Publication
S. Maeda, H. B. Schlegel, Tools for exploring potential energy surfaces., in V. Blum, T. L. Windus, et al., Roadmap on methods and software for electronic structure based simulations in chemistry and materials., Electron. Struct., https://doi.org/10.1088/2516-1075/ad48ec
Z. J. Wang, S. Wang, J. Jiang, Y. Hu, T. Nakajima, S. Maeda, S. L. Craig, J. P. Gong, Effect of the Activation Force of Mechanophore on Its Activation Selectivity and Efficiency in Polymer Networks., J. Am. Chem. Soc., https://doi.org/10.1021/jacs.4c01879
K. Watanabe, K. Shibata, T. Ichino, Y. Ide, T. Yoneda, S. Maeda, Y. Inokuma, Strain-Based Design, Direct Macrocyclization, and Metal Complexation of Thiazole-Containing Calix[3]pyrrole Analogues., Inorg. Chem. Front., https://doi.org/10.1039/D4QI00684D
Y. Harabuchi, T. Yokoyama, W. Matsuoka, T. Oki, S. Iwata, S. Maeda, Differentiating the Yield of Chemical Reactions Using Parameters in First-Order Kinetic Equations to Identify Elementary Steps That Control the Reactivity from Complicated Reaction Path Networks., J. Phys. Chem. A, 2024, 128, 2883–2890.
K. Miyajima, T. Nagata, F. Mafune, T. Ichino, S. Maeda, T. Yoshinaga, M. Miura, T. Hayashi, Size-dependent reactivity of Rh cationic clusters to reduce NO by CO in gas phase at high temperatures., Phys. Chem. Chem. Phys., 2024, 26, 13131-13139.
S. Nagami, R. Kaguchi, T. Akahane, Y. Harabuchi, T. Taniguchi, K. Monde, S. Maeda, S. Ichikawa, A. Katsuyama, Photoinduced dual bond rotation of a nitrogen-containing system realized by chalcogen substitution., Nat. Chem., https://doi.org/10.1038/s41557-024-01461-9
S. R. Mangaonkar, H. Hayashi, W. Kanna, S. Debbarma, Y. Harabuchi, S. Maeda, T. Mita, γ-Butyrolactone Synthesis from Allylic Alcohols Using the CO2 Radical Anion., Precis. Chem., 2024, 2, 88–95.
T. Ito, S. Maeda, Y. Harabuchi, Exploring Downhill Bifurcations in [3, 3]-Sigmatropic Rearrangement by Finding Transitions from an Uphill Bifurcation to a Downhill Bifurcation., J. Chem. Theory Comput., 2024, 20, 2049–2057.
H. Okada, S. Maeda, On Accelerating Substrate Optimization Using Computational Gibbs Energy Barriers: A Numerical Consideration Utilizing a Computational Data Set., ACS Omega, 2024, 9, 7123–7131.
Y. Shiratori, J. Jiang, K. Kubota, S. Maeda, H. Ito, Ring Expansion of Cyclic Boronates via Oxyboration of Arynes., J. Am. Chem. Soc., 2024, 146, 1765–1770.
K. Kubota, J. Jiang, Y. Kamakura, R. Hisazumi, T. Endo, D. Miura, S. Kubo, S. Maeda, H. Ito, Using Mechanochemistry to Activate Commodity Plastics as Initiators for Radical Chain Reactions of Small Organic Molecules., J. Am. Chem. Soc., 2024, 146, 1062–1070.
Y. Li, B. Xue, J. Yang, J. Jiang, J. Liu, Y. Zhou, J. Zhang, M. Wu, Y. Yuan, Z. Zhu, Z. J. Wang, Y. Chen, Y. Harabuchi, T. Nakajima, W. Wang, S. Maeda, J. P. Gong, Y. Cao, Azobenzene as a photoswitchable mechanophore., Nat. Chem., 2024, 16, 446–455.
Y. Murata, C. Özen, S. Maeda, T. Fukushima, Y. Shoji, Skeletal rearrangement of a boron-containing annulenic molecule into a macrocycle bridged by an electronically stabilized boron cation., Chem. Commun., 2023, 59, 13635-13638.
A. Mutsuji, K. Saita, S. Maeda, An energy decomposition and extrapolation scheme for evaluating electron transfer rate constants: A case study on electron self-exchange reactions of transition metal complexes., RSC Adv., 2023, 13, 32097-32103.
H. Hayashi, S. Maeda, T. Mita, Quantum Chemical Calculations for Reaction Prediction in the Development of Synthetic Methodologies., Chem. Sci., 2023, 14, 11601-11616.
T. Hasegawa, S. Hagiwara, M. Otani, S. Maeda, A Combined Reaction Path Search and Hybrid Solvation Method for the Systematic Exploration of Elementary Reactions at the Solid–Liquid Interface., J. Phys. Chem. Lett., 2023, 14, 8796–8804.
H. Nabata, S. Maeda, Systematic Search for Thermal Decomposition Pathways of Formic Acid on Anatase TiO2 (101) Surface., ChemCatChem, 2023, 15, e202300752.
X. Wang, C. Feng, J. Jiang, S. Maeda, K. Kubota, H. Ito, Stereospecific synthesis of silicon-stereogenic optically active silylboranes and general synthesis of chiral silyl Anions., Nat. Commun., 2023, 14, 5561.
M. Kuwahara, Y. Harabuchi, S. Maeda, J. Fujima, K. Takahashi, Searching chemical action and network (SCAN): an interactive chemical reaction path network platform., Digital Discovery, 2023, 2, 1104-1111.
H. Takano, H. Katsuyama, H. Hayashi, M. Harukawa, M. Tsurui, S. Shoji, Y. Hasegawa, S. Maeda, T. Mita, Synthesis of Bicyclo [1.1. 1] pentane (BCP)‐Based Straight‐Shaped Diphosphine Ligands., Angew. Chem. Int. Ed., 2023, 62, e202303435.
R. Staub, P. Gantzer, Y. Harabuchi, S. Maeda, A. Varnek, Challenges for Kinetics Predictions via Neural Network Potentials: A Wilkinson’s Catalyst Case., Molecules, 2023, 28, 4477.
E. Tomita, M. Kojima, Y. Nagashima, K. Tanaka, H. Sugiyama, Y. Segawa, A. Furukawa, K. Maenaka, S. Maeda, T. Yoshino, S. Matsunaga, An Electron‐Deficient CpE Iridium (III) Catalyst: Synthesis, Characterization, and Application to Ether‐Directed C–H Amidation., Angew. Chem. Int. Ed., 2023, 135, e202301259.
W. Matsuoka, Y. Harabuchi, S. Maeda, Virtual Ligand Strategy in Transition Metal Catalysis Toward Highly Efficient Elucidation of Reaction Mechanisms and Computational Catalyst Design., ACS Catal., 2023, 13, 5697–5711.
Y. Zheng, J. Jiang, M. Jin, D. Miura, F. X. Lu, K. Kubota, T. Nakajima, S. Maeda, H. Ito, J. P. Gong, In Situ and Real-Time Visualization of Mechanochemical Damage in Double-Network Hydrogels by Prefluorescent Probe via Oxygen-Relayed Radical Trapping., J. Am. Chem. Soc., 2023, 145, 7376-7389.
W. Matsuoka, Y. Harabuchi, Y. Nagata, S. Maeda, Highly Chemoselective Ligands for Suzuki–Miyaura Cross-Coupling Reaction Based on Virtual Ligand-Assisted Screening., Org. Biomole. Chem., 2023, 21, 3132-3142.
S. R. Mangaonkar, H. Hayashi, H. Takano, W. Kanna, S. Maeda, T. Mita, Photoredox/HAT-Catalyzed Dearomative Nucleophilic Addition of the CO2 Radical Anion to (Hetero)Aromatics., ACS Catal., 2023, 13, 2482-2488.
S. Maeda, Y. Harabuchi, H. Hayashi, T. Mita, Toward Ab Initio Reaction Discovery Using the Artificial Force Induced Reaction Method., Annu. Rev. Phys. Chem., 2023, 74, 287-311.
