2018年からの活動を列挙します。

論文

• Selective Borylation of C(sp)−H Bond of Methyl Ethers Catalyzed by Iron Complexes Bearing Anionic Benzene‐Based PCP‐Pincer Ligands
  S. Kuriyama, Y. Suga, K. Sakata*, Y. Nishibayashi*
  ChemistryEurope, e202400100 (2025).
• Theoretical Study on the Internal Conversion Decay Pathways of Bithiophene-Fused Isoquinolines
  T. Yoshikawa*, A. Inoue, K. Aoyama Y. Ikabata, T. Sawano, R. Takeuchi, K. Sakata
  J. Phys. Chem. A, 129, 744 (2025).
• Excitation Configuration Analysis for Divide-and-Conquer Excited-State Calculation Method using Dynamical Polarizability
  R. Nishimura, T. Yoshikawa, K. Sakata, H. Nakai*
  J. Chem. Phys., 160, 244103 (2024).
• Iridium-Catalyzed [2 + 2 + 2] Cycloaddition of Bithiophen-Linked Diynes with Nitriles: Scope and Mechanistic Study with Quantum Chemical Calculation
  T. Sawano, K. Urasawa, R. Sugiura, K. Aoyama, K. Sugahara, K. Tanaka, H. Hosaka, M. Kaneko, Y. Yoshida, E. Ishikawa, T. Yoshikawa, K. Sakata*, R. Takeuchi*
  J. Org. Chem., 89, 9473-9487 (2024)..
• Zinc chloride-catalyzed Grignard addition reaction of aromatic nitriles
  M. Hatano*, K. Kuwano, R. Asukai, A. Nagayoshi, H. Hoshihara, T. Hirata, M. Umezawa, S. Tsubaki, T. Yoshikawa*,K. Sakata*
  Chem. Sci., 14, 8569-8577 (2024).
• Leveraging the Stereochemical Complexity of Octahedral Diastereomeric-at-Metal Catalysts to Unlock Regio-, Diastereo-, and Enantioselectivity in Alcohol-Mediated C–C Couplings via Hydrogen Transfer
  J. Z. Shezaf, C. G. Santana, E. Ortiz, C. C. Meyer, P. Liu, K. Sakata, K.-W. Huang, M. J. Krische*
  J. Am. Chem. Soc., 146, 7905-7914 (2024).
• Electrochemical ammonia oxidation catalyzed by ruthenium complexes: investigation of substituent effect of axial pyridine ligands
  H. Toda, R. Kanega, T. Yano, T. Yoshikawa, S. Kuriyama, Y. Himeda, K. Sakata*, Y. Nishibayashi*
  Chem. Lett., 53, upae040 (2024). [Editor's Choice]
• Boron Trifluoride-Mediated Domino Dehydration/Electrophilic Cyclization of Silylalkynols Leading to 2,3-Fused Tricyclic Benzofulvenes
  T. Okitsu*, T. Yoshikawa*, M. Morohashi, K. Aoki, T. Yakurak K. Sakata, M. Hatano
  Org. Lett., 26, 1652-1656 (2024).
• Quantum Chemical Study of the Cycloaddition Reaction of Tropone with 1,1-Diethoxyethene Catalyzed by B(C6F5)3 or BPh3
  K. Sakata*, S. Suzuki, T. Sugimoto, T. Yoshikawa
  ACS Omega, 8, 30410-30420 (2023).
• Chiral-at-Ruthenium-SEGPHOS Catalysts Display Diastereomer-Dependent Regioselectivity: Enantioselective Isoprene-Mediated Carbonyl tert-Prenylation via Halide Counterion Effects.
  J. Z. Shezaf, C. G. Santana, C. Saludares, E. S. Briceno, K. Sakata*, M. J. Krische*
  J. Am. Chem. Soc., 145, 18676-18683 (2023).
• Catalytic Ammonia Oxidation Using Ammonia Solution under Electrochemical Conditions: Investigation on Axial Ligand of Ruthenium Catalysts.
