Phys.,405:189-196 2012
Y.Sugioka, T.Takayanagi

Quantum−Thermal Crossover of Hydrogen and Tritium Diffusion in α-Iron
,J. Phys. Chem. C,116:23113-23119 2012
T. Yoshikawa, T. Takayanagi, H. Kimizuka, M. Shiga

Electronic structure computational study of H and Mu addition to C=S double bonds
,Comp. Theo. Chem.,963:256-262 2011
T. Kobayashi, K. Seki, T. Tanaka, T. Takayanagi

Roaming dynamics in the MgH + H -> Mg + H2 reaction: Quantum dynamics calculations
,Chem. Phys. Lett.,504:130-135 2011
T. Takayanagi, T. Tanaka

Theoretical study on mechanisms of structural rearrangement and ionic dissociation in the HCl(H2O)4 cluster with path-integral molecular dynamics simulations
,Chem. Phys. Lett.,501:238-244 2011
S. Sugawara, T. Yoshikawa, T. Takayanagi, M. Tachikawa

Electronic structure calculation study of metal complexes with a phytosiderophore mugineic acid
,Inorg. Chim. Acta.,370:304−310 2011
M. Kato, S. Izuka, T. Fujihara, A. Nagasawa, S. Kawai, T. Tanaka, and T. Takayanagi

Quantum proton transfer in hydrated sulfuric acid clusters: A perspective from semiempirical path integral simulations
,J. Phys. Chem. A,115:11486−11494 2011
S. Sugawara, T. Yoshikawa, T. Takayanagi, M. Shiga, and M. Tachikawa

Quantum dynamics study of the X + F2 and F + XF (X = Mu, H, and D) reactions
,Chem. Phys.,390:60−67 2011
T. Tanaka and T. Takayanagi

High-level ab initio electronic structure calculations of RgBe2O2 and RgBe2O2Rg (Rg = He, Ne, Ar, Kr and Xe) complexes
,Chem. Phys. Lett.,498:235-239 2010
T. Kobayashi, K. Seki, T. Takayanagi

Quantum reactive scattering calculations of H + F2 and Mu + F2 reactions on a new ab initio potential energy surface
,Chem. Phys. Lett.,496:248-253 2010
T. Tanaka, T. Takayanagi

Theoretical study on the excess electron binding mechanism in the [CH3NO2(H2O)n]- (n = 1-6) anion clusters
,J. Phys. Chem. A,114:8939-8947 2010
H. Motegi, T. Takayanagi, T. Tsuneda, K. Yagi, R. Nakanishi, T. Nagata

Theoretical study on the mechanism of double proton transfer in porphycene by path-integral molecular dynamics simulations
,Chem. Phys. Lett.,496:14-19 2010
T. Yoshikawa, S. Sugawara, T. Takayanagi, M. Shiga, M. Tachikawa

Path-integral molecular dynamics simulations for water anion clusters (H2O)5- and (D2O)5-
Elsevier,Chem. Phys. Lett.,482:195-200 2009
T.Takayanagi, T.Yoshikawa, H.Motegi, and M.Shiga

Path-integral molecular dynamics simulations of glycine-(H2O)n (n = 1-7) clusters on semiempirical PM6 potential energy surfaces
Elsevier,Chem. Phys.,365(1/2):60-68 2009
T.Yoshikawa, H.Motegi, A.Kakizaki, T.Takayanagi, M.Shiga, and M.Tachikawa

Theoretical study on the mechanism of low-energy dissociative electron attachment for uracil
American Chemical Society,J. Phys. Chem. A,113(16):4795-4801 2009
T.Takayanagi, T.Asakura, H.Motegi

Theoretical study on the transformation mechanism between dipole-bound and valence-bound anion states of small uracil-water clusters and their photoelectron spectra
Elsevier,J. Mol. Struct. (THEOCHEM),907(1-3):85-92 2009
H.Motegi, T.Takayanagi

Direct dynamics simulations of photoexcited charge-transfer-to-solvent states of the I-(H2O)(n) (n=4, 5 and 6)
ELSEVIER SCIENCE BV,CHEMICAL PHYSICS,342(1-3):95-106 200712
K. Takahashi, T. Takayanagi
電子ジャーナル リポジトリ

Path integral molecular dynamics calculations of the H-6(+) and D-6(+) clusters on an ab initio potential energy surface
ELSEVIER SCIENCE BV,CHEMICAL PHYSICS LETTERS,449(1-3):28-32 200711
A. Kakizaki, T. Takayanagi, M. Shiga
電子ジャーナル リポジトリ

Production of HNC from the CH(X-2 Pi) + NH(X-3 Sigma(-)) reaction: Direct dynamics study
ELSEVIER SCIENCE BV,JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,817(1-3):153-160 200709
K. Takahashi, T. Takayanagi
電子ジャーナル リポジトリ

