108 | Reactivity Prediction through Quantum Chemical CalculationsS. Maeda, Y. Harabuchi, T. Hasegawa, K. Suzuki, T. MitaAsiaChem, 2021, 2, 56-63. |
107 | Cyclodextrins with Multiple Pyrenyl Groups: An Approach to Organic Molecules Exhibiting Bright Excimer Circularly Polarized LuminescenceH. Shigemitsu, K. Kawakami, Y. Nagata, R. Kajiwara, S. Yamada, T. Mori, T. KidaAngew. Chem. Int. Edit., 2021, 61, e202114700 |
106 | Pt(II)-Chiral Diene-Catalyzed Enantioselective Formal [4 + 2] Cycloaddition Initiated by C–C Bond Cleavage and Elucidation of a Pt(II)/(IV) cycle by DFT CalculationsT. Shibata, T. Shibata, S. Nishibe, H.Takano, S. MaedaOrg. Chem. Front. , 2021, 8, 6985
-6991
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105 | Alkali Metal Fluorides in Fluorinated Alcohols: Fundamental Properties and Applications to Electrochemical FluorinationN. Shida, H. Takenaka, A. Gotou,, T, Isogai, A. Yamauchi, Y. Kishikawa, Y. Nagata, I. Tomita, T. Fuchigami, Shinsuke InagiJ. Org. Chem., 2021, 86, 16128-16133. |
104 | Synthesis and Absorption Properties of Long AcenoacenesA. Jančařík, D. Mildner, Y. Nagata, M. Banasiewicz, J. Olas, B. Kozankiewicz, J. Holec, A. GourdonChem.-Eur. J., 2021, 27, 12388-12394
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103 | Combined Graph/Relational Database Management System for Calculated Chemical Reaction Pathway DataT. Gimadiev, R. Nugmanov, D. Batyrshin, T. Madzhidov, S. Maeda, P. Sidorov, A. VarnekJ. Chem. Inf. Model., 2021, 61, 554-559. |
102 | Mechanochemical synthesis of magnesium-based carbon nucleophiles in air and their use in organic synthesisR. Takahashi, A. Hu, P. Gao, Y. Gao, Y. Pang, T. Seo, J. Jiang, S. Maeda, H. Takaya, K. Kubota, H. ItoNat. Commun., 2021, 12, 6691 |
101 | Factors to influence low-temperature performance of supported Mn–Na2WO4 in oxidative coupling of methaneT.N.Ngyuyen, K.Seenivasan, S.Nakanowatari, P. Mohan, T.T.P.Nhat, S. Nishimura, K. Takahashi, T.TaniikeMol. Catal., 2021 |
100 | Carboxylation of a Palladacycle Formed via C(sp3)–H Activation: Theory-Driven Reaction DesignW. Kanna, Y. Harabuchi, H.Takano, H. Hayashi, S. Maeda, T. MitaChem. Asian J., 2021 |
99 | Anthraquinodimethane Ring-flip in Sterically Congested Alkenes: Isolation of Isomer and Elucidation of Intermediate through Experimental and Theoretical ApproachY. Ishigaki, T. Tadokoro, Y. Harabuchi, Y. Hayashi, S. Maeda, T. SuzukiBull. Chem. Soc. Jpn., 2021 |
98 | Radical Difunctionalization of Gaseous Ethylene Guided by Quantum Chemical Calculations: Selective Incorporation of Two Molecules of EthyleneH.Takano, Y. You, H. Hayashi, Y. Harabuchi, S. Maeda, T. MitaAcs Omega, 2021, 6, 33846-33854. |
97 | Switching the relaxation pathway by steric effects in conjugated dienesT. Tentaku, R. Atobe, T. Tsutsumi, S. Sato, Y. Harabuchi, T. Taketsugu, T. SekikawaJ. Phys. Chem. B, 2021 |
96 | SubMo-GNN: Property- and Structure-Aware Diverse Molecular Selection with Representation Learning and Mathematical Diverse-Selection FrameworkT. Nakamura, S. Sakaue, K. Fujii, Y. Harabuchi, S. Maeda, S. IwataIn Review, 2021 |