A. Nakao, Y. Harabuchi, S. Maeda, K. Tsuda, Exploring the Quantum Chemical Energy Landscape with GNN-Guided Artificial Force., J. Chem. Theory Comput., 2023, 19, 713-717.
B. B. Skjelstad, Y. Hijikata, S. Maeda, Early-Stage Formation of the SIFSIX-3-Zn Metal–Organic Framework: An Automated Computational Study., Inorg. Chem., 2023, 62, 1210–1217.
Y. Harabuchi, H. Hayashi, H. Takano, T. Mita, S. Maeda, Oxidation and Reduction Pathways in the Knowles Hydroamination via a Photoredox‐Catalyzed Radical Reaction., Angew. Chem. Int. Ed., 2023, 135, e202211936.
T. Mita, H. Takano, H. Hayashi, W. Kanna, Y. Harabuchi, K. N. Houk, S. Maeda, Prediction of High-Yielding Single-Step or Cascade Pericyclic Reactions for the Synthesis of Complex Synthetic Targets., J. Am. Chem. Soc., 2022, 144, 22985-23000.
H. Takano, H. Katsuyama, H. Hayashi, W. Kanna, Y. Harabuchi, S. Maeda, T. Mita, A theory-driven synthesis of symmetric and unsymmetric 1, 2-bis (diphenylphosphino) ethane analogues via radical difunctionalization of ethylene., Nat. Commun., 2022, 13, 7034.
P. Gao, J. Jiang, S. Maeda, K. Kubota, H. Ito, Mechanochemically generated calcium‐based heavy Grignard reagents and their application to carbon–carbon bond‐forming reactions., Angew. Chem. Int. Ed., 2022, 134, e202207118.
H. Hayashi, H. Katsuyama, H. Takano, Y. Harabuchi, S. Maeda, T. Mita, In silico reaction screening with difluorocarbene for N-difluoroalkylative dearomatization of pyridines., Nat. Synth., 2022, 1, 804-814.
B. B. Skjelstad, T. Helgaker, S. Maeda, D. Balcells, Oxyl Character and Methane Hydroxylation Mechanism in Heterometallic M(O)Co3O4 Cubanes (M = Cr, Mn, Fe, Mo, Tc, Ru, and Rh)., ACS Catal., 2022, 12, 12326-12335.
N. Aizawa, Y.-J. Pu, Y. Harabuchi, A. Nihonyanagi, R. Ibuka, H. Inuzuka, B. Dhara, Y. Koyama, K.-i. Nakayama, S. Maeda, F. Araoka, D. Miyajima, Delayed fluorescence from inverted singlet and triplet excited states., Nature, 2022, 609, 502-506.
K. Takahashi, I. Miyazato, S. Maeda, L. Takahashi, Designing transformer oil immersion cooling servers for machine learning and first principle calculations., PLOS ONE, 2022, 17, e0266880.
W. M. C. Sameera, Y. Sumiya, B. B. Skjelstad, S. Maeda, Automated Mechanism Discovery., in Comprehensive Computational Chemistry editted by R. J. Boyd and M. Yáñez, https://doi.org/10.1016/B978-0-12-821978-2.00003-9.
K. Suzuki, S. Maeda, Multistructural microiteration combined with QM/MM-ONIOM electrostatic embedding., Phys. Chem. Chem. Phys., 2022, 24, 16762-16773.
A. Nakao, Y. Harabuchi, S. Maeda, K. Tsuda, Leveraging algorithmic search in quantum chemical reaction path finding., Phys. Chem. Chem. Phys., 2022, 24, 10305-10310.
Y. Sumiya, Y. Harabuchi, Y. Nagata, S. Maeda, Quantum chemical calculations to trace back reaction paths for the prediction of reactants., JACS Au, 2022, 2, 1181-1188.
W. Matsuoka, Y. Harabuchi, S. Maeda, Virtual-Ligand-Assisted Screening Strategy to Discover Enabling Ligands for Transition Metal Catalysis., ACS Catal., 2022, 12, 3752-3766.
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, Enhancement of the mechanical and thermal transport properties of carbon nanotube yarns by boundary structure modulation., Nanotechnology, 2022, 33, 235707 (10 pages).
Y. You, W. Kanna, H. Takano, H. Hayashi, S. Maeda, T. Mita, Electrochemical Dearomative Dicarboxylation of Heterocycles with Highly Negative Reduction Potentials., J. Am. Chem. Soc., 2022, 144, 3685-3695.
Z. J. Wang, J. Jiang, Q. Mu, S. Maeda, T. Nakajima, J. P. Gong, Azo-Crosslinked Double-Network Hydrogels Enabling Highly Efficient Mechanoradical Generation., J. Am. Chem. Soc., 2022, 144, 3154-3161.
T. Ito, S. Maeda, Y. Harabuchi, Kinetic Analysis of a Reaction Path Network Including Ambimodal Transition States: A Case Study of an Intramolecular Diels–Alder Reaction., J. Chem. Theory Comput., 2022, 18, 1663-1671.
T. Nakamura, S. Sakaue, K. Fujii, Y. Harabuchi, S. Maeda, S. Iwata, Selecting molecules with diverse structures and properties by maximizing submodular functions of descriptors learned with graph neural networks., Sci. Rep., 2022, 12, 1124 (18 pages).
H. Suzuki, I. Miyazato, T. Hussain, F. Ersan, S. Maeda, K. Takahashi, Designing two-dimensional dodecagonal boron nitride., CrystEngComm, 2022, 24, 471-474.
Y. Ishigaki, T. Tadokoro, Y. Harabuchi, Y. Hayashi, S. Maeda, T. Suzuki, Anthraquinodimethane Ring-flip in Sterically Congested Alkenes: Isolation of Isomer and Elucidation of Intermediate through Experimental and Theoretical Approach., Bull. Chem. Soc. Jpn., 2022, 95, 38-46.
H. Okada, S. Maeda, A dataset of computational reaction barriers for the Claisen rearrangement: Chemical and numerical analysis., Mol. Infom., 2022, 41, 2100216 (7 pages).
R. Takahashi, A. Hu, P. Gao, Y. Gao, Y. Pang, T. Seo, J. Jiang, S. Maeda, H. Takaya, K. Kubota, H. Ito, Mechanochemical synthesis of magnesium-based carbon nucleophiles in air and their use in organic synthesis., Nat. Commun., 2021, 12, 6691 (10 pages).
T. Shibata, N. Shiozawaa, S. Nishibea, H. Takano, S. Maeda, 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., Org. Chem. Front., 2021, 8, 6985-6991.
W. Kanna, Y. Harabuchi, H. Takano, H. Hayashi, S. Maeda, T. Mita, Carboxylation of a Palladacycle Formed via C(sp3)–H Activation: Theory-Driven Reaction Design., Chem. Asian J., 2021, 16, 4072-4080.
H. Takano, Y. You, H. Hayashi, Y. Harabuchi, S. Maeda, T. Mita, Radical Difunctionalization of Gaseous Ethylene Guided by Quantum Chemical Calculations: Selective Incorporation of Two Molecules of Ethylene., Acs Omega, 2021, 6, 33846-33854.
K. Sugiyama, K. Saita, S. Maeda, A reaction route network for methanol decomposition on a Pt(111) surface., J. Comput. Chem., 2021, 42, 2163-2169.
D. Yang, P. Bao, Z. Yang, Z. Chen, S. Sakaki, S. Maeda, G. X. Zeng, Pincer-Type Phosphorus Compounds with Boryl-Pendant and Application in Catalytic H2 Generation from Ammonia-Borane: A Theoretical Study., ChemCatChem, 2021, 13, 3925-3929.
K. Takahashi, S. Maeda, Mining hydroformylation in complex reaction network via graph theory., RSC Adv., 2021, 11, 23235-23240.
T. Ohmura, Y. Morimasa, T. Ichino, Y. Miyake, Y. Murata, M. Suginome, K. Tajima, T. Taketsugu, S. Maeda, Mechanism of 2,6-Dichloro-4,4’-bipyridine-Catalyzed Diboration of Pyrazines Involving a Bipyridine-Stabilized Boryl Radical., Bull. Chem. Soc. Jpn., 2021, 94, 1894-1902.