Theoretical study of the simplest Xe-containing molecule: HXeH
ELSEVIER SCIENCE BV,CHEMICAL PHYSICS LETTERS,446(1-3):14-19 200709
T. Takayanagi, T. Asakura, K. Takahashi, Y. Taketsugu, T. Taketsugu, T. Noro
電子ジャーナル リポジトリ

Theoretical study of the H+Br-2 and Mu+Br-2 reactions: A new ab initio potential energy surface and quantum dynamics calculations
ELSEVIER SCIENCE BV,CHEMICAL PHYSICS,334(1-3):109-116 200704
高柳敏幸
電子ジャーナル リポジトリ

On the accuracy of density-functional methods for determining structures of dicationic binuclear ruthenocene derivatives bridged by an unsaturated molecule
ELSEVIER SCIENCE BV,JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,806(1-3):85-92 200703
T. Takayanagi, K. Takahashi, T. Fujihara, M. Sato
電子ジャーナル リポジトリ

溶媒和電子生成機構の理論的解明
埼玉大学総合研究機構,総合研究機構研究プロジェクト研究成果報告書,第5号(18年度):523-524 2007
高柳敏幸
Theoretical study on the production mechanism of solvated electrons
リポジトリ

The effect of van der Waals resonances on reactive cross sections for the F+HD reaction
ELSEVIER SCIENCE BV,CHEMICAL PHYSICS LETTERS,433(1-3):15-18 200612
高柳敏幸
電子ジャーナル リポジトリ

Direct dynamics simulations of photoexcited charge-transfer-to-solvent states of the I- (H2O)(6) cluster
Elsevier B.V.,CHEMICAL PHYSICS LETTERS,431(1-3):28-33 200611
T. Takayanagi, K. Takahashi
リポジトリ

Theoretical study on HNC((1)Sigma) production from the C-2(X-1 Sigma(+)g)+ NH (X-3 Sigma(-)) reaction
Elsevier B.V.,CHEMICAL PHYSICS LETTERS,429(4-6):399-404 200610
K. Takahashi, T. Takayanagi
リポジトリ

炭素原子と不飽和炭化水素の化学反応に関する理論的研究
埼玉大学総合研究機構,総合研究機構研究プロジェクト研究成果報告書,16年度 2005
高柳敏幸
Theoretical study on chemical reactions of carbon atoms with unsaturated hydrocarbons
リポジトリ

Presentation
Resonances in chemical reactions: theory and experiment
Yukawa Institute of Theoretical Physics(Kyoto, 2012/12/11-13) 201212
T. Takayanagi [invited talk, chair person(12/12)]

α-Fe中での水素同位体の量子的拡散ダイナミクス
第26回分子シミュレーション討論会(福岡, 2012/11/26-28) 201211
吉川武宏, 高柳敏幸, 君塚肇, 志賀基之 [口頭発表]

アミノアセトニトリル関連分子の合成経路の探索
化学反応経路探索のニューフロンティア２０１２(東京, 2012/09/21-22) 201209
本田知大, 千葉幸枝, 佐藤和宇眞, 高柳敏幸[ポスター発表]

多原子分子の全自由度を考慮した解離性電子付着断面積の計算方法の開発
第6回分子科学討論会(東京, 2012/09/18-21) 201209
杉岡雄仁, 高柳敏幸[ポスター発表]

Theoretical study on the mechanisms of Hydrogen diffusion and isotope effects in Fe by path integral molecular dynamics simulations
第28回化学反応討論会(福岡, 2012/06/06-08) 201206
吉川武宏,益子拓朗,菅原修一, 高柳敏幸, 志賀基之 [ポスター発表]

Nuclear quantum effects in complex hydrogen-bonding systems
Advances in Quantum Chemistry: Interfacing Electronic Structure with Dynamics (Minneapolis, USA, 2012/06/20-22) 201206
T. Takayanagi [invited talk]

Quantum dynamics study on muonium chemical reactions
XVIIIth Symposium on Atomic, Cluster and Surface Physics 2012 (Alpe d'Huez, France, 2012/1/22-27),XVIIIth Symposium on Atomic, Cluster and Surface Physics 2012:276-278 201201
T. Takayanagi, T. Tanaka and T. Kobayashi

Quantum simulations for double proton transfer processes
XVIIIth Symposium on Atomic, Cluster and Surface Physics 2012 (Alpe d'Huez, France, 2012/1/22-27),XVIIIth Symposium on Atomic, Cluster and Surface Physics 2012:295-297 201201
T. Yoshikawa and T. Takayanagi

経路積分計算によるプロトン移動反応の量子描像
化学反応経路探索のニューフロンティア2011(札幌, 2011/09/23-24) 201109
高柳敏幸

Quantum tautomerization in porphycene and its istopomers: Path-integral molecular dynamics simulations
7th Congress of the International Society for Theoretical Chemical Physics(東京, 2011/09/02-08). 201109
吉川武宏,菅原修一, 高柳敏幸, 志賀基之, 立川仁典

Quantum proton transfer in hydrated sulfric acid clusters
7th Congress of the International Society for Theoretical Chemical Physics(東京, 2011/09/02-08). 201109
菅原修一,吉川武宏, 高柳敏幸, 志賀基之, 立川仁典

