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[[活動報告・予告/Annual Reports]]
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*研究室教員 [#l3604580]
-教授 高柳 敏幸[[（研究室Webページ）:http://www.chem.saitama-u.ac.jp/takayanagi-lab/index.html]]
-Researcher ID: [[F-1020-2012:http://www.researcherid.com/rid/F-1020-2012]]
*発表論文 [#z0b2702f]
+"Nuclear Quantum Effects in H&subsc{2}; Adsorption Dynamics on a Small Water Cluster Studied with Ring-Polymer Molecular Dynamics Simulations", H. Suzuki, T. Otomo, K. Ogino, Y. Hashimoto, T. Takayanagi, '''ACS Earth Space Chem.''', ''6'', 1390-1396 (2022)
+"Triplet-quintet spin-crossover efficiency in '''β'''-hydrogen transfer between Fe(C&subsc{2};H&subsc{5};)&super{+}; and HFe(C&subsc{2};H&subsc{4};)&super{+};", T. Murakami, T. Takayanagi, '''Comp. Theo. Chem.''', ''1217'', 113888 (2022)
+"Triplet-quintet spin-crossover efficiency in '''β'''-hydrogen transfer between Fe(C&subsc{2};H&subsc{5};)&super{+}; and HFe(C&subsc{2};H&subsc{4};)&super{+};", T. Murakami, T. Takayanagi, '''Comput. Theor. Chem.''', ''1217'', 113888 (2022)
+"Interstellar Benzene Formation Mechanisms via Acetylene Cyclotrimerization Catalyzed by Fe&super{+}; Attached to Water Ice Clusters: Quantum Chemistry Calculation Study", T. Murakami, T. Takayanagi, '''Molecules''', ''27''(22), 7767 (2022)
+"Ring-Polymer Molecular Dynamics and Kinetics for the H&super{-}; + C&subsc{2};H&subsc{2}; → H&subsc{2}; + C&subsc{2};H&super{-}; Reaction Using the Full-Dimensional Potential Energy Surface", T. Murakami, R. Iida, Y. Hashimoto, Y. Takahashi, S. Takahashi, T. Takayanagi, '''J. Phys. Chem. A''', ''126'', 9244-9258 (2022)
+"Ring-polymer Molecular Dynamics Simulation for the Adsorption of H&subsc{2}; on Ice Clusters (H&subsc{2};O)'''&subsc{n};''' ('''n'''=8, 10, and 12)", T. Murakami, K. Ogino, Y. Hashimoto, T. Takayanagi, '''ChemPhysChem''', ''24'', e202200939 (2023) [Selected as a Cover Feature article].
+"The importance of nuclear dynamics in reaction mechanisms of acetylene cyclotrimerization catalyzed by Fe&super{+};-compounds", T. Murakami, N. Matsumoto, T. Takayanagi, T. Fujihara, '''J. Organomet. Chem.''', ''987-988'', 122643 (2023)
+"Theoretical Calculations of the Thermal Rate Coefficients for the Interstellar NH&subsc{3};&super{+}; + H&subsc{2}; → NH&subsc{4};&super{+};+ H Reaction on a New Δ-Machine Learning Potential Energy Surface", Y. Hashimoto, T. Takayanagi, T. Murakami, '''ACS Earth Space Chem.''', ''7'', 623-631 (2023)
*総説，雑誌（日本語） [#w1f757e7]
*学会発表 [#c8895d7a]
-37&super{th}; Symposium on Chemical Kinetics and Dynamics (Japan, 2022/06/01-03).
--"The potential energy surface fitting by GRRM searching for the H&super{-};+C&subsc{2};H&subsc{2}; → H&subsc{2};+C&subsc{2};H&super{-}; reaction" , (Saitama University) %%%IIDA, Ryusei%%%; HASHIMOTO, Yu; SAITO, Kohei; TAKAYANAGI, Toshiyuki; MURAKAMI, Tatsuhiro [Poster presentation]
--"Ring-polymer molecular dynamics simulations of the interstellar H&subsc{3};&super{+};+CO → H&subsc{2};+HCO&super{+};/HOC&super{+}; reaction" , (Saitama University) %%%HASHIMOTO, Yu%%%; SAITO, Kohei; TAKAYANAGI, Toshiyuki [Poster presentation]
--"Theoretical study of the dissociative photodetachment dynamics of the O&subsc{2};&super{-};・H&subsc{2};O" , (Saitama University) %%%HASHIMOTO, Yu%%%; SAITO, Kohei; TAKAYANAGI, Toshiyuki [Poster presentation]
--"On-the-fly nonadiabatic ONIOM molecular dynamics for the intersystem crossing reaction of the dioxetanone intermediate via the acridinium ester" , (Sophia University&super{1};; Saitama University&super{2};) %%%MURAKAMI, Tatsuhiro%%%&super{2};; NANBU, Shinkoh&super{1};, [Oral presentation]
-XVIth Quantum Reactive Scattering Workshop (Hungary, BaltonFöldvár, 2022/09/04-09).