K. Kubota, N. Toyoshima, D. Miura, J. Jiang, S. Maeda, M. Jin, H. Ito, Introduction of a Luminophore into Generic Polymers via Mechanoradical Coupling with a Prefluorescent Reagent., Angew. Chem. Int. Ed., 2021, 60, 16003-16008.
H. Hayashi, H. Takano, H. Katsuyama, Y. Harabuchi, S. Maeda, T. Mita, Synthesis of Difluoroglycine Derivatives from Amines, Difluorocarbene, and CO2: Computational Design, Scope, and Application., Chem. Eur. J., 2021, 27, 10040-10047.
Y. Murata, K. Matsunagi, J. Kashida, Y. Shoji, C. Özen, S. Maeda, T. Fukushima, Observation of Borane–Olefin Proximity Interaction Governing the Structure and Reactivity of Boron‐Containing Macrocycles., Angew. Chem. Int. Ed., 2021, 60, 14630-14635.
P. J. C. Pelaez, S. Maeda, K. Morokuma, Non-adiabatic dynamic of atmospheric unimolecular photochemical reactions of 4, 4-difluoro-crotonaldehyde using TD-DFT and TSH approaches., Int. J. Quantum. Chem., 2021, 121, e26663 (14 pages).
S. Maeda, Y. Harabuchi, Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force., WIREs Comput. Mol. Sci., 2021, 11, e1538 (23 pages).
A. R. Pradipta, P. Ahmadi, K. Terashima, K. Muguruma, M. Fujii, T. Ichino, S. Maeda, K. Tanaka, Targeted 1,3-dipolar cycloaddition with acrolein for cancer prodrug activation., Chem. Sci., 2021, 12, 5438-5449.
Y. Kamei, Y. Seino, Y. Yamaguchi, T. Yoshino, S. Maeda, M. Kojima, S. Matsunaga, Silane- and peroxide-free hydrogen atom transfer hydrogenation using ascorbic acid and cobalt-photoredox dual catalysis., Nat. Commun., 2021, 12, 966 (9 pages).
T. Gimadiev, R. Nugmanov, D. Batyrshin, T. Madzhidov, S. Maeda, P. Sidorov, A. Varnek, Combined Graph/Relational Database Management System for Calculated Chemical Reaction Pathway Data., J. Chem. Inf. Model., 2021, 61, 554-559.
S. Kinoshita, Y. Harabuchi, Y. Inokuchi, S. Maeda, M. Ehara, K. Yamazaki, T. Ebata, Substitution effect on the nonradiative decay and trans → cis photoisomerization route: a guideline to develop efficient cinnamate-based sunscreens., Phys. Chem. Chem. Phys., 2021, 23, 834-845.
K. Matsuoka, N. Konami, M. Kojima, T. Mita, K. Suzuki, S. Maeda, T. Yoshino, S. Matsunaga, Chemoselective Cleavage of Si−C(sp3) Bonds in Unactivated Tetraalkylsilanes Using Iodine Tris(trifluoroacetate)., J. Am. Chem. Soc., 2021, 143, 103-108.
Y. Kitagawa, S. Wada, M. D. J. Islam, K. Saita, M. Gon, K. Fushimi, K. Tanaka, S. Maeda, Y. Hasegawa, Chiral lanthanide lumino-glass for a circularly polarized light security device., Commun. Chem., 2020, 3, 119 (5 pages).
O. Cihan, T. Satoh, S. Maeda, A theoretical study on the alkali metal carboxylate-promoted L-Lactide polymerization., J. Comput. Chem., 2020, 41, 2197-2202.
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, Phonon transport probed at carbon nanotube yarn/sheet boundaries by ultrafast structural dynamics., Carbon, 2020, 170, 165-173.
N. Aizawa, Y. Harabuchi, S. Maeda, Y.-J. Pu, Kinetic prediction of reverse intersystem crossing in organic donor–acceptor molecules., Nat. Commun., 2020, 11, 3909 (6 pages).
H. Saito, K. Yamamoto, Y. Sumiya, K. Nogi, S. Maeda, H. Yorimitsu, Palladium‐Catalyzed C-H Iodination of Arenes by Means of Sulfinyl Directing Groups., Chem. Asian J., 2020, 15, 2442-2446.
M. Takagi, S. Maeda, Global Search for Crystal Structures of Carbon under High Pressure., ACS Omega, 2020, 5, 18142-18147.
M. Hatanaka, T. Yoshimura, S. Maeda, Artificial Force Induced Reaction Method for Systematic Elucidation of Mechanism and Selectivity in Organometallic Reactions., Top. Organomet. Chem., 2020, 67, 57-80.
T. Ito, Y. Harabuchi, S. Maeda, AFIR Explorations of Transition States of Extended Unsaturated Systems: Automatic Location of Ambimodal Transition States., Phys. Chem. Chem. Phys., 2020, 22, 13942-13950.
T. Mita, Y. Harabuchi, S. Maeda, Discovery of a Synthesis Method for a Difluoroglycine Derivative based on a Path Generated by Quantum Chemical Calculations., Chem. Sci., 2020, 11, 7569-7577.
T. Matsuno, M. Someya, S. Sato, S. Maeda, H. Isobe, Ineffective OH‐pinning of the Flipping Dynamics of a Spherical Guest within a Tight‐fitting Tube., Angew. Chem. Int. Ed., 2020, 59, 14570-14576.
H. Nabata, M. Takagi, K. Saita, S. Maeda, Computational Searches for Crystal Structures of Dioxides of Group 14 Elements (CO2, SiO2, GeO2) under Ultrahigh Pressure., RSC Adv., 2020, 10, 22156-22163.
Y. Matsuda, Y. Hirano, S. Mizutani, D. Sakai, A. Fujii, S. Maeda, K. Ohno, Migrations and Catalytic Action of Water Molecules in the Ionized Formamide–(H2O)2 Cluster., J. Phys. Chem. A, 2020, 124, 2802-2807.
K. Ikemoto, T. Tokuhira, A. Uetani, Y. Harabuchi, S. Sato, S. Maeda, H. Isobe, Fluorescence Enhancement of Aromatic Macrocycles by Lowering Excited Singlet State Energies., J. Org. Chem., 2020, 85, 150-157.
Y. Sumiya, S. Maeda, Rate Constant Matrix Contraction Method for Systematic Analysis of Reaction Path Networks., Chem. Lett., 2020, 49, 553-564.
Y. Sumiya, S. Maeda, Paths of Chemical Reactions and Their Networks: From Geometry Optimization to Automated Search and Systematic Analysis., in "Chemical Modelling: Volume 15 (Specialist Periodical Reports)" ed. by M. Springborg and J.-O. Joswig, Royal Society of Chemistry, 2020, pp. 28-69.
Y. Sumiya, Y. Tabata, S. Maeda, Understanding Acetalization Reaction Based on Its Reaction Path Network., ChemSystemsChem, 2020, 2, e190002 (7 pages).
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. Fujimori, C. Itoh, T. Nishikawa, Y. Yamashita, T. Kiwa, S. Koshihara, S. Maeda, Y. Hayashi, One-minute Joule annealing enhances the thermoelectric properties of carbon nanotube yarns via the formation of graphene at the Interface., ACS Appl. Energy Mater., 2019, 2, 7700-7708.
S. Maeda, Y. Harabuchi, K. Saita, Global Reaction Route Mapping Strategy: A Tool for Finding New Chemistry in Computers., in "Molecular Technology, Volume 3: Materials Innovation" ed. by H. Yamamoto and T. Kato, Wiley-VCH, 2019, pp. 173-199.
S. Kinoshita, Y. Inokuchi, Y. Onitsuka, H. Kohguchi, N. Akai, T. Shiraogawa, M. Ehara, K. Yamazaki, Y. Harabuchi, S. Maeda, T. Ebata, Direct Observation of the Doorway 1nπ* State of Methylcinnamate and Hydrogen-bonding Effects on the Photochemistry of Cinnamate-based Sunscreens., Phys. Chem. Chem. Phys., 2019, 21, 19755-19763.
