2022: Publication list: 28 件

132	A theory-driven synthesis of symmetric and unsymmetric 1,2-bis(diphenylphosphino)ethane analogues via radical difunctionalization of ethylene H.Takano, H.Katsuyama, H. Hayashi, W. Kanna, Y. Harabuchi, S. Maeda, T. Mita Nat. Commun., 2022
131	Theoretical Investigation of Knowles Hydroamination Based on Systematic Exploration of Oxidation/Reduction Pathways for Photoredox-Catalyzed Radical Process Y. Harabuchi, H. Hayashi, H.Takano, T. Mita, S. Maeda Angew. Chem. Int. Ed. Engl., 2022
130	On accelerating reaction optimization using computational Gibbs energy barriers: A numerical consideration utilizing a computational dataset H. Okada, S. Maeda ChemRxiv, 2022, Submitted, Preprint is available at ChemRxiv.
129	Oxyl Character and Methane Hydroxylation Mechanism in Heterometallic M(O)Co3O4 Cubanes (M = Cr, Mn, Fe, Mo, Tc, Ru, and Rh) B. B. Skjelstad, T. Helgaker, S. Maeda, D. Balcells Acs Catalysis, 2022, 12
128	Delayed fluorescence from inverted singlet and triplet excited states N. Aizawa, Y.-J. Pu, Y. Harabuchi, A. Nihonyanagi, R. Ibuka, H. Inuzuka, B. Dhara, Y. Koyama, K. Nakayama, S. Maeda, F. Araoka, D. Miyajima Nature, 2022, 609, 502-506.
127	Designing Catalyst Descriptors for Machine Learning in Oxidative Coupling of Methane S. Ishioka, A. Fujiwara, S.Nakanowatari, L. Takahashi, T.Taniike, K. Takahashi Acs Catalysis, 2022, 12, 11541-11546.
126	Theoretical Study of Carbon Isotope Effects in the Nonclassical Carbonyl Cation CO/[M(CO)n]+ (M = Cu, Ag, Au; n = 1-4) Y. Ono, T. Tsutsumi, Y. Harabuchi, T. Taketsugu Chem. Phys. Lett., 2022, 806, 140008
125	Synthesis of Heterogeneous Catalysts in Catalyst Informatics to Bridge Experiment and High-Throughput Calculation K. Takahashi, L. Takahashi, S.D.L, T.Kinoshita, S. Nishimura, J. Ohyama J. Am. Chem. Soc., 2022, 144, 34-15735.
124	In silico reaction screening with difluorocarbene for N-difluoroalkylative dearomatization of pyridines H. Hayashi, H.Katsuyama, H.Takano, Y. Harabuchi, S. Maeda, T. Mita Nat. Synth., 2022
123	Mechanochemically Generated Calcium‐Based Heavy Grignard Reagents and Their Application to Carbon–Carbon Bond‐Forming Reactions P. Gao, J. Jiang, S. Maeda, K. Kubota, H. Ito Angew. Chem. Int. Ed. Engl., 2022, 61, e202207118
122	An energy decomposition and extrapolation scheme for evaluating electron transfer rate constants: A case study on electron self-exchange reactions of transition metal complexes A. Mutsuji, K. Saita, S. Maeda ChemRxiv, 2022, Submitted, Preprint is available at ChemRxiv.
121	Multistructural microiteration combined with QM/MM-ONIOM electrostatic embedding K. Suzuki, S. Maeda Phys. Chem. Chem. Phys., 2022, 24, 16762-16773.
120	Designing transformer oil immersion cooling servers for machine learning and first principle calculations K. Takahashi, I. Miyazato, S. Maeda, L. Takahashi PLOS ONE, 2022, 17, 5-e0266880.
119	Synthesis of Symmetric/Unsymmetric DPPE Derivatives via the Radical Difunctionalization of Ethylene: A Theory-Driven Approach H.Takano, H.Katsuyama, H. Hayashi, W. Kanna, Y. Harabuchi, S. Maeda, T. Mita ChemRxiv, 2022, Submitted, Preprint is available at ChemRxiv.
118	Quantum Chemical Calculations to Trace Back Reaction Paths for the Prediction of Reactants Y. Sumiya, Y. Harabuchi, Y. Nagata, S. Maeda JACS Au, 2022, 2, 1181-1188.
117	Machine Learning-Aided Catalyst Modification in Oxidative Coupling of Methane via Manganese Promoter S. Nishimura, J. Ohyama, X. Li, I. Miyazato, T.Taniike, K. Takahashi Ind. Eng. Chem. Res., 2022
116	Enhancement of the mechanical and thermal transport properties of carbon nanotube yarns by boundary structure modulation R.Shikata, H. Suzuki, Y.Hayashi, T. Hasegawa, Y. Shigeeda, H. Inoue, W. Yajima, J. Kametaka, M. Maetani, Y. Tanaka, T. Nishikawa, S. Maeda, Y. Hayashi, M. Hada Nanotechnology, 2022, 33, 235707
115	Leveraging Algorithmic Search in Quantum Chemical Reaction Path Finding A. Nakao, Y. Harabuchi, S. Maeda, K. Tsuda Phys. Chem. Chem. Phys., 2022, 24, 10305-10310.
114	Virtual Ligand-Assisted Screening Strategy to Discover Enabling Ligands for Transition Metal Catalysis W.Matsuoka, Y. Harabuchi, S. Maeda Acs Catalysis, 2022, 12, 3752-3695.
113	Electrochemical Dearomative Dicarboxylation of Heterocycles with Highly Negative Reduction Potentials Y.You, W. Kanna, H.Takano, H. Hayashi, S. Maeda, T. Mita J. Am. Chem. Soc., 2022, 144, 3685-3695.
112	Azo-Crosslinked Double-Network Hydrogels Enabling Highly Efficient Mechanoradical Generation Z. J. Wang, J. Jiang, Q. Mu, S. Maeda, T. Nakajima, J. P. Gong J. Am. Chem. Soc., 2022, 144, 3154-3161.
111	High-Throughput Screening and Literature Data Driven Machine Learning Assisting Investigation of Multi-component La2O3-based Catalysts for Oxidative Coupling of Methane S. Nishimura, S.D.L, I. Miyazato, J.Fujima, T.Taniike, J. Ohyama, K. Takahashi Catal. Sci. Technol., 2022
110	Relationships among the Catalytic Performance, Redox Activity, and Structure of Cu-CHA Catalysts for the Direct Oxidation of Methane to Methanol Investigated Using In Situ XAFS and UV–Vis Spectroscopies J. Ohyama, Y. Tsuchimura, A.Hirayama, H. Iwai, H. Yoshida, M. Machida, S. Nishimura, K. Kato, K. Takahashi Acs Catalysis, 2022, 12, 2454-2462.
109	Selective Oxidation of Methane to Formaldehyde over a Silica-Supported Cobalt Single-Atom Catalyst J. Ohyama, D. Abe, A.Hirayama, H. Iwai, Y. Tsuchimura, K.Sakamoto, M. Irikura, Y. Nakamura, H. Yoshida, M. Machida, S. Nishimura, T. Yamamoto, S. Matsumura, K. Takahashi J. Phys. Chem. C, 2022, 126, 1785-1792.
108	Selecting molecules with diverse structures and properties by maximizing submodular functions of descriptors learned with graph neural networks T. Nakamura, S. Sakaue, K. Fujii, Y. Harabuchi, S. Maeda, S. Iwata Sci. Rep, 2022, 12, 1124
107	Kinetic Analysis of a Reaction Path Network Including Ambimodal Transition States: A Case Study of an Intramolecular Diels–Alder Reaction T. Ito, S. Maeda, Y. Harabuchi J. Chem. Theory Comput., 2022
106	Preparative-scale Synthesis of Nonacene A. Jančařík, J. Holec, Y. Nagata, M. Šámal, A. Gourdon Nat. Commun., 2022, 13, 223
105	Designing two-dimensional dodecagonal boron nitride H. Suzuki, I. Miyazato, T. Hussian, F. Ersan, S. Maeda, K. Takahashi CrystEngComm, 2022, 24, 471-474.