  H. Toda, K. Kuroki, R. Kanega, T. Yano, T. Yoshikawa, S. Kuriyama, Y. Himeda, K. Sakata＊, and Y. Nishibayashi＊
  Bull. Chem. Soc. Jpn., 96, 980-988 (2023).
• 2,2′-Biphenol-Derived Phosphoric Acid Catalyst for the Dehydrative Esterification of Carboxylic Acids with Alcohols.
  M. Hatano*, C. Nishioka, A. Mimura, R. Kimura, Y. Okuda,T.Yamada, K. Sakata*
  Synlett, 34, (2023).
• Unveiling controlling factors of the S0/S1 minimum-energy conical intersection (3): Frozen orbital analysis based on the spin-flip theory.
  T. Yoshikawa*, Y. Ikabata*, H. Nakai, K. Ogawa, K. Sakata
  J. Chem. Phys., 20, 204116-1-14 (2023).
• Interplay of diruthenium catalyst in controlling enantioselective propargylic substitution reactions with visible light-generated alkyl radicals.
  Y. Zhang, Y. Tanabe, S. Kuriyama, K. Sakata*, Y. Nishibayashi*
  Nature comm., 14, 859-1-16 (2023).
• Iridium-Catalyzed Branch-Selective Hydroalkylation of Simple Alkenes with Malonic Amides and Malonic Esters
  T. Sawano, M. Ono, A. Iwasa, M. Hayase, J. Funatsuki, A. Sugiyama, E. Ishikawa, T. Yoshikawa, K. Sakata*, and R. Takeuchi*
  J. Org. Chem., 88, 1545-1559 (2023).
• Effect of Propargylic Substituents on Enantioselectivity and Reactivity in Ruthenium-Catalyzed Propargylic Substitution Reactions: A DFT Study
  K. Sakata*, Y. Uehara, S.Kohara, T. Yoshikawa Y. Nishibayashi
  ACS Omega, 7, 36634-36642 (2022).
• Quantum Algorithm of the Divide-and-Conquer Unitary Coupled Cluster Method with a Variational Quantum Eigensolver
  T. Yoshikawa, T. Takanashi, H. Nakaii*
  J. Chem. Theor. Comp., 18, 5360-5273 (2022).
• Ruthenium‐ and Copper‐Catalyzed Propargylic Substitution Reactions of Propargylic Alcohol Derivatives with Hydrazones
  S. Liu, Y. Tanabe, S. Kuriyama, K. Sakata*, Y. Nishibayashii*
  Chem. Eur. J., 27, 15650-15659 (2021).
• Enantioselectivity in Ruthenium‐Catalyzed Propargylic Substitution Reactions of Propargylic Alcohols with Acetone: A DFT Study
  K. Sakata*, Y. Goto, T. Yoshikawa Y. Nishibayashi
  Chem. Asian J., 16, 3760-3766 (2021).
• Manganese-Catalyzed Ammonia Oxidation into Dinitrogen Chemical or Electrochemical Conditions
  H. Toda, K. Kuroki, R. Kanega, S. Kuriyama, K. Nakajima, Y. Himeda, K. Sakata*, and Y. Nishibayashi*
  ChemPlusChem, 60, 1511-1516 (2021).
• Ruthenium-Catalyzed Enantioselective Propargylic Phosphinylation of Propargylic Alcohols with Phosphine Oxides
  S. Liu, Y. Tanabe, S. Kuriyama, K. Sakata*, and Y. Nishibayashi*
  Angew. Chem. Int. Ed., 60, 11231-11236 (2021).
• Trajectory surface hopping approach to condensed-phase nonradiative relaxation dynamics using divide-and-conquer type spin-flip time-dependent density-functional tight-binding
  H. Uratani, T. Yoshikawa, and H. Nakai*
  J. Chem. Theory Comput., 17, 1290-1300 (2021).
  