S. Yorimoto, A. Tsubouchi, H. Mizoguchi, H. Oikawa, Y. Tsunekawa, T. Ichino, S. Maeda, H. Oguri, Zn(OTf)2-mediated Annulations of N-propargylated Tetrahydrocarbolines: Divergent Synthesis of Four Distinct Alkaloidal Scaffolds., Chem. Sci., 2019, 10, 5686-5698.
S. Maeda, Y. Harabuchi, On Benchmarking of Automated Methods for Performing Exhaustive Reaction Path Search., J. Chem. Theory Comput., 2019, 15, 2111-2115.
K. Sugiyama, Y. Sumiya, M. Takagi, K. Saita, S. Maeda, Understanding CO oxidation on Pt(111) surface based on reaction route network., Phys. Chem. Chem. Phys., 2019, 21, 14366-14375.
C. Özen, Y. Shoji, T. Fukushima, S. Maeda, A Theoretical Study on the Mechanism of the Oxidative Deborylation/C–C Coupling Reaction of Borepin Derivatives., J. Org. Chem., 2019, 84, 1941-1950.
T. Ichino, M. Takagi, S. Maeda, A Systematic Study on Bond Activation Energies of NO, N₂, and O₂ on Hexamers of Eight Transition Metals., ChemCatChem, 2019, 11, 1346-1353.
S. Debnath, X. Song, M. Fagiani, M. Weichman, M. Gao, S. Maeda, T. Taketsugu, W. Schöllkopf, A. Lyalin, D. Neumark, K. Asmis, CO2 Adsorption on Ti3O6-: A Novel Carbonate Binding Motif., J. Phys. Chem. C (Hans-Joachim Freund and Joachim Sauer Festschrift issue), 2019, 123, 8439-8446.
Y. Yamakita, N. Yokoyama, X. Bing, N. Shiokawa, Y. Harabuchi, S. Maeda, T. Kobayashi, Femtosecond electronic relaxation and real-time vibrational dynamics in 2’-hydroxychalcone., Phys. Chem. Chem. Phys., 2019, 21, 5344-5358.
Y. Harabuchi, M. Hatanaka, S. Maeda, Exploring approximate geometries of minimum energy conical intersections by TDDFT calculations., Chem. Phys. Lett. X, 2019, 2, 100007 (8 pages).
K. Suzuki, S. Maeda, K. Morokuma, Roles of Closed- and Open-loop conformations in Large-scale Structural Transitions of L-Lactate Dehydrogenase., ACS Omega, 2019, 4, 1178–1184.
T. Iwasa, T. Sato, M. Takagi, M. Gao, A. Lyalin, M. Kobayashi, K.-i. Shimizu, S. Maeda, T. Taketsugu, Combined Automated Reaction Pathway Searches and Sparse Modeling Analysis for Catalytic Properties of Lowest Energy Twins of Cu13., J. Phys. Chem. A, 2019, 123, 210–217.
Y. Sumiya, S. Maeda, A Reaction Path Network for Wohler's Urea Synthesis., Chem. Lett., 2019, 48, 47-50.
M. Fumanal, Y. Harabuchi, E. Gindensperger, S. Maeda, C. Daniel, Excited State Reactivity of [Mn(imidazole)(CO)3(phen)]+: a structural exploration., J. Comput. Chem. (Memorial Festschrift for Keiji Morokuma issue), 2019, 40, 72–81.
A. Marciniak, K. Yamazaki, S. Maeda, M. Reduzzi, V. Despré, M. Hervé, M. Meziane, T. A. Niehaus, V. Loriot, A. I. Kuleff, B. Schindler, I. Compagnon, G. Sansone, F. Lepine, Ultrafast Nonadiabatic Cascade and Subsequent Photofragmentation of Extreme Ultraviolet Excited Caffeine Molecule., J. Phys. Chem. Lett., 2018, 9, 6927–6933.T.
Tsutsumi, Y. Harabuchi, R. Yamamoto, S. Maeda, T. Taketsugu, On-the-fly molecular dynamics study of the excited-state branching reaction of α-methyl-cis-stilbene., Chem. Phys., 2018, 515, 564-571.
R. A. Ingle, Gareth M. Roberts, Katharina Röttger, Hugo J. B. Marroux, Frank D. Sönnichsen, Ming Yang, Łukasz Szyc, Y. Harabuchi, S. Maeda, Friedrich Temps, A. J. Orr-Ewing, Resolving the Excited State Relaxation Dynamics of Guanosine Monomers and Hydrogen-Bonded Homodimers in Chloroform Solution., Chem. Phys., 2018, 515, 480-492.
K. Saita, M. Takagi, Y. Harabuchi, H. Okada, S. Maeda, Exploring potential crossing seams in periodic systems: Intersystem crossing pathways in the benzene crystal., J. Chem. Phys., 2018, 149, 072329 (9 pages).
Y. Sumiya, S. Maeda, Designing Backbone of Hexasilabenzene Derivatives Possessing a High Unimolecular Kinetic Stability., Chem. Eur. J., 2018, 24, 12264-12268.
S. Sato, K. Saita, K. Sekizawa, S. Maeda, T. Morikawa, Low-energy electrocatalytic CO2 reduction in water over Mn-complex catalyst electrode aided by a nanocarbon support and K+ cations., ACS Cat., 2018, 8, 4452-4458.
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, Different Photoisomerization Routes Found in the Structural Isomers of Hydroxy Methylcinnamate., Phys. Chem. Chem. Phys., 2018, 20, 17583-17598.
Y. Harabuchi, K. Saita, S. Maeda, Exploring radiative and nonradiative decay paths in indole, isoindole, quinoline, and isoquinoline., Photochem. Photobiol. Sci., 2018, 17, 315-322.
S. Maeda, K. Sugiyama, Y. Sumiya, M. Takagi, K. Saita, Global Reaction Route Mapping for Surface Adsorbed Molecules: A Case Study for H2O on Cu(111) Surface., Chem. Lett., 2018, 47, 396-399.
T. Tsutsumi, Y. Harabuchi, Y. Ono, S. Maeda, T. Taketsugu*, Analyses of Trajectory on-the-Fly based on the Global Reaction Route Map., Phys. Chem. Chem. Phys., 2018, 20, 1364-1372.
S. Maeda*, Y. Harabuchi, M. Takagi, K. Saita, K. Suzuki, T. Ichino, Y. Sumiya, K. Sugiyama, Y. Ono, Implementation and Performance of the Artificial Force Induced Reaction Method in the GRRM17 Program., J. Comput. Chem., 2018, 39, 233-251.
A. Furuhama*, T. Imamura, S. Maeda, T. Taketsugu, Theoretical Study of Initial Reactions of Amine (CH3)nNH(3-n) (n = 1, 2, 3) with Ozone., Chem. Phys. Lett., 2017, 692, 111-116.
X. Song, M. R. Fagiani, S. Debnath, M. Gao, S. Maeda, T. Taketsugu, S. Gewinner, W. Schöllkopf, K. R. Asmis*, A. Lyalin*, Excess Charge Driven Dissociative Hydrogen Adsorption on Ti2O4-., Phys. Chem. Chem. Phys., 2017, 19, 23154-23161.
K. Suzuki*, K. Morokuma, S. Maeda*, Multistructural Microiteration Technique for Geometry Optimization and Reaction Path Calculation in Large Systems., J. Comput. Chem., 2017, 38, 2213-2221.
M. Takagi, T. Taketsugu, H. Kino, Y. Tateyama, K. Terakura, S. Maeda*, Global Search for Low-lying Crystal Structures Using the Artificial Force Induced Reaction Method: A Case Study on Carbon., Phys. Rev. B, 2017, 95, 184110 (11 pages).
R. Uematsu, C. Saka, Y. Sumiya, T. Ichino, T. Taketsugu, S. Maeda*, An Autocatalytic Cycle in Autoxidation of Triethylborane., Chem. Comm., 2017, 53, 7302-7305.