2021: Publication list: 39 件

104	Reactivity Prediction through Quantum Chemical Calculations S. Maeda, Y. Harabuchi, T. Hasegawa, K. Suzuki, T. Mita AsiaChem, 2021, 2, 56-63.
103	Mechanochemical synthesis of magnesium-based carbon nucleophiles in air and their use in organic synthesis R. Takahashi, A. Hu, P. Gao, Y. Gao, Y. Pang, T. Seo, J. Jiang, S. Maeda, H. Takaya, K. Kubota, H. Ito Nat. Commun., 2021, 12, 6691
102	Cyclodextrins with Multiple Pyrenyl Groups: An Approach to Organic Molecules Exhibiting Bright Excimer Circularly Polarized Luminescence H. Shigemitsu, K. Kawakami, Y. Nagata, R. Kajiwara, S. Yamada, T. Mori, T. Kida Angew. Chem. Int. Edit., 2021, 61, e202114700
101	Factors to influence low-temperature performance of supported Mn–Na2WO4 in oxidative coupling of methane T.N.Ngyuyen, K.Seenivasan, S.Nakanowatari, P. Mohan, T.T.P.Nhat, S. Nishimura, K. Takahashi, T.Taniike Mol. Catal., 2021
100	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 Calculations T. Shibata, T. Shibata, S. Nishibe, H.Takano, S. Maeda Org. Chem. Front. , 2021, 8, 6985 -6991 .
99	Radical Difunctionalization of Gaseous Ethylene Guided by Quantum Chemical Calculations: Selective Incorporation of Two Molecules of Ethylene H.Takano, Y. You, H. Hayashi, Y. Harabuchi, S. Maeda, T. Mita Acs Omega, 2021, 6, 33846-33854.
98	Anthraquinodimethane Ring-flip in Sterically Congested Alkenes: Isolation of Isomer and Elucidation of Intermediate through Experimental and Theoretical Approach Y. Ishigaki, T. Tadokoro, Y. Harabuchi, Y. Hayashi, S. Maeda, T. Suzuki Bull. Chem. Soc. Jpn., 2021
97	Carboxylation of a Palladacycle Formed via C(sp3)–H Activation: Theory-Driven Reaction Design W. Kanna, Y. Harabuchi, H.Takano, H. Hayashi, S. Maeda, T. Mita Chem. Asian J., 2021
96	A dataset of computational reaction barriers for the Claisen rearrangement: Chemical and numerical analysis H. Okada, S. Maeda Mol. Infom., 2021
95	Constructing catalyst knowledge networks from catalyst big data in oxidative coupling of methane for designing catalysts L. Takahashi, T.N.Ngyuyen, S.Nakanowatari, A. Fujiwara, T.Taniike, K. Takahashi Chem. Sci., 2021
94	Switching the relaxation pathway by steric effects in conjugated dienes T. Tentaku, R. Atobe, T. Tsutsumi, S. Sato, Y. Harabuchi, T. Taketsugu, T. Sekikawa J. Phys. Chem. B, 2021
93	A reaction route network for methanol decomposition on a Pt(111) surface K. Sugiyama, K. Saita, S. Maeda J. Comput. Chem., 2021
92	Catalysis Gene Expression Profiling: Sequencing and Designing Catalysts K. Takahashi, J.Fujima, I. Miyazato, S.Nakanowatari, A. Fujiwara, T.N.Ngyuyen, T.Taniike, L. Takahashi J. Phys. Chem. Lett., 2021, 12, 7335-7341.
91	Pincer-Type Phosphorus Compounds with Boryl-Pendant and Application in Catalytic H-2 Generation from Ammonia-Borane: A Theoretical Study D. Yang, P. Bao, Z. Yang, Z. Chen, S. Sakaki, S. Maeda, G. X. Zeng ChemCatChem, 2021, 13
90	Quick approach for optimization of monodisperse microsphere synthesis with a knowledge sharing strategy powered by machine learning X. Zhang, Y. Li, Y. Feng, J. Guo, K. Takahashi, C. Wang Chem. Phys. Lett., 2021, 780, 139808
89	Extraction of catalyst design heuristics from random catalyst dataset and their utilization in catalyst development for oxidative coupling of methane S.Nakanowatari, T.N.Ngyuyen, H.Chikuma, A. Fujiwara, K.Seenivasan, A.Thakur, L. Takahashi, K. Takahashi, T.Taniike ChemCatChem, 2021, 21, 3262-3269.
88	Catalytic Oxidation of Methane to Methanol over Cu-CHA with Molecular Oxygen A.Hirayama, Y. Tsuchimura, H. Yoshida, M. Machida, S. Nishimura, K. Kato, K. Takahashi, J. Ohyama Catal. Sci. Technol., 2021
87	Alkali Metal Fluorides in Fluorinated Alcohols: Fundamental Properties and Applications to Electrochemical Fluorination N. Shida, H. Takenaka, A. Gotou,, T, Isogai, A. Yamauchi, Y. Kishikawa, Y. Nagata, I. Tomita, T. Fuchigami, Shinsuke Inagi J. Org. Chem., 2021, 86, 16128-16133.
86	Mining hydroformylation in complex reaction network via graph theory K. Takahashi, S. Maeda RSC Adv., 2021, 11, 23235-23240.
85	Synthesis and Absorption Properties of Long Acenoacenes A. Jančařík, D. Mildner, Y. Nagata, M. Banasiewicz, J. Olas, B. Kozankiewicz, J. Holec, A. Gourdon Chem.-Eur. J., 2021, 27, 12388-12394 .
84	Mechanism of 2,6-Dichloro-4,4’-bipyridine-Catalyzed Diboration of Pyrazines Involving a Bipyridine-Stabilized Boryl Radical T. Ohmura, Y. Morimasa, T. Ichino, Y. Miyake, Y. Murata, M. Suginome, K. Tajima, T. Taketsugu, S. Maeda Bull. Chem. Soc. Jpn., 2021
83	Unveiling gas‐phase oxidative coupling of methane via data analysis S. Ishioka, I. Miyazato, L. Takahashi, T.N.Ngyuyen, T.Taniike, K. Takahashi J. Comput. Chem., 2021, 42, 1447-1451.
82	Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force. S. Maeda, Y. Harabuchi WIREs Comput. Mol. Sci., 2021, 11, e1538
81	Synthesis of Difluoroglycine Derivatives from Amines, Difluorocarbene, and CO2: Computational Design, Scope, and Application H. Hayashi, H.Takano, H.Katsuyama, Y. Harabuchi, S. Maeda, T. Mita Chem. Eur. J., 2021
80	Observation of Borane–Olefin Proximity Interaction Governing the Structure and Reactivity of Boron‐Containing Macrocycles Y. Murata, K. Matsunagi, J. Kashida, Y. Shoji, O. Cihan, S. Maeda, T. Fukushima Angew. Chem. Int. Ed. Engl., 2021
79	Non‐adiabatic dynamic of atmospheric unimolecular photochemical reactions of 4,4‐difluoro‐crotonaldehyde using TD‐DFT and TSH approaches P. J. Castro, S. Maeda, K. Morokuma Int. J. Quantum Chem., 2021
78	Targeted 1,3-dipolar cycloaddition with acrolein for cancer prodrug activation A. R. Pradipta, P. Ahmadi, K. Terashima, K. Muguruma, M. Fujii, T. Ichino, S. Maeda, K. Tanaka Chem. Sci., 2021, 12, 5438-5449.
77	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. Takahashi Catal. Sci. Technol., 2021
76	Silane- and peroxide-free hydrogen atom transfer hydrogenation using ascorbic acid and cobalt-photoredox dual catalysis Y. Kamei, Y. Seino, Y. Yamaguchi, T. Yoshino, S. Maeda, M. Kojima, S. Matsunaga Nat. Commun., 2021, 12, 966
75	Representing Catalytic and Processing Space in Methane Oxidation Reaction via Multioutput Machine Learning I. Miyazato, T.N.Ngyuyen, L. Takahashi, T.Taniike, K. Takahashi J. Phys. Chem. Lett., 2021, 12, 808-814.
74	Combined Graph/Relational Database Management System for Calculated Chemical Reaction Pathway Data T. Gimadiev, R. Nugmanov, D. Batyrshin, T. Madzhidov, S. Maeda, P. Sidorov, A. Varnek J. Chem. Inf. Model., 2021, 61, 554-559.
73	Combined Graph/Relational Database Management System for Calculated Chemical Reaction Pathway Data T. Gimadiev, R. Nugmanov, D. Batyrshin, T. Madzhidov, S. Maeda, P. Sidorov, A. Varnek J. Chem. Inf. Model., 2021, 61, 554-559.
72	Data science assisted investigation of catalytically active copper hydrate in zeolites for direct oxidation of methane to methanol using H2O2 J. Ohyama, A.Hirayama, N.Kondo, H. Yoshida, M. Machida, S. Nishimura, K.Hirai, I. Miyazato, K. Takahashi Sci. Rep, 2021, 11, 2067
71	Learning Catalyst Design Based on Bias-Free Data Set for Oxidative Coupling of Methane T.N.Ngyuyen, S.Nakanowatari, T.T.P.Nhat, A.Thakur, L. Takahashi, K. Takahashi, T.Taniike Acs Catalysis, 2021, 11, 1797-1809.
70	Representing the Methane Oxidation Reaction via Linking First-Principles Calculations and Experiment with Graph Theory L. Takahashi, J. Ohyama, S. Nishimura, K. Takahashi J. Phys. Chem. Lett., 2021, 12, 558-568.
69	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. Matsunaga J. Am. Chem. Soc., 2021, 143, 103-108.
68	Direct Design of Catalysts in Oxidative Coupling of Methane via High‐Throughput Experiment and Deep Learning K. Sugiyama, T.N.Ngyuyen, S.Nakanowatari, I. Miyazato, T.Taniike, K. Takahashi ChemCatChem, 2021, 13, 952-957.
67	Substitution effect on the nonradiative decay and trans → cis photoisomerization route: a guideline to develop efficient cinnamate-based sunscreens S. Kinoshita, Y. Harabuchi, Y. Inokuchi, S. Maeda, M. Ehara, K. Yamazaki, T. Ebata Phys. Chem. Chem. Phys., 2021, 23, 834-845.
66	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. Takahashi Catal. Sci. Technol., 2021, 11, 524-530.