95 | Quantum chemical calculations to trace back reaction paths for the prediction of reactantsY. Sumiya, Y. Harabuchi, Y. Nagata, S. MaedaChemRxiv, 2021, Submitted, Preprint is available at ChemRxiv. |
94 | A dataset of computational reaction barriers for the Claisen rearrangement: Chemical and numerical analysisH. Okada, S. MaedaMol. Infom., 2021 |
93 | A reaction route network for methanol decomposition on a Pt(111) surfaceK. Sugiyama, K. Saita, S. MaedaJ. Comput. Chem., 2021 |
92 | Pincer-Type Phosphorus Compounds with Boryl-Pendant and Application in Catalytic H-2 Generation from Ammonia-Borane: A Theoretical StudyD. Yang, P. Bao, Z. Yang, Z. Chen, S. Sakaki, S. Maeda, G. X. ZengChemCatChem, 2021, 13 |
91 | Constructing catalyst knowledge networks from catalyst big data in oxidative coupling of methane for designing catalystsL. Takahashi, T.N.Ngyuyen, S.Nakanowatari, A. Fujiwara, T.Taniike, K. TakahashiChem. Sci., 2021 |
90 | Catalysis Gene Expression Profiling: Sequencing and Designing CatalystsK. Takahashi, J.Fujima, I. Miyazato, S.Nakanowatari, A. Fujiwara, T.N.Ngyuyen, T.Taniike, L. TakahashiJ. Phys. Chem. Lett., 2021, 12, 7335-7341. |
89 | Quick approach for optimization of monodisperse microsphere synthesis with a knowledge sharing strategy powered by machine learningX. Zhang, Y. Li, Y. Feng, J. Guo, K. Takahashi, C. WangChem. Phys. Lett., 2021, 780, 139808 |
88 | Extraction of catalyst design heuristics from random catalyst dataset and their utilization in catalyst development for oxidative coupling of methaneS.Nakanowatari, T.N.Ngyuyen, H.Chikuma, A. Fujiwara, K.Seenivasan, A.Thakur, L. Takahashi, K. Takahashi, T.TaniikeChemCatChem, 2021, 21, 3262-3269. |
87 | Catalytic Oxidation of Methane to Methanol over Cu-CHA with Molecular OxygenA.Hirayama, Y. Tsuchimura, H. Yoshida, M. Machida, S. Nishimura, K. Kato, K. Takahashi, J. OhyamaCatal. Sci. Technol., 2021 |
86 | Mining hydroformylation in complex reaction network via graph theoryK. Takahashi, S. MaedaRSC Adv., 2021, 11, 23235-23240. |
85 | Mechanism of 2,6-Dichloro-4,4’-bipyridine-Catalyzed Diboration of Pyrazines Involving a Bipyridine-Stabilized Boryl RadicalT. Ohmura, Y. Morimasa, T. Ichino, Y. Miyake, Y. Murata, M. Suginome, K. Tajima, T. Taketsugu, S. MaedaBull. Chem. Soc. Jpn., 2021 |
84 | Introduction of a Luminophore into Generic Polymers via Mechanoradical Coupling with a Prefluorescent ReagentK. Kubota, N. Toyoshima, D. Miura, J. Jiang, S. Maeda, M. Jin, H. ItoAngew. Chem. Int. Ed. Engl., 2021 |
83 | Observation of Borane–Olefin Proximity Interaction Governing the Structure and Reactivity of Boron‐Containing MacrocyclesY. Murata, K. Matsunagi, J. Kashida, Y. Shoji, O. Cihan, S. Maeda, T. FukushimaAngew. Chem. Int. Ed. Engl., 2021 |
82 | Non‐adiabatic dynamic of atmospheric unimolecular photochemical reactions of 4,4‐difluoro‐crotonaldehyde using TD‐DFT and TSH approachesP. J. Castro, S. Maeda, K. MorokumaInt. J. Quantum Chem., 2021 |
81 | Targeted 1,3-dipolar cycloaddition with acrolein for cancer prodrug activationA. R. Pradipta, P. Ahmadi, K. Terashima, K. Muguruma, M. Fujii, T. Ichino, S. Maeda, K. TanakaChem. Sci., 2021, 12, 5438-5449. |