T. Yoshimura, S. Maeda*, T. Taketsugu, M. Sawamura, K. Morokuma*, S. Mori*, Exploring the Full Catalytic Cycle of Rhodium(I)-BINAP-Catalysed Isomerisation of Allylic Amines: A Graph Theory Approach for Path Optimisation., Chem. Sci., 2017, 8, 4475-4488.
E. Yamamoto, S. Maeda, T. Taketsugu, H. Ito*, Transition-Metal-Free Boryl Substitution using Silylboranes and Alkoxy Bases., Synlett, 2017, 28, 1258-1267.
Y. Harabuchi*, T. Taketsugu, S. Maeda*, Combined Gradient Projection / Single Component Artificial Force Induced Reaction (GP/SC-AFIR) Method for an Efficient Search of Minimum Energy Conical Intersection (MECI) Geometries., Chem. Phys. Lett., 2017, 674, 141-145.
M. Gao, D. Horita, Y. Ono, A. Lyalin*, S. Maeda*, T. Taketsugu*, Isomerization in Gold Clusters upon O2 Adsorption., J. Phys. Chem. C, 2017, 121, 2661-2668.
Y. Sumiya, T. Taketsugu, S. Maeda*, Full Rate Constant Matrix Contraction Method for Obtaining Branching Ratio of Unimolecular Decomposition., J. Comput. Chem., 2017, 38, 101-109.
Y. Harabuchi, R. Yamamoto, S. Maeda, S. Takeuchi, T. Tahara, T. Taketsugu, Ab Initio Molecular Dynamics Study of the Photoreaction of 1,1′-Dimethylstilbene upon S0 → S1 Excitation., J. Phys. Chem. A, 2016, 120, 8804-8812.
K. Vong, S. Maeda, K. Tanaka, Propargyl-assisted Selective Amidation Applied in C-terminal Glycine Peptide Conjugation., Chem. Eur. J., 2016, 22, 18865-18872.
G. Zeng, S. Maeda, T. Taketsugu, S. Sakaki, Catalytic Hydrogenation of Carbon Dioxide with Ammonia–Borane by Pincer-Type Phosphorus Compounds: Theoretical Prediction., J. Am. Chem. Soc., 2016, 138, 13481-13484.
K. Yamazaki, Y. Miyazaki, Y. Harabuchi, T. Taketsugu, S. Maeda, Y. Inokuchi, S.-n. Kinoshita, M. Sumida, Y. Onitsuka, H. Kohguchi, M. Ehara, T. Ebata, Multi-Step Intersystem Crossing Pathways in Cinnamate-Based UV-B Sunscreens., J. Phys. Chem. Lett., 2016, 7, 4001-4007.
D. T. Ha, K. Yamazaki, Y. Wang, M. Alcamí, S. Maeda, H. Kono, F. Martín, E. Kukk, Fragmentation Network of Doubly Charged Methionine: Interpretation Using Graph Theory., J. Chem. Phys.2016, 145, 094302 (9 pages).
H. Xiao, S. Maeda, K. Morokuma, Theoretical Insight into the Wavelength-dependent Photodissociation Mechanism of Nitric Acid., Phys. Chem. Chem. Phys., 2016, 18, 24582-24590.
Y. Harabuchi, T. Taketsugu, S. Maeda, Nonadiabatic Pathways of Furan and Dibenzofuran: What Makes Dibenzofuran Fluorescent?, Chem. Lett., 2016, 45, 940-942.
W. M. C. Sameera, A. K. Sharma, S. Maeda, K. Morokuma, Artificial Force Induced Reaction Method for Systematic Determination of Complex Reaction Mechanisms., Chem. Rec., 2016, 16, 2349-2363.
S. Maeda, Y. Harabuchi, M. Takagi, T. Taketsugu, K. Morokuma, Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces., Chem. Rec., 2016, 16, 2232-2248.
T. Tsuneda, S. Maeda, Y. Harabuchi, R. Singh, Orbital Energy-Based Reaction Analysis of SN2 Reactions., Computation, 2016, 4, 23 (13 pages).
K. Saita, Y. Harabuchi, T. Taketsugu, O. Ishitani, S. Maeda, Theoretical Study on Mechanism of the Photochemical Ligand Substitution of fac-[ReI(bpy)(CO)3(PR3)]+ Complex., Phys. Chem. Chem. Phys., 2016, 18, 17557-17564.
G. Zeng, S. Maeda, T. Taketsugu, S. Sakaki, Theoretical Study of Hydrogenation Catalysis of Phosphorus Compound and Prediction of Catalyst with High Activity and Wide Application Scope., ACS Catal., 2016, 6, 4859-4870.
W. M. C. Sameera, S. Maeda, K. Morokuma, Computational Catalysis Using the Artificial Force Induced Reaction Method., Acc. Chem. Res., 2016, 49, 763-773.
Y. Harabuchi, J. Eng, E. Gindensperger, T. Taketsugu, S. Maeda, C. Daniel, Exploring the Mechanism of Ultrafast Intersystem Crossing in Rhenium(I) Carbonyl Bipyridine Halide Complexes: Key Vibrational Modes and Spin-vibronic Quantum Dynamics., J. Chem. Theory Comput., 2016, 12, 2335-2345.
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, Contrasting Ring-opening Propensities in UV-excited α-pyrone and Coumarin., Phys. Chem. Chem. Phys., 2016, 18, 2629-2638.
Y. Nagahata, S. Maeda, H. Teramoto, T. Horiyama, T. Taketsugu, T. Komatsuzaki, Deciphering Timescale Hierarchy in Reaction Networks., J. Phys. Chem. B, 2016, 120, 1961-1971.
J. Kawano, S. Maeda, T. Nagai, Effect of Mg2+ Incorporation on the Structure of Calcium Carbonate Clusters: Investigation by the Anharmonic Downward Distortion Following Method., Phys. Chem. Chem. Phys., 2016, 18, 2690-2698.
Y. Harabuchi, Y. Ono, S. Maeda, T. Taketsugu, K. Keipert, M. S. Gordon, Non-Totally Symmetric Trifurcation of an SN2 Reaction Pathway., J. Comput. Chem., 2016, 37, 487-493.
Y. Sumiya, Y. Nagahata, T. Komatsuzaki, T. Taketsugu, S. Maeda, Kinetic Analysis for the Multistep Profiles of Organic Reactions: Significance of the Conformational Entropy on the Rate Constants of the Claisen Rearrangement., J. Phys. Chem. A, 2015, 119, 11641-11649.
S. Suzuki, S. Maeda, K. Morokuma, Exploration of Quenching Pathway of Multiluminescent Acenes Using the GRRM Strategy With the SF-TDDFT Method., J. Phys. Chem. A, 2015, 119, 11479-11487.
Y. Harabuchi, Y. Ono, S. Maeda, T. Taketsugu, Response to "Comment on 'Analyses Analyses of Bifurcation of Reaction Pathways on a Global Reaction Route Map: A Case Study of Gold Cluster Au5'" [J. Chem. Phys. 143, 177101 (2015)], J. Chem. Phys., 2015, 143, 177102 (2 pages).
M. N. Ryazantsev, A. Jamal, S. Maeda, K. Morokuma, Global Investigation of Potential Energy Surfaces for the Pyrolysis of C1-C3 Hydrocarbons: Toward the Development of Detailed Kinetic Models from First Principles., Phys. Chem. Chem. Phys., 2015, 17, 27789-27805.
Y. Harabuchi, T. Taketsugu, S. Maeda, Exploration of Minimum Energy Conical Intersection Structures of Small Polycyclic Aromatic Hydrocarbons: Toward an Understanding of the Size Dependence of Fluorescence Quantum Yields., Phys. Chem. Chem. Phys., 2015, 17, 22561-22565.
H. Tokoyama, H. Yamakado, S. Maeda, K. Ohno, Isomers of Benzene on Its Global Network of Reaction Pathways., Bull. Chem. Soc. Jpn., 2015, 88, 1284-1290.
Y. Harabuchi, Y. Ono, S. Maeda, T. Taketsugu, Analyses of Bifurcation of Reaction Pathways on a Global Reaction Route Map: A Case Study of Gold Cluster Au5., J. Chem. Phys., 2015, 143, 014301 (7 pages).