2020: Publication list: 26 件

65	Revisiting Machine Learning Predictions for Oxidative Coupling of Methane (OCM) based on Literature Data S. Nishimura, J. Ohyama, T.Kinoshita, S.D.L, K. Takahashi ChemCatChem, 2020
64	Phonon transport probed at carbon nanotube yarn/sheet boundaries by ultrafast structural dynamics M. Hada, K. Makino, H. Inoue, T. Hasegawa, H. Masuda, K. Shirasu, T. Nakagawa, T. Seki, J. Matsuo, T. Nishikawa, Y. Yamashita, S. Koshihara, V. Stolojan, S. R. P. Silva, J.-i. Fujita, Y. Hayashi, S. Maeda, M. Hase Carbon, 2020, 170, 165-173.
63	Kinetic prediction of reverse intersystem crossing in organic donor–acceptor molecules N. Aizawa, Y. Harabuchi, S. Maeda, Y.-J. Pu Nat. Commun., 2020, 11, 3909 (6 pages).
62	Chiral lanthanide lumino-glass for a circularly polarized light security device Y. Kitagawa, S. Wada, M. D. J. Islam, K. Saita, M. Gon, K. Fushimi, K. Tanaka, S. Maeda, Y. Hasegawa Commun. Chem., 2020, 3, 119 (5 pages).
61	Multi-Dimensional Classification of Catalysts in Oxidative Coupling of Methane through Machine Learning and High-Throughput Data K. Takahashi, L. Takahashi, T.N.Ngyuyen, A.Thakur, T.Taniike J. Phys. Chem. Lett., 2020, 11, 6819-6826.
60	A theoretical study on the alkali metal carboxylate-promoted L-Lactide polymerization O. Cihan, T. Satoh, S. Maeda J. Comput. Chem., 2020, 41, 2197-2202.
59	Global Search for Crystal Structures of Carbon under High Pressure M. Takagi, S. Maeda Acs Omega, 2020, 5, 18142-18147.
58	Palladium‐Catalyzed C-H Iodination of Arenes by Means of Sulfinyl Directing Groups H. Saito, K. Yamamoto, Y. Sumiya, K. Nogi, S. Maeda, H. Yorimitsu Chem. Asian J., 2020, 15, 2442-2446.
57	Transition of wide-band gap semiconductor h-BN(BN)/P heterostructure via single-atom-embedding I. Miyazato, T. Hussian, K. Takahashi J. Mater. Chem. C, 2020, 8, 9755-9762.
56	AFIR Explorations of Transition States of Extended Unsaturated Systems: Automatic Location of Ambimodal Transition States T. Ito, Y. Harabuchi, S. Maeda Phys. Chem. Chem. Phys., 2020, 22, 13942-13950.
55	Computational Searches for Crystal Structures of Dioxides of Group 14 Elements (CO2, SiO2, GeO2) under Ultrahigh Pressure. H. Nabata, M. Takagi, K. Saita, S. Maeda RSC Adv., 2020, 10, 22156-22163.
54	Ineffective OH‐pinning of the Flipping Dynamics of a Spherical Guest within a Tight‐fitting Tube T. Matsuno, M. Someya, S. Sato, S. Maeda, H. Isobe Angew. Chem. Int. Edit., 2020, 59, 14570-14576.
53	Artificial Force Induced Reaction Method for Systematic Elucidation of Mechanism and Selectivity in Organometallic Reactions. M. Hatanaka, T. Yoshimura, S. Maeda Top. Organomet. Chem., 2020, 57-80.
52	Discovery of a Synthesis Method for a Difluoroglycine Derivative based on a Path Generated by Quantum Chemical Calculations T. Mita, Y. Harabuchi, S. Maeda Chem. Sci., 2020, 11, 7569-7577.
51	Catalyst Acquisition by Data Science (CADS): a web-based catalyst informatics platform for discovering catalysts J.Fujima, Y. Tanaka, I. Miyazato, L. Takahashi, K. Takahashi React. Chem. Eng., 2020, 5, 903-911.
50	Migrations and Catalytic Action of Water Molecules in the Ionized Formamide-(H2O) 2 Y. Matsuda, Y. Hirano, S. Mizutani, D. Sakai, A. Fujii, S. Maeda, K. Ohno J. Phys. Chem. A, 2020, 124, 2802-2807.
49	Tuning the hydrogen storage properties of TiFe clusters via Zr substitution V. Kumar, P. Kumar, S. Pati, P. Sharma, K. Takahashi Energy Storage, 2020, e157 (9 pages).
48	Trajectory on‐the‐fly molecular dynamics approach to tunneling splitting in the electronic excited state: A case of tropolone Y. Ootani, A. Satoh, Y. Harabuchi, T. Taketsugu J. Comput. Chem., 2020, 41, 1549-1556.
47	Rate Constant Matrix Contraction Method for Systematic Analysis of Reaction Path Networks Y. Sumiya, S. Maeda Chem. Lett., 2020, 49, 553-564.
46	The Rising Sun Envelope Method: An Automatic and Accurate Peak Location Technique for XANES Measurements R. Monterio, I. Miyazato, K. Takahashi J. Phys. Chem. A, 2020, 124, 1754-1762.
45	Data-Driven Identification of the Reaction Network in Oxidative Coupling of the Methane Reaction via Experimental Data I. Miyazato, S. Nishimura, J. Ohyama, K. Takahashi J. Phys. Chem. Lett., 2020, 11, 787-795.
44	First-Principles Design of Cu12shellFecore Core–Shell Clusters Assembled with K3O into Hexameric Rings: Implications for Gas-Storage Materials K. Takahashi ACS Appl. Nano Mater., 2020, 3, 55-58.
43	High-Throughput Experimentation and Catalyst Informatics for Oxidative Coupling of Methane T.N.Ngyuyen, T.T.P.Nhat, K.Takimoro, A.Thakur, S. Nishimura, J. Ohyama, I. Miyazato, L. Takahashi, J.Fujima, K. Takahashi, T.Taniike Acs Catalysis, 2020, 10, 921-932.
42	Paths of Chemical Reactions and Their Networks: From Geometry Optimization to Automated Search and Systematic Analysis. Y. Sumiya, S. Maeda in "Chemical Modelling: Volume 15 (RSC Specialist Periodical Reports)" ed. by M. Springborg and J.-O. Joswig, Royal Society of Chemistry, 2020, 28-69.
41	Fluorescence Enhancement of Aromatic Macrocycles by Lowering Excited Singlet State Energies K. Ikemoto, T. Tokuhira, A. Uetani, Y. Harabuchi, S. Sato, S. Maeda, H. Isobe J. Org. Chem., 2020, 85, 150-157.
40	Understanding the Acetalization Reaction Based on its Reaction Path Network Y. Sumiya, Y. Tabata, S. Maeda ChemSystemsChem, 2020, 2, e190002-1-7.