--"Two-state reactivity in Fe-catalyzed '''β'''-hydrogen elimination of ethyl cation" , (Saitama University&super{1};; Sophia University&super{2};) %%%MURAKAMI, Tatsuhiro%%%&super{1,2};; TAKAYANAGI, Toshiyuki&super{2}; [Oral presentation]
-化学反応経路探索のニューフロンティア2022 (横浜, 2022/09/18).
--"C&subsc{2};O&subsc{4};H&super{-};の光電子脱離による解離反応", (埼玉大院・理工) %%%高橋章将%%%, 橋本ゆう, 齋藤滉平, 高柳敏幸 [ポスター発表].
--"H&super{-};+C&subsc{2};H&subsc{2}; → H&subsc{2};+C&subsc{2};H&super{-};の反応ダイナミクスにおける核の量子効果", (埼玉大院・理工&super{1};, 上智大・理工&super{2};) 村上龍大&super{1,2};, %%%飯田龍聖%%%&super{1};, 橋本ゆう&super{1};, 高橋章将&super{1};, 高橋颯真&super{1};, 高柳敏幸&super{1}; [ポスター発表].
--"Δ-machine learningを利用した高精度ポテンシャル曲面の作成", (埼玉大院・理工&super{1};, 上智大・理工&super{2};) %%%橋本ゆう%%%&super{1};, 飯田龍聖&super{1};, 村上龍大&super{1,2};, 高柳敏幸&super{1}; [ポスター発表].
--"鉄触媒によるエチルカチオンの三重項－五重項間のスピン反転の反応性", (埼玉大院・理工&super{1};, 上智大・理工&super{2};) %%%村上龍大%%%&super{1,2};, 高柳敏幸&super{1}; [口頭発表].
-第16回分子科学討論会 (横浜, 2022/09/19-22).
--"星間氷への水素分子の吸着：核の量子効果を取り入れたMDシミュレーション", (埼玉大院・理工) %%%荻野加暖%%%, 橋本ゆう, 村上龍大, 高柳敏幸 [ポスター発表].
--"プロトン化ギ酸解離反応の分岐比の機械学習", (埼玉大院・理工&super{1};, 埼玉大・理&super{2};) %%%伊吹駿一%%%&super{1};, 橋本ゆう&super{1};, 松本直樹&super{2};, 菊間悠矢&super{2};, 村上龍大&super{1};, 高柳敏幸&super{1}; [ポスター発表].
-Symposium on Next Generation Astrochemistry (Japan, Tokyo, 2022/11/29-12/02).
--"Theoretical astrochemistry based on microscopic processes in the gas and solid phases" , (Saitama University) %%%TAKAYANAGI, Toshiyuki%%% [Oral presentation]
--"Ring-polymer molecular dynamics and kinetics for the H&super{-}; + C&subsc{2};H&subsc{2}; → H&subsc{2}; + C&subsc{2};H&super{-}; reaction using the full-dimensional potential energy surface" , (Saitama University&super{1};; Sophia University&super{2};) %%%MURAKAMI, Tatsuhiro%%%&super{1,2};; IIDA, Ryusei&super{1};, HASHIMOTO, Yu&super{1};, TAKAHASHI, Yukinobu&super{1};, TAKAHASHI Soma&super{1};, TAKAYANAGI, Toshiyuki [Oral presentation]
-第22回大つくば物理化学セミナー (東京，2022/12/10)
--"倍音振動による電子-陽電子対消滅スペクトルへの寄与", (埼玉大院・理工) %%%飯田龍聖%%%, 高柳敏幸 [口頭発表].
--"星間分子 NH&subsc{3};&super{+};+H&subsc{2};→NH&subsc{4};&super{+};+H 反応についての反応速度定数の理論計算", (埼玉大院・理工&super{1};, 上智大・理工&super{2};) %%%橋本ゆう%%%&super{1};, 村上龍大&super{1,2};, 高柳敏幸&super{1}; [口頭発表].
-「次世代アストロケミストリー : 素過程理解に基づく学理の再構築」全体集会 (東京, 2023/3/7-3/9)
--"理論班ミクロ総括", (埼玉大) %%%高柳敏幸%%% [口頭発表].
--"NH&subsc{3};&super{+};+H&subsc{2};→NH&subsc{4};&super{+};+H の反応速度定数の機械学習を活用した理論研究", (埼玉大&super{1};, 上智大・理工&super{2};) 橋本ゆう&super{1};, 高柳敏幸&super{1};, %%%村上龍大%%%&super{1,2}; [口頭発表].
*科学研究費補助金 [#v6c08721]
+令和2-6年度 「気相・固相の反応素過程に基づく中間温度における分子進化モデル」
&br; 研究代表 相川祐理
+令和4-6年度 「スピン反転を含む反応経路自動探索法の開発」
&br; 研究代表 高柳敏幸 &br;（令和4年度 研究経費 2,470千円）