S. A. Moteki, H. Maruyama, K. Nakayama, H.-B. Li, G. Petrova, S. Maeda, K. Morokuma, K. Maruoka, Positive Effect of Water in Asymmetric Direct Aldol Reactions with Primary Amine Organocatalyst: Experimental and Computational Studies., Chem. Asian J., 2015, 10, 2112-2116.
R. Uematsu, E. Yamamoto, S. Maeda, H. Ito, T. Taketsugu, Reaction Mechanism of the Anomalous Formal Nucleophilic Borylation of Organic Halides with Silylborane: Combined Theoretical and Experimental Studies., J. Am. Chem. Soc., 2015, 137, 4090-4099.
S. Maeda, T. Taketsugu, K. Ohno, K. Morokuma, (Perspective) From Roaming Atoms to Hopping Surfaces: Mapping Out Global Reaction Routes in Photochemistry., J. Am. Chem. Soc., 2015, 137, 3433-3445.
M. Gao, A. Lyalin, M. Takagi, S. Maeda, T. Taketsugu, Reactivity of Gold Clusters in the Regime of Structural Fluxionality., J. Phys. Chem. C, 2015, 119, 11120-11130.
P. Farahani, S. Maeda, J. S. Francisco, M. Lundberg, Mechanisms for Breakdown of Halomethanes through Reactions with Ground State Cyano Radicals., ChemPhysChem, 2015, 16, 181-190.
S. Maeda, Y. Harabuchi, Y. Ono, T. Taketsugu, K. Morokuma, (Review) Intrinsic Reaction Coordinate: Calculation, Bifurcation, and Automated Search., Int. J. Quant. Chem., 2015, 115, 258-269.
S. Maeda, Y. Harabuchi, T. Taketsugu, K. Morokuma, Systematic Exploration of Minimum Energy Conical Intersection Structures near the Franck-Condon Region., J. Phys. Chem. A, 2014, 118, 12050-12058.
S. Maeda, T. Taketsugu, K. Morokuma, K. Ohno, (Award Account) Anharmonic Downward Distortion Following for Automated Exploration of Quantum Chemical Potential Energy Surfaces., Bull. Chem. Soc. Jpn., 2014, 87, 1315-1334.
M. Isegawa, F. Liu, S. Maeda, K. Morokuma, Complete Active Space Second Order Perturbation Theory (CASPT2) Study of N(2D) + H2O Reaction Paths on D1 and D0 Potential Energy Surfaces: Direct and Roaming Pathways., J. Chem. Phys., 2014, 141, 154303 (9 pages).
G. Luo, Y. Luo, S. Maeda, J. Qu, Z. Hou, K. Ohno, Theoretical Mechanistic Studies on Methyltrioxorhenium-Catalyzed Olefin Cyclopropanation: Stepwise Transfer of a Terminal Methylene Group., Organometallics, 2014, 33, 3840-3846.
M. Isegawa, F. Liu, S. Maeda, K. Morokuma, Ab Initio Reaction Pathways for Photodissociation and Isomerization of Nitromethane on Four Singlet Potential Energy Surfaces with Three Roaming Paths., J. Chem. Phys., 2014, 140, 244310 (12 pages).
G. Zeng, S. Maeda, T. Taketsugu, S. Sakaki, Catalytic Transfer Hydrogenation by Trivalent Phosphorus Compound: Phosphorus-Ligand Cooperation Pathway or PIII/PV Redox Pathway?, Angew. Chem. Int. Ed., 2014, 126, 4721-4725.
H. Tokoyama, H. Yamakado, S. Maeda, K. Ohno, Exploration of Isomers of Benzene by GRRM/SCC-DFTB., Chem. Lett., 2014, 43, 702-704.
M. Isegawa, S. Maeda, D. J. Tantillo, K. Morokuma, Predicting Pathways for Terpene Formation from First Principles – Routes to Known and New Sesquiterpenes., Chem. Sci., 2014, 5, 1555-1560.
M. Gao, A. Lyalin, S. Maeda, T. Taketsugu, 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., J. Chem. Theory Comput., 2014, 10, 1623-1630.
Y. Harabuchi, S. Maeda, T. Taketsugu, K. Ohno, A Direct Channel of the Water Gas Shift Reaction in Gas Phase., Chem. Lett., 2014, 43, 193-195.
S. Maeda, T. Taketsugu, K. Morokuma, Exploring Transition State Structures for Intramolecular Pathways by the Artificial Force Induced Reaction Method., J. Comput. Chem., 2014, 35, 166-173.
R. Uematsu, S. Maeda, T. Taketsugu, Multiple Reaction Pathways Operating in the Mechanism of Vinylogous Mannich-type Reaction Activated by a Water Molecule., Chem. Asian J., 2014, 9, 305-312.
W. Piao, S. Tsuda, Y. Tanaka, S. Maeda, F. Liu, S. Takahashi, Y. Kushida, T. Komatsu, T. Ueno, T. Terai, T. Nakazawa, M. Uchiyama, K. Morokuma, T. Nagano, K. Hanaoka, Development of a New Class of Azo-based Fluorescence Probes to Detect Different Levels of Hypoxia., Angew. Chem. Int. Ed., 2013, 52, 13028-13032.
Y. Harabuchi, S. Maeda, T. Taketsugu, N. Minezawa, K. Morokuma, Automated Search for Minimum Energy Conical Intersection Geometries between the Lowest Two Singlet States S0/S1-MECIs by the Spin-Flip TDDFT Method., J. Chem. Theory Comput., 2013, 9, 4116-4123.
H.-Y. Xiao, S. Maeda, K. Morokuma, Theoretical Study on the Photodissociation of Methylamine Involving S1, T1, and S0 States., J. Phys. Chem. A, 2013, 117, 5757-5764.
M. Hatanaka, S. Maeda, K. Morokuma, Sampling of Transition States for Predicting Diastereoselectivity Using Automated Search Method—Aqueous Lanthanide-Catalyzed Mukaiyama Aldol Reaction, J. Chem. Theory Comput., 2013, 9, 2882-2886.
S. Maeda, T. Taketsugu, K. Morokuma, Exploring Pathways of Photoaddition Reactions by Artificial Force Induced Reaction Method: A Case Study on the Paternò–Büchi Reaction., Z. Phys. Chem., 2013, 227, 1421-1433.
H.-Y. Xiao, S. Maeda, K. Morokuma, CASPT2 Study of Photodissociation Pathways of Ketene., J. Phys. Chem. A, 2013, 117, 7001-7008.
P. S. Krstic, J. P. Allain, C. N. Taylor, J. Dadras, S. Maeda, K. Morokuma, J. Jakowski, A. Allouche, C. H. Skinner, Deuterium Uptake in Magnetic-fusion Devices with Lithium-conditioned Carbon Walls., Phys. Rev. Lett., 2013, 110, 105001 (5 pages).
S. Maeda, K. Ohno, K. Morokuma, (Perspective) Systematic Exploration of the Mechanism of Chemical Reactions: the Global Reaction Route Mapping (GRRM) Strategy by the ADDF and AFIR Methods., Phys. Chem. Chem. Phys., 2013, 15, 3683-3701.
B. Fu, J. M. Bowman, H.-Y. Xiao, S. Maeda, K. Morokuma, Quasiclassical Trajectory Studies of the Photodissociation Dynamics of NO3 from the D0 and D1 Potential Energy Surfaces., J. Chem. Theory Comput., 2013, 9, 2882-2886.
S. Maeda, E. Abe, M. Hatanaka, T. Taketsugu, K. Morokuma, Exploring Potential Energy Surfaces of Large Systems with Artificial Force Induced Reaction Method in Combination with ONIOM and Microiteration., J. Chem. Theory Comput., 2012, 8, 5058-5063.
H.-Y. Xiao, S. Maeda, K. Morokuma, Global ab Initio Potential Energy Surfaces for Low-Lying Doublet States of NO3., J. Chem. Theory Comput., 2012, 8, 2600-2605.