2019: Publication list: 22 件

39	Visualizing Scientists’ Cognitive Representation of Materials Data through the Application of Ontology L. Takahashi, K. Takahashi J. Phys. Chem. Lett., 2019, 10, 7482-7491.
38	One-Minute Joule Annealing Enhances the Thermoelectric Properties of Carbon Nanotube Yarns via the Formation of Graphene at the Interface M. Hada, T. Hasegawa, H. Inoue, M. Takagi, K. Omoto, D. Chujo, S. Iemoto, T. Kuroda, T. Morimoto, T. Hayashi, T. Iijima, T. Tokunaga, N. Ikeda, K. Hujimori, C. Itoh, T. Nishikawa, Y. Yamashita, T. kiwa, S. Koshihara, S. Maeda, Y. Hayashi ACS Appl. Energy Mater. , 2019, 2, 7700-7708.
37	Controlling electronic structure of single layered HfX3 (X=S, Se) trichalcogenides through systematic Zr doping I. Miyazato, S.Sarikurt, K. Takahashi, F. Ersan J. Mater. Sci., 2019, 55, 660-669.
36	Global Reaction Route Mapping Strategy: A Tool for Finding New Chemistry in Computers. S. Maeda, Y. Harabuchi, K. Saita in "Molecular Technology, Volume 3: Materials Innovation" ed. by H. Yamamoto and T. Kato, Wiley-VCH, 2019, in press., 173-199.
35	Anharmonic Vibrational Computations with a Quartic Force Field for Curvilinear Coordinates Y. Harabuchi, R. Tani, N. DeSilva, B. Njegic, M. S. Gordon, T. Taketsugu J. Chem. Phys., 2019, 151, 64104 (9 pages).
34	Data Driven Determination in Growth of Silver from Clusters to Nanoparticles and Bulk K. Takahashi, L. Takahashi J. Phys. Chem. Lett., 2019, 10, 4063-4068.
33	Data Driven Determination of Reaction Conditions in Oxidative Coupling of Methane via Machine Learning J. Ohyama, S. Nishimura, K. Takahashi ChemCatChem, 2019, 11, 4307-4313.
32	Direct observation of the doorway 1nπ* state of methylcinnamate and hydrogen-bonding effects on the photochemistry of cinnamate-based sunscreens S. Kinoshita, Y. Inokuchi, Y. Onitsuka, H. Kohguchi, N. Akai, T. Shiraogawa, M. Ehara, K. Yamazaki, Y. Harabuchi, S. Maeda, T. Ebata Phys. Chem. Chem. Phys., 2019, 21, 19755-19763.
31	Automatic oxidation threshold recognition of XAFS data using supervised machine learning I. Miyazato, L. Takahashi, K. Takahashi Mol. Syst. Des. Eng. , 2019, 4, 1014-1018.
30	Zn(OTf)2-mediated annulations of N-propargylated tetrahydrocarbolines: divergent synthesis of four distinct alkaloidal scaffolds S. Yorimoto, A. Tsubouchi, H. Mizoguchi, H. Oikawa, Y. Tsunekawa, T. Ichino, S. Maeda, H. Oguri Chem. Sci., 2019, 10, 5686-5698.
29	On Benchmarking of Automated Methods for Performing Exhaustive Reaction Path Search S. Maeda, Y. Harabuchi J. Chem. Theory Comput., 2019, 15, 2111-2115.
28	Understanding CO oxidation on the Pt(111) surface based on reaction route network K. Sugiyama, Y. Sumiya, M. Takagi, K. Saita, S. Maeda Phys. Chem. Chem. Phys., 2019, 21, 14366-14375.
27	A Theoretical Study on the Mechanism of the Oxidative Deborylation/C–C Coupling Reaction of Borepin Derivatives O. Cihan, Y. Shoji, T. Fukushima, S. Maeda J. Org. Chem., 2019, 84, 1941-1950.
26	A Systematic Study on Bond Activation Energies of NO, N₂, and O₂ on Hexamers of Eight Transition Metals T. Ichino, M. Takagi, S. Maeda ChemCatChem, 2019, 11, 1346-1353.
25	Creating Machine Learning-Driven Material Recipes Based on Crystal Structure K. Takahashi, L. Takahashi J. Phys. Chem. Lett., 2019, 10, 283-288.
24	Exploring approximate geometries of minimum energy conical intersections by TDDFT calculations Y. Harabuchi, M. Hatanaka, S. Maeda Chem. Phys. Lett. X, 2019, 2, 100007 (8 pages).
23	Roles of Closed- and Open-loop conformations in Large-scale Structural Transitions of L-Lactate Dehydrogenase K. Suzuki, S. Maeda, K. Morokuma ACS Omega, 2019, 4, 1178-1184.
22	Combined Automated Reaction Pathway Searches and Sparse Modeling Analysis for Catalytic Properties of Lowest Energy Twins of Cu13 T. Iwasa, T. Sato, M. Takagi, M. Gao, A. Lyalin, M. Kobayashi , K.-i. Shimizu, S. Maeda, T. Taketsugu J. Phys. Chem. A, 2019, 123, 210-217.
21	CO2 Adsorption on Ti3O6-: A Novel Carbonate Binding Motif. S. Debnath, X. Song, M. R. Fagiani, M. Weichman, M. Gao, S. Maeda, T. Taketsugu, W. Schollkopf, A. Lyalin, D. Neumark, K. R. Asmis J. Phys. Chem. C, 2019, 123, 8439-8446.
20	Femtosecond electronic relaxation and real-time vibrational dynamics in 2’-hydroxychalcon Y. Yamakita, N. Yokoyama, B. Xue, N. Shiokawa, Y. Harabuchi, S. Maeda, T. Kobayashi Phys. Chem. Chem. Phys., 2019, 21, 5344-5358 .
19	A Reaction Path Network for Wohler's Urea Synthesis Y. Sumiya, S. Maeda Chem. Lett., 2019, 48, 47-50.
18	Excited State Reactivity of [Mn(imidazole)(CO)3(phen)]+: a structural exploration M. Fumanal, Y. Harabuchi, E. Gindensperger, S. Maeda, C. Daniel J. Comput. Chem., 2019, 40, 72-81.

2018: Publication list: 11 件

17	Resolving the Excited State Relaxation Dynamics of Guanosine Monomers and Hydrogen-Bonded Homodimers in Chloroform Solution R. A. Ingle, Gareth M. Roberts, Katharina Röttger, Hugo J. B. Marroux, Frank D. Sönnichsen, M. Yang, Łukasz Szyc, Y. Harabuchi, S. Maeda, Friedrich Temps, A. J. Orr-Ewing Chem. Phys., 2018, 515, 480-492.
16	On-the-fly molecular dynamics study of the excited-state branching reaction of α-methyl-cis-stilbene T. Tsutsumi, Y. Harabuchi, R. Yamamoto, S. Maeda, T. Taketsugu Chem. Phys., 2018, 515, 564-571.
15	Exploring potential crossing seams in periodic systems: Intersystem crossing pathways in the benzene crystal K. Saita, M. Takagi, Y. Harabuchi, H. Okada, S. Maeda J. Chem. Phys., 2018, 149, 072329 (9 pages).
14	Designing Backbone of Hexasilabenzene Derivatives Possessing a High Unimolecular Kinetic Stability Y. Sumiya, S. Maeda Chem. Eur. J., 2018, 24, 12264-12268.
13	Low-energy electrocatalytic CO2 reduction in water over Mn-complex catalyst electrode aided by a nanocarbon support and K+ cations S. Sato, K. Saita, K. Sekizawa, S. Maeda, T. Morikawa Acs Catalysis, 2018, 8, 4452-4458.
12	Different Photoisomerization Routes Found in the Structural Isomers of Hydroxy Methylcinnamate S. Kinoshita, Y. Miyazaki, M.Sumida, Y. Onitsuka, H. Kohguchi, Y. Inokuchi, N. Akai, T. Shiraogawa, M. Ehara, K. Yamazaki, Y. Harabuchi, S. Maeda, T. Taketsugu, T. Ebata Phys. Chem. Chem. Phys., 2018, 20, 17583-17598.
11	Time-Dependent Density Functional Theory Study on Higher Low-Lying Excited States of Au25(SR)18– M. Ebina, T. Iwasa, Y. Harabuchi, T. Taketsugu J. Phys. Chem. C, 2018, 122, 4097-4104.
10	Exploring radiative and nonradiative decay paths in indole, isoindole, quinoline, and isoquinoline Y. Harabuchi, K. Saita, S. Maeda Photochem. Photobiol. Sci., 2018, 17, 315-322.
9	Global Reaction Route Mapping for Surface Adsorbed Molecules: A Case Study for H2O on Cu(111) Surface S. Maeda, K. Sugiyama, Y. Sumiya, M. Takagi, K. Saita Chem. Lett., 2018, 47, 396-399.
8	Analyses of trajectory on-the-fly based on the global reaction route map T. Tsutsumi, Y. Harabuchi, Y. Ono, S. Maeda, T. Taketsugu Phys. Chem. Chem. Phys., 2018, 20, 1364-1372.
7	Implementation and performance of the artificial force induced reaction method in the GRRM17 program S. Maeda, Y. Harabuchi, M. Takagi, K. Saita, K. Suzuki, T. Ichino, Y. Sumiya, K. Sugiyama, Y. Ono J. Comput. Chem., 2018, 39, 233-251.