• Roles of Lewis Acid Catalysts in Diels−Alder Reactions between Cyclopentadiene and Methyl Acrylate
  K. Sakata*, and H. Fujimoto
  ChemistryOpen, 9, 662-666 (2020).
  
• Regioselectivity in the Iridium-Catalyzed [2 + 2 + 2] Cycloaddition of Unsymmetrical α,ω-Diynes with Nitrile: A DFT Study
  K. Sakata*, S. Shimada, and R. Takeuchi
  Organometallics, 39, 2091-2101 (2020).
  
• Ruthenium-Catalyzed Propargylic Reduction of Propargylic Alcohols with Hantzsch Ester
  H. Ding, K. Sakata*, S. Kuriyama, and Y. Nishibayashi*
  Organometallics, 39, 2130-2134 (2020).
• Machine-learned electron correlation model based on frozen core approximation
  Y. Ikabata, R. Fujisawa, J. Seino, T. Yoshikawa, and H. Nakai*
  J. Chem. Phys., 153, 184108-1-13 (2020).
• Fast nonadiabatic molecular dynamics via spin-flip time-dependent density-functional tight-binding approach: Application to nonradiative relaxation of tetraphenylethylene with locked rings
  H. Uratani, T. Morioka, T. Yoshikawa, and H. Nakai*
  J. Chem. Theory Comput., 16, 7299-7313 (2020).
  
• Total Synthesis of (-)-Graminin A Based on Asymmetric Cyclization Carbonylation of Propargyl Acetate
  Y. Ito, T. Kusakabe, Y. D. Dhage, K. Takahashi, K. Sakata, H. Sasai, and K. Kato*
  J. Org. Chem., 84, 16268-16277 (2019).
  
• Copper-Catalyzed [3+2] Cycloaddition Reactions of Isocyanoacetates with Phosphaalkynes to Prepare 1,3-Azaphospholes
  W. Liang, K. Nakajima*, K. Sakata*, and Y. Nishibayashi*
  Angew. Chem. Int. Ed., 58, 1168-1173 (2019).
  
• Ruthenium-Catalysed Oxidative Conversion of Ammonia into Dinitrogen
  H. Toda, K. Nakajima, K. Sakata*, and Y. Nishibayashi*
  Nature Chem., 11, 702-709 (2019).
  
• UVA- and Visible Light-Mediated Generation of Carbon Radicals from Organochlorides Using Non-metal Photocatalyst
  R. Matsubara*, T. Yabuta, U. Md Idros, M. Hayashi, F. Ema, Y. Kobori, and K. Sakata
  J. Org. Chem., 83, 9381-9390 (2018).
  
• Force Constant Decomposition for Penta-coordinated XCH3Cl2 (X=C, Si, Ge) Structures
  K. Sakata*
  J. Comput. Chem., 39, 1544-1550 (2018).

総説等

• 手で解く量子化学III第二量子化・ダイアグラム偏
  中井 浩巳,吉川 武司, 丸善出版（2025）
• 動的分極率を用いた励起状態計算における励起配置解析
  西村 龍星, 吉川 武司, 坂田 健,中井 浩巳
  J. Comput. Chem. Jpn., 23, 62-64 (2024).
• スピン反転凍結軌道解析を用いた円錐交差構造の支配因子に関する理論的研究
  五十幡 康弘, 吉川 武司, 中井 浩巳, 小川 賢太郎, 坂田 健
  J. Comput. Chem. Jpn., 22, 41-49 (2023).
• Divide-and-Conquer Linear-Scaling Quantum Chemical Computations
  H. Nakai* M. Kobayashi, T. Yoshikawa, J. Seino, Y. Ikabata and Y.Nishimura
  J. Phys. Chem. A, 127, 589-618 (2023).
• ルイス酸触媒を用いた有機変換反応に関する量子化学的研究
  坂田 健
  有機合成化学協会誌, 80, 115-125 (2022).
• Mechanism and Reactivity of Catalytic Propargylic Substitution Reactions via Metal-Allenylidene Intermediates: A Theoretical Perspective
  K. Sakata*, and Y. Nishibayashi*
  Catal. Sci. Technol., 8, 12-25 (2018). [Selected as cover picture.]