S. Maeda, T. Taketsugu, K. Morokuma, Automated Exploration of Photolytic Channels of HCOOH: Conformational Memory via Excited-State Roaming., J. Phys. Chem. Lett., 2012, 3, 1900-1907.
M. P. Grubb, M. L. Warter, H.-Y. Xiao, S. Maeda, K. Morokuma, S. W. North, No Straight Path: Roaming in Both Ground- and Excited-State Photolytic Channels of NO3 → NO + O2., Science, 2012, 335, 1075-1078.
P. S. Krstic, J. P. Allain, A. Allouche, J. Jakowski, J. Dadras, C. N. Taylor, Z. Yang, K. Morokuma, S. Maeda, Dynamics of Deuterium Retention and Sputtering of Li–C–O Surfaces., Fusion Eng. Des., 2012, 87, 1732-1736.
S. Maeda, K. Morokuma, Toward Predicting Full Catalytic Cycle Using Automatic Reaction Path Search Method: A Case Study on HCo(CO)3-Catalyzed Hydroformylation., J. Chem. Theory Comput., 2012, 8, 380-385.
Y. Matsuda, K. Hoki, S. Maeda, K.-i. Hanaue, K. Ohta, K. Morokuma, N. Mikami, A. Fujii, Experimental and theoretical investigations of isomerization reactions of ionized acetone and its dimer., Phys. Chem. Chem. Phys., 2012, 14, 712-719.
S. Maeda, K. Ohno, K. Morokuma, (Review) Exploring Multiple Potential Energy Surfaces: Photochemistry of Small Carbonyl Compounds., Adv. Phys. Chem., 2012, 2012, 268124 (13 pages).
N. S. Shuman, T. M. Miller, J. F. Friedman, A. A. Viggiano, S. Maeda, K. Morokuma, Temperature Dependences of Rate Coefficients for Electron Catalyzed Mutual Neutralization., J. Chem. Phys., 2011, 135, 024204 (8 pages).
S. Maeda, K. Morokuma, (Perspective) Finding Reaction Pathways of Type A + B → X: Toward Systematic Prediction of Reaction Mechanisms., J. Chem. Theory Comput., 2011, 7, 2335-2345.
H.-Y. Xiao, S. Maeda, K. Morokuma, Excited State Roaming Dynamics in Photolysis of Nitrate Radical., J. Phys. Chem. Lett., 2011, 2, 934-938.
S. Maeda, R. Saito, K. Morokuma, Finding Minimum Structures on the Seam of Crossing in Reactions of Type A + B → X: Exploration of Nonadiabatic Ignition Pathways of Unsaturated Hydrocarbons., J. Phys. Chem. Lett., 2011, 2, 852-857.
K. Ohno, S. Maeda, Ab Initio Anharmonic Calculations of Vibrational Frequencies of Benzene by Means of Efficient Construction of Potential Energy Functions. Chem. Phys. Lett., 2011, 503, 322-326.
S. Maeda, S. Komagawa, M. Uchiyama, K. Morokuma, Finding Reaction Pathways for Multicomponent Reactions: The Passerini Reaction Is a Four-Component Reaction., Angew. Chem. Int. Ed., 2011, 50, 644-649.
N. C. Bera, S. Maeda, K. Morokuma, A. A. Viggiano, Theoretical Proton Affinity and Fluoride Affinity of Nerve Agent VX., J. Phys. Chem. A, 2010, 114, 13189-13197.
S. Maeda, Y. Matsuda, S. Mizutani, A. Fujii, K. Ohno, Long-Range Migration of a Water Molecule To Catalyze a Tautomerization in Photoionization of the Hydrated Formamide Cluster., J. Phys. Chem. A, 2010, 114, 11896-11899.
R. Nadasdi, G. L. Zugner, M. Farkas, S. Dobe, S. Maeda, K. Morokuma, Photochemistry of Methyl Ethyl Ketone: Quantum Yields and S1/S0-Diradical Mechanism of Photodissociation., ChemPhysChem, 2010, 11, 3883-3895.
S. Ohno, K. Shudo, M. Tanaka, S. Maeda, K. Ohno, Theoretical Investigation of the Reaction Pathway of O Atom on Si(001)-(2 × 1). J. Phys. Chem. C, 2010, 114, 15671-15677.
S. Maeda, K. Morokuma, Communication: A Systematic Method for Locating Transition Structures of A + B → X Type Reactions., J. Chem. Phys., 2010, 132, 241102 (4 pages).
S. Maeda, K. Ohno, K. Morokuma, A Theoretical Study on the Photodissociation of Acetone: An Insight into the Slow Intersystem Crossing and Exploration of Nonadiabatic Pathways to the Ground State., J. Phys. Chem. Lett., 2010, 1, 1841-1845.
T. Iwamoto, N. Ohnishi, Z. Gui, S. Ishida, H. Isobe, S. Maeda, K. Ohno, M. Kira, Synthesis and Structure of Stable Base-Free Dialkylsilanimines., New J. Chem., 2010, 34, 1637-1645.
S. Maeda, K. Ohno, K. Morokuma, Updated Branching Plane for Finding Conical Intersections without Coupling Derivative Vectors., J. Chem. Theory Comput., 2010, 6, 1538-1545.
J. Midey, T. M. Miller, A. A. Viggiano, N. C. Bera, S. Maeda, K. Morokuma, Ion Chemistry of VX Surrogates and Ion Energetics Properties of VX: New Suggestions for VX Chemical Ionization Mass Spectrometry Detection., Anal. Chem., 2010, 82, 3764-3771.
K. Ohno, S. Maeda, A Systematic Study on the RuHCl-BINAP-catalyzed Asymmetric Hydrogenation Mechanism by the Global Reaction Route Mapping Method., J. Mol. Catal. A: Chem., 2010, 324, 133-140.
S. Maeda, K. Ohno, K. Morokuma, An Automated and Systematic Transition Structure Explorer in Large Flexible Molecular Systems Based on Combined Global Reaction Route Mapping and Microiteration Methods., J. Chem. Theory Comput., 2009, 5, 2734-2743.
M. Moteki, S. Maeda, K. Ohno, Systematic Search for Isomerization Pathways of Hexasilabenzene for Finding its Kinetic Stability., Organometallics, 2009, 28, 2218-2224.
P. Zhang, S. Maeda, K. Morokuma, B. J. Braams, Photochemical Reactions of the Low-lying Excited States of Formaldehyde: T1/S0 Intersystem Crossings, Characteristics of the S1 and T1 Potential Energy Surfaces, and a Global T1 Potential Energy Surface., J. Chem. Phys., 2009, 130, 114304 (10 pages).
S. Maeda, K. Ohno, K. Morokuma, Automated Global Mapping of Minimum Energy Points on Seams of Crossing by the Anharmonic Downward Distortion Following Method: A Case Study on H2CO., J. Phys. Chem. A, 2009, 113, 1704-1710.
Y. Luo, S. Maeda, K. Ohno, Water-Catalyzed Gas-Phase Reaction of Formic Acid with Hydroxyl Radical: A Computational Investigation., Chem. Phys. Lett., 2009, 469, 57-61.
Y. Luo, S. Maeda, K. Ohno, 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., J. Comput. Chem., 2009, 30, 952-961.
Y. Luo, S. Maeda, K. Ohno, Decomposition of Alkyl Hydroperoxide by a Copper (I) Complex: Insights from Density Functional Theory., Tetrahedron Lett., 2009, 49, 6841-6845.
K. Ohno, S. Maeda, Automated Exploration of Reaction Channels., Phys. Scr., 2008, 78, 058122 (8 pages).
S. Maeda, K. Ohno, Lowest Transition State for the Chirality-Determining Step in Ru{(R)-BINAP}-Catalyzed Asymmetric Hydrogenation of Methyl-3-Oxobutanoate., J. Am. Chem. Soc., 2008, 130, 17228-17229.
Y. Watanabe, S. Maeda, K. Ohno, Intramolecular Vibrational Frequencies of Water Clusters (H2O)n (n = 2-5): Anharmonic Analyses Using Accurate Potential Functions based on the Scaled Hypersphere Search Method., J. Chem. Phys., 2008, 129, 074315 (9 pages).