2017: Publication list: 6 件

6	Theoretical study of initial reactions of amine (CH 3 ) n NH (3- n ) ( n = 1, 2, 3) with ozone A. Furuhama, T. Imamura, S. Maeda, T. Taketsugu Chem. Phys. Lett., 2017, 692, 111-116.
5	Excess charge driven dissociative hydrogen adsorption on Ti2O4 X. W. Song, M. R. Fagiani, S. Debnath, M. Gao, S. Maeda, T. Taketsugu, S. Gewinner, W. Schollkopf, K. R. Asmis, A. Lyalin Phys. Chem. Chem. Phys., 2017, 19, 23154-23161.
4	Multistructural microiteration technique for geometry optimization and reaction path calculation in large systems K. Suzuki, K. Morokuma, S. Maeda J. Comput. Chem., 2017, 38, 2213-2221.
3	Global search for low-lying crystal structures using the artificial force induced reaction method: A case study on carbon M. Takagi, T. Taketsugu, H. Kino, Y. Tateyama, K. Terakura, S. Maeda Phys. Rev. B, 2017, 95, 184110 (11 pages).
2	An autocatalytic cycle in autoxidation of triethylborane R. Uematsu, C. Saka, Y. Sumiya, T. Ichino, T. Taketsugu, S. Maeda Chem. Commun., 2017, 53, 7302-7305.
1	Exploring the full catalytic cycle of rhodium(i)-BINAP-catalysed isomerisation of allylic amines: a graph theory approach for path optimisation T. Yoshimura, S. Maeda, T. Taketsugu, M. Sawamura, K. Morokuma, S. Mori Chem. Sci., 2017, 8, 4475-4488.

2017: Satoshi Maeda: 4 件

123	Transition-Metal-Free Boryl Substitution Using Silylboranes and Alkoxy Bases E. Yamamoto, S. Maeda, T. Taketsugu, H. Ito Synlett, 2017, 28, 1258-1267.
122	Combined gradient projection/single component artificial force induced reaction (GP/SC-AFIR) method for an efficient search of minimum energy conical intersection (MECI) geometries Y. Harabuchi, T. Taketsugu, S. Maeda Chem. Phys. Lett., 2017, 674, 141-145.
121	Isomerization in Gold Clusters upon O-2 Adsorption M. Gao, D. Horita, Y. Ono, A. Lyalin, S. Maeda, T. Taketsugu J. Phys. Chem. C, 2017, 121, 2661-2668.
120	Full rate constant matrix contraction method for obtaining branching ratio of unimolecular decomposition Y. Sumiya, T. Taketsugu, S. Maeda J. Comput. Chem., 2017, 38, 101-109.

2016: Satoshi Maeda: 18 件

119	Ab Initio Molecular Dynamics Study of the Photoreaction of 1,1 '-Dimethylstilbene upon S-0 -> S-1 Excitation Y. Harabuchi, R. Yamamoto, S. Maeda, S. Takeuchi, T. Tahara, T. Taketsugu J. Phys. Chem. A, 2016, 120, 8804-8812.
118	Propargyl-Assisted Selective Amidation Applied in C-terminal Glycine Peptide Conjugation K. K. Vong, S. Maeda, K. Tanaka Chem. Eur. J., 2016, 22, 18865-18872.
117	Catalytic Hydrogenation of Carbon Dioxide with Ammonia-Borane by Pincer-Type Phosphorus Compounds: Theoretical Prediction G. X. Zeng, S. Maeda, T. Taketsugu, S. Sakaki J. Am. Chem. Soc., 2016, 138, 13481-13484.
116	Multistep Intersystem Crossing Pathways in Cinnamate-Based UV-B Sunscreens K. Yamazaki, Y. Miyazaki, Y. Harabuchi, T. Taketsugu, S. Maeda, Y. Inokuchi, S. Kinoshita, M. Sumida, Y. Onitsuka, H. Kohguchi, M. Ehara, T. Ebata J. Phys. Chem. Lett., 2016, 7, 4001-4007.
115	Theoretical insight into the wavelength-dependent photodissociation mechanism of nitric acid H. Xiao, S. Maeda, K. Morokuma Phys. Chem. Chem. Phys., 2016, 18, 24582-24590.
114	Artificial Force Induced Reaction Method for Systematic Determination of Complex Reaction Mechanisms W. M. Sameera, A. K. Sharma, S. Maeda, K. Morokuma Chem. Rec., 2016, 16, 2349-2363.
113	Fragmentation network of doubly charged methionine: Interpretation using graph theory D. T. Ha, K. Yamazaki, Y. Wang, M. Alcami, S. Maeda, H. Kono, F. Martin, E. Kukk J. Chem. Phys., 2016, 145, 094302 (9 pages).
112	Orbital Energy-Based Reaction Analysis of S(N)2 Reactions T. Tsuneda, S. Maeda, Y. Harabuchi, R. K. Singh Computation, 2016, 4, 23 (13 pages).
111	Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces S. Maeda, Y. Harabuchi, M. Takagi, T. Taketsugu, K. Morokuma Chem. Rec., 2016, 16, 2232-2248.
110	Theoretical study on mechanism of the photochemical ligand substitution of fac- Re-I(bpy)(CO)(3)(PR3) (+) complex K. Saita, Y. Harabuchi, T. Taketsugu, O. Ishitani, S. Maeda Phys. Chem. Chem. Phys., 2016, 18, 17557-17564.
109	Theoretical Study of Hydrogenation Catalysis of Phosphorus Compound and Prediction of Catalyst with High Activity and Wide Application Scope G. X. Zeng, S. Maeda, T. Taketsugu, S. Sakaki Acs Catalysis, 2016, 6, 4859-4870.
108	Nonadiabatic Pathways of Furan and Dibenzofuran: What Makes Dibenzofuran Fluorescent? Y. Harabuchi, T. Taketsugu, S. Maeda Chem. Lett., 2016, 45, 940-942.
107	Computational Catalysis Using the Artificial Force Induced Reaction Method W. M. Sameera, S. Maeda, K. Morokuma Acc. Chem. Res., 2016, 49, 763-773.
106	Contrasting ring-opening propensities in UV-excited alpha-pyrone and coumarin D. Murdock, R. A. Ingle, I. V. Sazanovich, I. P. Clark, Y. Harabuchi, T. Taketsugu, S. Maeda, A. J. Orr-Ewing, M. N. R. Ashfold Phys. Chem. Chem. Phys., 2016, 18, 2629-2638.
105	The effect of Mg2+ incorporation on the structure of calcium carbonate clusters: investigation by the anharmonic downward distortion following method J. Kawano, S. Maeda, T. Nagai Phys. Chem. Chem. Phys., 2016, 18, 2690-2698.
104	Deciphering Time Scale Hierarchy in Reaction Networks Y. Nagahata, S. Maeda, H. Teramoto, T. Horiyama, T. Taketsugu, T. Komatsuzaki J. Phys. Chem. B, 2016, 120, 1961-1971.
103	Nontotally symmetric trifurcation of an S(N)2 reaction pathway Y. Harabuchi, Y. Ono, S. Maeda, T. Taketsugu, K. Keipert, M. S. Gordon J. Comput. Chem., 2016, 37, 487-493.
102	Exploring the Mechanism of Ultrafast Intersystem Crossing in Rhenium(I) Carbonyl Bipyridine Halide Complexes: Key Vibrational Modes and Spin-Vibronic Quantum Dynamics Y. Harabuchi, J. Eng, E. Gindensperger, T. Taketsugu, S. Maeda, C. Daniel J. Chem. Theory Comput., 2016, 12, 2335-2345.