80 | Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force.S. Maeda, Y. HarabuchiWIREs Comput. Mol. Sci., 2021, 11, e1538 |
79 | Synthesis of Difluoroglycine Derivatives from Amines, Difluorocarbene, and CO2: Computational Design, Scope, and ApplicationH. Hayashi, H.Takano, H.Katsuyama, Y. Harabuchi, S. Maeda, T. MitaChem. Eur. J., 2021 |
78 | Catalytic Direct Oxidation of Methane to Methanol by Redox of Copper Mordenite J. Ohyama, A.Hirayama, Y. Tsuchimura, N.Kondo, H. Yoshida, M. Machida, S. Nishimura, K. Kato, I. Miyazato, K. TakahashiCatal. Sci. Technol., 2021 |
77 | Silane- and peroxide-free hydrogen atom transfer hydrogenation using ascorbic acid and cobalt-photoredox dual catalysisY. Kamei, Y. Seino, Y. Yamaguchi, T. Yoshino, S. Maeda, M. Kojima, S. MatsunagaNat. Commun., 2021, 12, 966 |
76 | Data science assisted investigation of catalytically active copper hydrate in zeolites for direct oxidation of methane to methanol using H2O2J. Ohyama, A.Hirayama, N.Kondo, H. Yoshida, M. Machida, S. Nishimura, K.Hirai, I. Miyazato, K. TakahashiSci. Rep, 2021, 11, 2067 |
75 | Combined Graph/Relational Database Management System for Calculated Chemical Reaction Pathway DataT. Gimadiev, R. Nugmanov, D. Batyrshin, T. Madzhidov, S. Maeda, P. Sidorov, A. VarnekJ. Chem. Inf. Model., 2021, 61, 554-559. |
74 | Substitution effect on the nonradiative decay and trans → cis photoisomerization route: a guideline to develop efficient cinnamate-based sunscreensS. Kinoshita, Y. Harabuchi, Y. Inokuchi, S. Maeda, M. Ehara, K. Yamazaki, T. EbataPhys. Chem. Chem. Phys., 2021, 23, 834-845. |
73 | Learning Catalyst Design Based on Bias-Free Data Set for Oxidative Coupling of MethaneT.N.Ngyuyen, S.Nakanowatari, T.T.P.Nhat, A.Thakur, L. Takahashi, K. Takahashi, T.TaniikeAcs Catalysis, 2021, 11, 1797-1809. |
72 | Representing the Methane Oxidation Reaction via Linking First-Principles Calculations and Experiment with Graph TheoryL. Takahashi, J. Ohyama, S. Nishimura, K. TakahashiJ. Phys. Chem. Lett., 2021, 12, 558-568. |
71 | Representing Catalytic and Processing Space in Methane Oxidation Reaction via Multioutput Machine LearningI. Miyazato, T.N.Ngyuyen, L. Takahashi, T.Taniike, K. TakahashiJ. Phys. Chem. Lett., 2021, 12, 808-814. |
70 | Chemoselective Cleavage of Si−C(sp3) Bonds in Unactivated Tetraalkylsilanes Using Iodine Tris(trifluoroacetate)K. Matsuoka, N. Konami, M. Kojima, T. Mita, K. Suzuki, S. Maeda, T. Yoshino, S. MatsunagaJ. Am. Chem. Soc., 2021, 143, 103-108. |
69 | Direct Design of Catalysts in Oxidative Coupling of Methane via High‐Throughput Experiment and Deep LearningK. Sugiyama, T.N.Ngyuyen, S.Nakanowatari, I. Miyazato, T.Taniike, K. TakahashiChemCatChem, 2021, 13, 952-957. |
68 | Direct Design of Active Catalysts for Low Temperature Oxidative Coupling of Methane via Machine Learning and Data Mining J. Ohyama, T.Kinoshita, E.Funada, H. Yoshida, M. Machida, S. Nishimura, T. Uno, J.Fujima, I. Miyazato, L. Takahashi, K. TakahashiCatal. Sci. Technol., 2021, 11, 524-530. |