S. Maeda, K. Ohno, A New Global Reaction Route Map on the Potential Energy Surface of H2CO with Unrestricted Level., Chem. Phys. Lett., 2008, 460, 55-58.
Y. Luo, S. Maeda, K. Ohno, DFT Study on Isomerization and Decomposition of Cuprous Dialkyldithiophosphate and Its Reaction with Alkyl Radical., J. Phys. Chem. A, 2008, 112, 5720-5726.
S. Maeda, Y. Watanabe, K. Ohno, 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., J. Chem. Phys., 2008, 128, 144111 (11 pages).
S. Maeda, K. Ohno, Microsolvation of Hydrogen Sulfide: Exploration of H2S∙(H2O)n and SH−∙H3O+∙(H2O)n−1 (n = 5-7) Cluster Structures on Ab Initio Potential Energy Surfaces by the Scaled Hypersphere Search Method., J. Phys. Chem. A, 2008, 112, 2962-2968.
S. Maeda, K. Ohno, Automated Exploration of Adsorption Structures of an Organic Molecule on RuH2-BINAP by the ONIOM Method and the Scaled Hypersphere Search Method., J. Phys. Chem. A, 2007, 111, 13168-13171.
Y. Watanabe, S. Maeda, K. Ohno, Global Reaction Route Mapping on Potential Energy Surfaces of C2H7+ and C3H9+., Chem. Phys. Lett., 2007, 447, 21-26.
Y. Luo, S. Maeda, K. Ohno, Quantum Chemistry Study of H+(H2O)8: A Global Search for Its Isomers by the Scaled Hypersphere Search Method, and Its Thermal Behavior., J. Phys. Chem. A, 2007, 111, 10732-10737.
X. Yang, S. Maeda, K. Ohno, Insight into Global Reaction Mechanism of [C2, H4, O] System from Ab Initio Calculations by the Scaled Hypersphere Search Method., J. Phys. Chem. A, 2007, 111, 5099-5110.
S. Maeda, K. Ohno, Structures of Water Octamers (H2O)8: Exploration on Ab Initio Potential Energy Surfaces by the Scaled Hypersphere Search Method., J. Phys. Chem. A, 2007, 111, 4527-4534.
T. Horio, S. Maeda, N. Kishimoto, K. Ohno, Anisotropic Interaction and Stereoreactivity in a Chemi-Ionization Process of OCS by Collision with He*(23S) Metastable Atoms., J. Phys. Chem. A, 2006, 110, 11010-11017.
T. Horio, T. Hatamoto, S. Maeda, N. Kishimoto, K. Ohno, Probing Anisotropic Interaction Potentials of Unsaturated Hydrocarbons with He*(23S) Metastable Atom: Attractive-site Preference of σ-Direction in C2H2 and π-Direction in C2H4., J. Chem. Phys., 2006, 124, 104308 (14 pages).
B. Hajgato, S. Maeda, K. Ohno, Global Mapping of Small Carbon Clusters Using the Scaled Hypersphere Search Method., AIP Conf. Proc., 2006, 855, 296-304.
K. Ohno, S. Maeda, Global Reaction Route Mapping on Potential Energy Surfaces of Formaldehyde, Formic Acid, and their Metal Substituted Analogues., J. Phys. Chem. A, 2006, 110, 8933-8941.
S. Maeda, K. Ohno, Conversion Pathways between a Fullerene and a Ring among C20 Clusters by a Sphere Contracting Walk Method: Remarkable Difference in Local Potential Energy Landscapes around the Fullerene and the Ring., J. Chem. Phys., 2006, 124, 174306 (7 pages).
K. Ohno, S. Maeda, D-L Conversion Pathways between Optical Isomers of Alanine: Applications of the Scaled Hypersphere Search Method to Exploring Unknown Reaction Routes in a Chiral System., Chem. Lett., 2006, 35, 492-493.
S. Maeda, K. Ohno, Generation Mechanisms of Amino Acids in the Interstellar Space via Reactions between Closed-Shell Species: Significance of Higher Energy Isomers in Molecular Evolution., Astrophys. J., 2006, 640, 823-828.
X. Yang, S. Maeda, K. Ohno, Global Analysis of Reaction Pathways on the Potential Energy Surface of Cyanoacetylene by the Scaled Hypersphere Search Method., Chem. Phys. Lett., 2006, 418, 204-212.
T. Horio, M. Yamazaki, S. Maeda, N. Kishimoto, K. Ohno, Development of a Cooled He*(23S) 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., J. Chem. Phys., 2005, 123, 194308 (13 pages).
M. Yamazaki, S. Maeda, N. Kishimoto, K. Ohno, Penning Ionization Electron Spectroscopy of C6H6 by Collision with He*(23S) Metastable Atoms and Classical Trajectory Calculations: Optimization of Ab Initio Model Potentials., J. Chem. Phys., 2005, 122, 044303 (9 pages).
K. Ohno, M. Yamazaki, S. Maeda, N. Kishimoto, Two-Dimensional Penning Ionization Electron Spectroscopic Study on Outer Characteristics of Molecules., J. Electron Spectrosc. Relat. Phenom., 2005, 142, 283-293.
S. Maeda, Yu Watanabe, K. Ohno, A Scaled Hypersphere Interpolation Technique for Efficient Construction of Multidimensional Potential Energy Surfaces., Chem. Phys. Lett., 2005, 414, 265-270.
X. Yang, S. Maeda, K. Ohno, Global Investigation on Potential Energy Surface of CH3CN: Application of the Scaled Hypersphere Search Method., J. Phys. Chem. A, 2005, 109, 7319-7328.
S. Maeda, K. Ohno, 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., J. Phys. Chem. A, 2005, 109, 5742-5753.
S. Maeda, K. Ohno, 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., Chem. Phys. Lett., 2005, 404, 95-99.
M. Yamazaki, S. Maeda, K. Ohno, Determination of Outer Shape of Molecular Orbitals Based on Two-Dimensional Penning Ionization Electron Spectroscopy for N2 and CO by He*23S., Chem. Phys. Lett., 2004, 391, 366-373.
S. Maeda, M. Yamazaki, N. Kishimoto, K. Ohno, An Overlap Expansion Method for Improving Ab Initio Model Potentials: Anisotropic Intermolecular Potentials of N2, CO, and C2H2 with He*(23S)., J. Chem. Phys., 2004, 120, 781-790.
S. Maeda, K. Ohno, 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., Chem. Phys. Lett., 2004, 398, 240-244.
S. Maeda, K. Ohno, Ab initio Studies on Synthetic Routes of Glycine from Simple Molecules via Ammonolysis of Acetolactone: Applications of the Scaled Hypersphere Search Method., Chem. Lett., 2004, 33, 1372-1373.
K. Ohno, S. Maeda, A Scaled Hypersphere Search Method for the Topography of Reaction Pathways on the Potential Energy Surface., Chem. Phys. Lett., 2004, 384, 277-282.
S. Maeda, K. Ohno, A New Method for Constructing Multidimensional Potential Energy Surfaces by a Polar Coordinate Interpolation Technique., Chem. Phys. Lett., 2003, 381, 177-186.
N. Kishimoto, T. Horio, S. Maeda, K. Ohno, Collision-Energy-Resolved Penning Ionization Electron Spectroscopy of OCS with He*(23S) Metastable Atoms., Chem. Phys. Lett., 2003, 379, 332-339.
M. Yamazaki, S. Maeda, N. Kishimoto, K. Ohno, Classical Trajectory Calculations for Collision-Energy/Electron-Energy Resolved Two-Dimensional Penning Ionization Electron Spectra of N2, CO, and CH3CN with Metastable He*23S Atoms., J. Chem. Phys., 2002, 117, 5707-5721.
M. Yamazaki, S. Maeda, N. Kishimoto, K. Ohno, Classical Trajectory Calculations of Collision Energy Dependence of Penning Ionization Cross-Sections for N2 and CO by He*23S; Optimization of Anisotropic Model Potentials., Chem. Phys. Lett., 2002, 355, 311-318.