2015: Satoshi Maeda: 13 件

101	Kinetic Analysis for the Multistep Profiles of Organic Reactions: Significance of the Conformational Entropy on the Rate Constants of the Claisen Rearrangement Y. Sumiya, Y. Nagahata, T. Komatsuzaki, T. Taketsugu, S. Maeda J. Phys. Chem. A, 2015, 119, 11641-11649.
100	Exploration of Quenching Pathways of Multiluminescent Acenes Using the GRRM Method with the SF-TDDFT Method S. Suzuki, S. Maeda, K. Morokuma J. Phys. Chem. A, 2015, 119, 11479-11487.
99	Response to "Comment on 'Analyses of bifurcation of reaction pathways on a global reaction route map: A case study of gold cluster Au-5"' J. Chem. Phys. 143, 177101 (2015) Y. Harabuchi, Y. Ono, S. Maeda, T. Taketsugu J. Chem. Phys., 2015, 143, 177102 (2 pages).
98	Global investigation of potential energy surfaces for the pyrolysis of C(1)-C(3) hydrocarbons: toward the development of detailed kinetic models from first principles M. N. Ryazantsev, A. Jamal, S. Maeda, K. Morokuma Phys. Chem. Chem. Phys., 2015, 17, 27789-27805.
97	Exploration of minimum energy conical intersection structures of small polycyclic aromatic hydrocarbons: toward an understanding of the size dependence of fluorescence quantum yields Y. Harabuchi, T. Taketsugu, S. Maeda Phys. Chem. Chem. Phys., 2015, 17, 22561-22565.
96	Analyses of bifurcation of reaction pathways on a global reaction route map: a case study of gold cluster Au5 Y. Harabuchi, Y. Ono, S. Maeda, T. Taketsugu J. Chem. Phys., 2015, 143, 014301 (7 pages).
95	Isomers of Benzene on Its Global Network of Reaction Pathways H. Tokoyama, H. Yamakado, S. Maeda, K. Ohno Bull. Chem. Soc. Jpn., 2015, 88, 1284-1290.
94	Positive Effect of Water in Asymmetric Direct Aldol Reactions with Primary Amine Organocatalyst: Experimental and Computational Studies S. A. Moteki, H. Maruyama, K. Nakayama, H. Li, G. Petrova, S. Maeda, K. Morokuma, K. Maruoka Chem. Asian J., 2015, 10, 2112-2116.
93	Reaction Mechanism of the Anomalous Formal Nucleophilic Borylation of Organic Halides with Silylborane: Combined Theoretical and Experimental Studies R. Uematsu, E. Yamamoto, S. Maeda, H. Ito, T. Taketsugu J. Am. Chem. Soc., 2015, 137, 4090-4099.
92	From roaming atoms to hopping surfaces: mapping out global reaction routes in photochemistry S. Maeda, T. Taketsugu, K. Ohno, K. Morokuma J. Am. Chem. Soc., 2015, 137, 3433-3445.
91	Reactivity of Gold Clusters in the Regime of Structural Fluxionality M. Gao, A. Lyalin, M. Takagi, S. Maeda, T. Taketsugu J. Phys. Chem. C, 2015, 119, 11120-11130.
90	Mechanisms for the Breakdown of Halomethanes through Reactions with Ground-State Cyano Radicals P. Farahani, S. Maeda, J. S. Francisco, M. Lundberg Chem. Phys. Chem., 2015, 16, 181-190.
89	Intrinsic Reaction Coordinate: Calculation, Bifurcation, and Automated Search S. Maeda, Y. Harabuchi, Y. Ono, T. Taketsugu, K. Morokuma Int. J. Quantum Chem., 2015, 115, 258-269.

2014: Satoshi Maeda: 12 件

88	Systematic Exploration of Minimum Energy Conical Intersection Structures near the Franck-Condon Region S. Maeda, Y. Harabuchi, T. Taketsugu, K. Morokuma J. Phys. Chem. A, 2014, 118, 12050-12058.
87	Complete active space second order perturbation theory (CASPT2) study of N(D-2) + H2O reaction paths on D-1 and D-0 potential energy surfaces: Direct and roaming pathways M. Isegawa, F. Y. Liu, S. Maeda, K. Morokuma J. Chem. Phys., 2014, 141, 154303 (9 pages).
86	Anharmonic Downward Distortion Following for Automated Exploration of Quantum Chemical Potential Energy Surfaces S. Maeda, T. Taketsugu, K. Morokuma, K. Ohno Bull. Chem. Soc. Jpn., 2014, 87, 1315-1334.
85	Theoretical Mechanistic Studies on Methyltrioxorhenium-Catalyzed Olefin Cyclopropanation: Stepwise Transfer of a Terminal Methylene Group G. Luo, Y. Luo, S. Maeda, J. P. Qu, Z. M. Hou, K. Ohno Organometallics, 2014, 33, 3840-3846.
84	Ab initio reaction pathways for photodissociation and isomerization of nitromethane on four singlet potential energy surfaces with three roaming paths M. Isegawa, F. Liu, S. Maeda, K. Morokuma J. Chem. Phys., 2014, 140, 244310 (12 pages).
83	Catalytic Transfer Hydrogenation by a Trivalent Phosphorus Compound: Phosphorus- Ligand Cooperation Pathway or PIII/ PV Redox Pathway? G. X. Zeng, S. Maeda, T. Taketsugu, S. Sakaki Angew. Chem. Int. Edit., 2014, 53, 4633-4637.
82	Application of Automated Reaction Path Search Methods to a Systematic Search of Single-Bond Activation Pathways Catalyzed by Small Metal Clusters: A Case Study on H-H Activation by Gold M. Gao, A. Lyalin, S. Maeda, T. Taketsugu J. Chem. Theory Comput., 2014, 10, 1623-1630.
81	Predicting pathways for terpene formation from first principles - routes to known and new sesquiterpenes M. Isegawa, S. Maeda, D. J. Tantillo, K. Morokuma Chem. Sci., 2014, 5, 1555-1560.
80	Exploration of Isomers of Benzene by GRRM/SCC-DFTB H. Tokoyama, H. Yamakado, S. Maeda, K. Ohno Chem. Lett., 2014, 43, 702-704.
79	Direct Pathway for Water-Gas Shift Reaction in Gas Phase Y. Harabuchi, S. Maeda, T. Taketsugu, K. Ohno Chem. Lett., 2014, 43, 193-195.
78	Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method S. Maeda, T. Taketsugu, K. Morokuma J. Comput. Chem., 2014, 35, 166-173.
77	Multiple Reaction Pathways Operating in the Mechanism of Vinylogous Mannich-Type Reaction Activated by a Water Molecule R. Uematsu, S. Maeda, T. Taketsugu Chem. Asian J., 2014, 9, 305-312.

2013: Satoshi Maeda: 9 件

76	Development of Azo-Based Fluorescent Probes to Detect Different Levels of Hypoxia W. Piao, S. Tsuda, Y. Tanaka, S. Maeda, F. Y. Liu, S. Takahashi, Y. Kushida, T. Komatsu, T. Ueno, T. Terai, T. Nakazawa, M. Uchiyama, K. Morokuma, T. Nagano, K. Hanaoka Angew. Chem. Int. Edit., 2013, 52, 13028-13032.
75	Automated Search for Minimum Energy Conical Intersection Geometries between the Lowest Two Singlet States S0/S1-MECIs by the Spin-Flip TDDFT Method Y. Harabuchi, S. Maeda, T. Taketsugu, N. Minezawa, K. Morokuma J. Chem. Theory Comput., 2013, 9, 4116-4123.
74	Theoretical Study on the Photodissociation of Methylamine Involving S-1, T-1, and S-0 States H. Xiao, S. Maeda, K. Morokuma J. Phys. Chem. A, 2013, 117, 5757-5764.
73	Exploring Pathways of Photoaddition Reactions by Artificial Force Induced Reaction Method: A Case Study on the Paterno-Buchi Reaction S. Maeda, T. Taketsugu, K. Morokuma Z. Phys. Chem., 2013, 227, 1421-1433.
72	Sampling of Transition States for Predicting Diastereoselectivity Using Automated Search Method-Aqueous Lanthanide-Catalyzed Mukaiyama Aldol Reaction M. Hatanaka, S. Maeda, K. Morokuma J. Chem. Theory Comput., 2013, 9, 2882-2886.
71	Deuterium Uptake in Magnetic-Fusion Devices with Lithium-Conditioned Carbon Walls P. S. Krstic, J. P. Allain, C. N. Taylor, J. Dadras, S. Maeda, K. Morokuma, J. Jakowski, A. Allouche, C. H. Skinner Phys. Rev. Lett., 2013, 110, 105001 (5 pages).
70	CASPT2 Study of Photodissociation Pathways of Ketene H. Xiao, S. Maeda, K. Morokuma J. Phys. Chem. A, 2013, 117, 7001-7008.
69	Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods S. Maeda, K. Ohno, K. Morokuma Phys. Chem. Chem. Phys., 2013, 15, 3683-3701.
68	Quasiclassical Trajectory Studies of the Photodissociation Dynamics of NO3 from the D-0 and D-1 Potential Energy Surfaces B. Fu, J. M. Bowman, H. Xiao, S. Maeda, K. Morokuma J. Chem. Theory Comput., 2013, 9, 893-900.