Quantum dynamics study of the MuFF reaction system
7th Congress of the International Society for Theoretical Chemical Physics(東京, 2011/09/02-08). 201109
田中友和, 高柳敏幸

Mu + F2,FMu + F反応の理論研究
第5回分子科学討論会2011札幌(札幌, 2011/09/20-23). 201109
田中友和, 高柳敏幸

星間におけるアミノ酸前駆体の合成経路の理論的研究
第5回分子科学討論会2011札幌(札幌, 2011/09/20-23) 201109
上野啓二, 高柳敏幸

水和された極性分子クラスター中の余剰電子の束縛機構
第5回分子科学討論会2011札幌(札幌, 2011/09/20-23) 201109
杉本美生,茂木春樹, 高柳敏幸, 永田敬, 中西隆造

電子衝突と分子アニオン
原子衝突研究協会第36回年会(新潟, 2011/06/17-19). 201106
高柳敏幸

Theoretical study on the mechanism of double proton transfer and isotope effect in porphycene by path-integral molecular dynamics simulations
第27回化学反応討論会(東京, 2011/06/08-10). ,第27回化学反応討論会講演要旨集:110 201106
吉川武宏,菅原修一, 高柳敏幸, 志賀基之, 立川仁典 (学生ポスター賞受賞)

Quantum dynamics calculations of FH + F and FMu + F reactions
第27回化学反応討論会(東京, 2011/06/08-10),第27回化学反応討論会講演要旨集:105 201106
田中友和, 高柳敏幸

Quantum proton transfer in hydrated sulfuric acid clusters from path-integral molecular dynamics simulations
第27回化学反応討論会(東京, 2011/06/08-10),第27回化学反応討論会講演要旨集:28-29 201106
菅原修一,吉川武宏, 高柳敏幸, 志賀基之, 立川仁典

低エネルギー電子付着による分子解離とアニオン生成（領域1シンポジウム：主題 : 放射線が生体に与える影響 原子分子から生物まで )
日本物理学会第67年次大会(兵庫, 2012/03/24-27) 201103
高柳敏幸

ポルフィセンの二重プロトン移動に関する理論的研究
第4回分子科学討論会2010,第4回分子科学討論会2010要旨集,2010 201009
吉川 武宏,菅原 修一,高柳 敏幸,志賀 基之,立川 仁典

Current status and perspective of chemical reaction dynamics
第26回化学反応討論会,第26回化学反応討論会講演要旨集,2010:62-63 201006
高柳敏幸

Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCl(H2O)4
第26回化学反応討論会,第26回化学反応討論会講演要旨集,2010:156 201006
菅原修一, 吉川武宏, 高柳敏幸, 志賀基之, 立川仁典

Path-integral molecular dynamics simulations of porphycene on semiempirical PM6 potential energy surfaces
第26回化学反応討論会,第26回化学反応討論会講演要旨集,2010:164 201006
吉川武宏, 菅原修一, 高柳敏幸, 志賀基之, 立川仁典

Theoretical study of the H + F2 and Mu + F2 reactions
第26回化学反応討論会,第26回化学反応討論会講演要旨集,2010:91 201006
田中友和, 高柳敏幸

Nuclear quantum effects in helium complex and uracil anion
The 69th Okazaki Conference on “New Frontier in Quantum Chemical Dynamics",The 69th Okazaki Conference on “New Frontier in Quantum Chemical Dynamics":33 201002
高柳敏幸

Quantum dynamics studies of molecules and clusters
XVIIth Symposium on Atomic, Cluster and Surface Physics 2010 (SASP 2010),XVIIth Symposium on Atomic, Cluster and Surface Physics 2010 (SASP 2010) Contributions:80-82 201001
高柳敏幸

Excess electron binding in hydrated clusters
The 3rd International Symposium on "Molecular Theory for Real Systems" 201001
茂木春樹、高柳敏幸

水和クラスターの分子動力学計算
,シンポジウム「化学反応経路探索のニューフロンティア」 200909
高柳敏幸

グリシン-水クラスターについての経路積分分子動力学計算
第3回分子科学討論会 2009 200909
吉川武宏、茂木春樹、柿崎陽、高柳敏幸、志賀基之、立川仁典
名古屋

酸一水クラスターの経路積分分子動力学計算
平成21年度 化学系学協会東北大会,平成21年度 化学系学協会東北大会 プログラムおよび講演予稿集:56 200909
高柳敏幸

Theoretical study of stable helium complex HeBeO
第25回化学反応討論会,第25回化学反応討論会講演要旨集:141 200906
茂木春樹、柿崎陽、高柳敏幸、武次ゆり子、武次徹也、志賀基之
「第25回化学反応討論会」ベストポスター受賞
リポジトリ

Theoretical study of uracil anion
第25回化学反応討論会,第25回化学反応討論会講演要旨集:16-17 200906
Motegi Haruki, Asakura Tomoko, Takayanagi Toshiyuki