2012: Satoshi Maeda: 8 件

67	Exploring Potential Energy Surfaces of Large Systems with Artificial Force Induced Reaction Method in Combination with ONIOM and Microiteration S. Maeda, E. Abe, M. Hatanaka, T. Taketsugu, K. Morokuma J. Chem. Theory Comput., 2012, 8, 5058-5063.
66	Global ab Initio Potential Energy Surfaces for Low-Lying Doublet States of NO3 H. Y. Xiao, S. Maeda, K. Morokuma J. Chem. Theory Comput., 2012, 8, 2600-2605.
65	Automated Exploration of Photolytic Channels of HCOOH: Conformational Memory via Excited-State Roaming S. Maeda, T. Taketsugu, K. Morokuma J. Phys. Chem. Lett., 2012, 3, 1900-1907.
64	No Straight Path: Roaming in Both Ground- and Excited-State Photolytic Channels of NO3 -> NO+O-2 M. P. Grubb, M. L. Warter, H. Y. Xiao, S. Maeda, K. Morokuma, S. W. North Science, 2012, 335, 1075-1078.
63	Toward Predicting Full Catalytic Cycle Using Automatic Reaction Path Search Method: A Case Study on HCo(CO)(3)-Catalyzed Hydroformylation S. Maeda, K. Morokuma J. Chem. Theory Comput., 2012, 8, 380-385.
62	Experimental and theoretical investigations of isomerization reactions of ionized acetone and its dimer Y. Matsuda, K. Hoki, S. Maeda, Ken-ichi Hanaue, K. Ohta, K. Morokuma, N. Mikami, A. Fujii Phys. Chem. Chem. Phys., 2012, 14, 712-719.
61	Dynamics of deuterium retention and sputtering of Li-C-O surfaces P. S. Krstic, J. P. Allain, A. Allouche, J. Jakowski, J. Dadras, C. N. Taylor, Z. C. Yang, K. Morokuma, S. Maeda Fusion Eng. Des., 2012, 87, 1732-1736.
60	Exploring Multiple Potential Energy Surfaces: Photochemistry of Small Carbonyl Compounds S. Maeda, K. Ohno, K. Morokuma Adv. Chem. Phys., 2012, 2012, 1-13.

2011: Satoshi Maeda: 6 件

59	Finding Reaction Pathways of Type A+B -> X: Toward Systematic Prediction of Reaction Mechanisms S. Maeda, K. Morokuma J. Chem. Theory Comput., 2011, 7, 2335-2345.
58	Temperature dependences of rate coefficients for electron catalyzed mutual neutralization N. S. Shuman, T. M. Miller, J. F. Friedman, A. A. Viggiano, S. Maeda, K. Morokuma J. Chem. Phys., 2011, 135, 024204 (8 pages).
57	Excited-State Roaming Dynamics in Photolysis of a Nitrate Radical H. Xiao, S. Maeda, K. Morokuma J. Phys. Chem. Lett., 2011, 2, 934-938.
56	Finding Minimum Structures on the Seam of Crossing in Reactions of Type A+B -> X: Exploration of Nonadiabatic Ignition Pathways of Unsaturated Hydrocarbons S. Maeda, R. Saito, K. Morokuma J. Phys. Chem. Lett., 2011, 2, 852-857.
55	Ab initio anharmonic calculations of vibrational frequencies of benzene by means of efficient construction of potential energy functions K. Ohno, S. Maeda Chem. Phys. Lett., 2011, 503, 322-326.
54	Finding reaction pathways for multicomponent reactions: the Passerini reaction is a four-component reaction S. Maeda, S. Komagawa, M. Uchiyama, K. Morokuma Angew. Chem. Int. Ed. Engl., 2011, 50, 644-649.

2010: Satoshi Maeda: 10 件

53	Theoretical Proton Affinity and Fluoride Affinity of Nerve Agent VX N. C. Bera, S. Maeda, K. Morokuma, A. A. Viggiano J. Phys. Chem. A, 2010, 114, 13189-13197.
52	Long-Range Migration of a Water Molecule To Catalyze a Tautomerization in Photoionization of the Hydrated Formamide Cluster S. Maeda, Y. Matsuda, S. Mizutani, A. Fujii, K. Ohno J. Phys. Chem. A, 2010, 114, 11896-11899.
51	Photochemistry of Methyl Ethyl Ketone: Quantum Yields and S-1/S-0-Diradical Mechanism of Photodissociation R. Nadasdi, G. L. Zugner, M. Farkas, S. Dobe, S. Maeda, K. Morokuma Chem. Phys. Chem., 2010, 11, 3883-3895.
50	Theoretical Investigation of the Reaction Pathway of O Atom on Si(001)-(2 x 1) S. Ohno, K. Shudo, M. Tanaka, S. Maeda, K. Ohno J. Phys. Chem. C, 2010, 114, 15671-15677.
49	Communications: A systematic method for locating transition structures of A plus B -> X type reactions S. Maeda, K. Morokuma J. Chem. Phys., 2010, 132, 241102 (4 pages).
48	A Theoretical Study on the Photodissociation of Acetone: Insight into the Slow Intersystem Crossing and Exploration of Nonadiabatic Pathways to the Ground State S. Maeda, K. Ohno, K. Morokuma J. Phys. Chem. Lett., 2010, 1, 1841-1845.
47	Ion Chemistry of VX Surrogates and Ion Energetics Properties of VX: New Suggestions for VX Chemical Ionization Mass Spectrometry Detection A. J. Midey, T. M. Miller, A. A. Viggiano, N. C. Bera, S. Maeda, K. Morokuma Anal. Chem., 2010, 82, 3764-3771.
46	Updated Branching Plane for Finding Conical Intersections without Coupling Derivative Vectors S. Maeda, K. Ohno, K. Morokuma J. Chem. Theory Comput., 2010, 6, 1538-1545.
45	Synthesis and structure of stable base-free dialkylsilanimines T. Iwamoto, N. Ohnishi, Z. Y. Gui, S. Ishida, H. Isobe, S. Maeda, K. Ohno, M. Kira New J. Chem., 2010, 34, 1637-1645.
44	A systematic study on the RuHCl-BINAP-catalyzed asymmetric hydrogenation mechanism by the global reaction route mapping method K. Ohno, S. Maeda J. Mol. Catal. A: Chem., 2010, 324, 133-140.

2009: Satoshi Maeda: 6 件

43	An Automated and Systematic Transition Structure Explorer in Large Flexible Molecular Systems Based on Combined Global Reaction Route Mapping and Microiteration Methods S. Maeda, K. Ohno, K. Morokuma J. Chem. Theory Comput., 2009, 5, 2734-2743.
42	Systematic Search for Isomerization Pathways of Hexasilabenzene for Finding Its Kinetic Stability M. Moteki, S. Maeda, K. Ohno Organometallics, 2009, 28, 2218-2224.
41	Automated Global Mapping of Minimal Energy Points on Seams of Crossing by the Anharmonic Downward Distortion Following Method: A Case Study of H2CO S. Maeda, K. Ohno, K. Morokuma J. Phys. Chem. A, 2009, 113, 1704-1710.
40	Water-catalyzed gas-phase reaction of formic acid with hydroxyl radical: A computational investigation Y. Luo, S. Maeda, K. Ohno Chem. Phys. Lett., 2009, 469, 57-61.
39	Photochemical reactions of the low-lying excited states of formaldehyde: T-1/S-0 intersystem crossings, characteristics of the S-1 and T-1 potential energy surfaces, and a global T-1 potential energy surface P. Zhang, S. Maeda, K. Morokuma, B. J. Braams J. Chem. Phys., 2009, 130, 114304 (10 pages).
38	Automated Exploration of Stable Isomers of H+(H2O)(n) (n=5-7) via Ab Initio Calculations: An Application of the Anharmonic Downward Distortion Following Algorithm Y. Luo, S. Maeda, K. Ohno J. Comput. Chem., 2009, 30, 952-961.

2008: Satoshi Maeda: 8 件

37	Lowest Transition State for the Chirality-Determining Step in Ru((R)-BINAP)-Catalyzed Asymmetric Hydrogenation of Methyl-3-Oxobutanoate S. Maeda, K. Ohno J. Am. Chem. Soc., 2008, 130, 17228-17229.
36	Automated exploration of reaction channels K. Ohno, S. Maeda Phys. Scr., 2008, 78, 58121-58128.
35	Decomposition of alkyl hydroperoxide by a copper(I) complex: insights from density functional theory Y. Luo, S. Maeda, K. Ohno Tetrahedron Lett., 2008, 49, 6841-6845.
34	Intramolecular vibrational frequencies of water clusters (H2O)n (n=2-5): Anharmonic analyses using potential functions based on the scaled hypersphere search method Y. Watanabe, S. Maeda, K. Ohno J. Chem. Phys., 2008, 129, 074315 (9 pages).
33	A new global reaction route map on the potential energy surface of H(2)CO with unrestricted level S. Maeda, K. Ohno Chem. Phys. Lett., 2008, 460, 55-58.
32	DFT study on isomerization and decomposition of cuprous dialkyldithiophosphate and its reaction with alkylperoxy radical Y. Luo, S. Maeda, K. Ohno J. Phys. Chem. A, 2008, 112, 5720-5726.
31	Microsolvation of hydrogen sulfide: Exploration of H2S center dot(H2O)(n) and SH-center dot H3O+(H2O)(n-1) (n=5-7) cluster structures on ab initio potential energy surfaces by the scaled hypersphere search method S. Maeda, K. Ohno J. Phys. Chem. A, 2008, 112, 2962-2968.
30	Finding important, anharmonic terms in the sixth-order potential energy function by the scaled hypersphere search method: An application to vibrational analyses of molecules and clusters S. Maeda, Y. Watanabe, K. Ohno J. Chem. Phys., 2008, 128, 144111 (11 pages).

2007: Satoshi Maeda: 5 件

29	Automated exploration of adsorption structures of an organic molecule on RuH2-BINAP by the ONIOM method and the scaled hypersphere search method S. Maeda, K. Ohno J. Phys. Chem. A, 2007, 111, 13168-13171.
28	Quantum chemistry study of H+(H2O)(8): A global search for its isomers by the scaled hypersphere search method, and its thermal behavior Y. Luo, S. Maeda, K. Ohno J. Phys. Chem. A, 2007, 111, 10732-10737.
27	Global reaction route mapping on potential energy surfaces Of C2H7+ and C3H9+ Y. Watanabe, S. Maeda, K. Ohno Chem. Phys. Lett., 2007, 447, 21-26.
26	Insight into global reaction mechanism of C-2, H-4, O system from ab initio calculations by the scaled hypersphere search method X. Yang, S. Maeda, K. Ohno J. Phys. Chem. A, 2007, 111, 5099-5110.
25	Structures of water octamers (H2O)(8): Exploration on ab initio potential energy surfaces by the scaled hypersphere search method S. Maeda, K. Ohno J. Phys. Chem. A, 2007, 111, 4527-4534.

2006: Satoshi Maeda: 8 件

24	Global Mapping of Small Carbon Clusters Using the Scaled Hypersphere Search Method S. Maeda, B. Hajgató, K. Ohno AIP Conf. Proc., 2006, 855, 296-304.
23	Anisotropic interaction and stereoreactivity in a chemi-ionization process of OCS by collision with He*(2(3)S) metastable atoms T. Horio, S. Maeda, N. Kishimoto, K. Ohno J. Phys. Chem. A, 2006, 110, 11010-11017.
22	Global reaction route mapping on potential energy surfaces of formaldehyde, formic acid, and their metal-substituted analogues K. Ohno, S. Maeda J. Phys. Chem. A, 2006, 110, 8933-8941.
21	D-L conversion pathways between optical isomers of alanine: Applications of the scaled hypersphere search method to explore unknown reaction routes in a chiral system K. Ohno, S. Maeda Chem. Lett., 2006, 35, 492-493.
20	Conversion pathways between a fullerene and a ring among C-20 clusters by a sphere contracting walk method: Remarkable difference in local potential energy landscapes around the fullerene and the ring S. Maeda, K. Ohno J. Chem. Phys., 2006, 124, 174306 (7 pages).
19	Probing anisotropic interaction potentials of unsaturated hydrocarbons with He*(2 S-3) metastable atom: Attractive-site preference of sigma-direction in C2H2 and pi-direction in C2H4 T. Horio, T. Hatamoto, S. Maeda, N. Kishimoto, K. Ohno J. Chem. Phys., 2006, 124, 104308 (14 pages).
18	Generation mechanisms of amino acids in interstellar space via reactions between closed-shell species: Significance of higher energy isomers in molecular evolution S. Maeda, K. Ohno Astrophys. J., 2006, 640, 823-828.
17	Global analysis of reaction pathways on the potential energy surface of cyanoacetylene by the scaled hypersphere search method X. Yang, S. Maeda, K. Ohno Chem. Phys. Lett., 2006, 418, 208-216.

2005: Satoshi Maeda: 7 件

16	Development of a cooled He-*(2(3)S) beam source for measurements of state-resolved collision energy dependence of Penning ionization cross sections: Evidence for a stereospecific attractive well around methyl group in CH3CN T. Horio, M. Yamazaki, S. Maeda, T. Hatamoto, N. Kishimoto, K. Ohno J. Chem. Phys., 2005, 123, 194308 (13 pages).
15	A scaled hypersphere interpolation technique for efficient construction of multidimensional potential energy surfaces S. Maeda, Y. Watanabe, K. Ohno Chem. Phys. Lett., 2005, 414, 265-270.
14	Global investigation on the potential energy surface of CH3CN: Application of the scaled hypersphere search method X. Yang, S. Maeda, K. Ohno J. Phys. Chem. A, 2005, 109, 7319-7328.
13	Global mapping of equilibrium and transition structures on potential energy surfaces by the scaled hypersphere search method: Applications to ab initio surfaces of formaldehyde and propyne molecules S. Maeda, K. Ohno J. Phys. Chem. A, 2005, 109, 5742-5753.
12	A new approach for finding a transition state connecting a reactant and a product without initial guess: applications of the scaled hypersphere search method to isomerization reactions of HCN, (H2O)(2), and alanine dipeptide S. Maeda, K. Ohno Chem. Phys. Lett., 2005, 404, 95-99.
11	Two-dimensional Penning ionization electron spectroscopic study on outer characteristics of molecules K. Ohno, M. Yamazaki, S. Maeda, N. Kishimoto J. Electron Spectrosc. Relat. Phenom., 2005, 142, 283-293.
10	Penning ionization electron spectroscopy of C6H6 by collision with He*(2(3)S) metastable atoms and classical trajectory calculations: Optimization of ab initio model potentials M. Yamazaki, S. Maeda, N. Kishimoto, K. Ohno J. Chem. Phys., 2005, 122, 044303 (9 pages).

2004: Satoshi Maeda: 5 件

9	Ab initio studies on synthetic routes of glycine from simple molecules via ammonolysis of acetolactone: Applications of the scaled hypersphere search method S. Maeda, K. Ohno Chem. Lett., 2004, 33, 1372-1373.
8	No activation barrier synthetic route of glycine from simple molecules (NH3, CH2, and CO2) via carboxylation of ammonium ylide: a theoretical study by the scaled hypersphere search method S. Maeda, K. Ohno Chem. Phys. Lett., 2004, 398, 240-244.
7	Determination of outer shape of molecular orbitals based on two-dimensional Penning ionization electron spectroscopy for N-2 and CO by He*2(3)S M. Yamazaki, S. Maeda, K. Ohno Chem. Phys. Lett., 2004, 391, 366-373.
6	A scaled hypersphere search method for the topography of reaction pathways on the potential energy surface K. Ohno, S. Maeda Chem. Phys. Lett., 2004, 384, 277-282.
5	An overlap expansion method for improving ab initio model potentials: Anisotropic intermolecular potentials of N-2, CO, and C2H2 with He-*(2 S-3) S. Maeda, M. Yamazaki, N. Kishimoto, K. Ohno J. Chem. Phys., 2004, 120, 781-790.

2003: Satoshi Maeda: 2 件

4	Collision-energy-resolved Penning ionization electron spectroscopy of OCS with He*(2(3)S) metastable atoms N. Kishimoto, T. Horio, S. Maeda, K. Ohno Chem. Phys. Lett., 2003, 379, 332-339.
3	A new method for constructing multidimensional potential energy surfaces by a polar coordinate interpolation technique S. Maeda, K. Ohno Chem. Phys. Lett., 2003, 381, 177-186.

2002: Satoshi Maeda: 2 件

2	Classical trajectory calculations for collision-energy/electron-energy resolved two-dimensional Penning ionization electron spectra of N-2, CO, and CH3CN with metastable He-*(2(3)S) atoms M. Yamazaki, S. Maeda, N. Kishimoto, K. Ohno J. Chem. Phys., 2002, 117, 5707-5721.
1	Classical trajectory calculations of collision energy dependence of Penning ionization cross-sections for N-2 and CO by He*2(3)S; optimization of anisotropic model potentials M. Yamazaki, S. Maeda, N. Kishimoto, K. Ohno Chem. Phys. Lett., 2002, 355, 311-318.