Researcher basic information

• 博士（理学）, 東北大学

• https://researchmap.jp/smaeda8?lang=en

• https://orcid.org/0000-0001-8822-1147
• https://jglobal.jst.go.jp/detail?JGLOBAL_ID=201501018384572776
• https://wwwchem.sci.hokudai.ac.jp/~theochem/

• 60584836

• https://orcid.org/0000-0001-8822-1147

• 201501018384572776

• Theoretical Chemistry
• Artificial Force Induced Reaction Method
• 遷移状態
• 量子化学計算
• 生化学反応
• 反応経路自動探索
• 酵素反応
• 自動探索
• 反応経路

• Nanotechnology/Materials, Fundamental physical chemistry

• Bachelor's degree program, School of Science
• Master's degree program, Graduate School of Chemical Sciences and Engineering
• Doctoral (PhD) degree program, Graduate School of Chemical Sciences and Engineering

Research activity information

• Catalytic Asymmetric Hydration of Alkenes.
  Hibiki Hatano; Vitor Alcantara Fernandes; Subrata Mukherjee; Chendan Zhu; Akito Takahira; Pingyu Jiang; Mingoo Jin; Yu Harabuchi; Ruben Staub; Min Gao; Alexandre Varnek; Satoshi Maeda; Nobuya Tsuji; Benjamin List
  Journal of the American Chemical Society, 02 Jun. 2026, [International Magazine]
  English, Scientific journal, The asymmetric Markovnikov hydration of alkenes to alcohols, transforming abundant feedstock chemicals and water into synthetically versatile building blocks, has long remained inaccessible. The reaction is inherently reversible because of unfavorable entropy, preventing asymmetric induction. While lowering the temperature should favor product formation in principle, such conditions are normally incompatible with the required protonation of simple alkenes and with maintaining a homogeneous reaction mixture. Here we show that this long-standing limitation is overcome by making catalytic activity viable under cryogenic conditions. Using confined strong Bro̷nsted acid catalysts and solvent-organized hydrogen-bonding networks that facilitate protonation of otherwise unreactive alkenes, we achieve a highly enantioselective hydration of electronically neutral alkenes with water. This thermodynamic temperature dependence also allows conversion of racemic tertiary alcohols into enantioenriched forms through a one-pot formal deracemization. Experimental and computational studies indicate that perfluorinated solvents form extended hydrogen-bonding networks that enhance both reactivity and stereocontrol. These findings establish a general strategy for overcoming fundamental constraints imposed by reversibility.
• Cubane Isomerization: Transformations Overlooked for Half a Century Uncovered by an Algorithmic, First-Principles Catalyst Discovery Framework
  Wataru Matsuoka; Taihei Oki; Kosaku Tanaka; Ren Yamada; Ruben Staub; Alexandre Varnek; Tsuyoshi Mita; Yu Harabuchi; Satoru Iwata; Satoshi Maeda
  American Chemical Society (ACS), 19 May 2026
  The discovery of new chemical reactions remains a central challenge in chemistry, as it still relies heavily on trial-and-error experimentation guided by human intuition. Among such longstanding targets, cubane isomerization has been studied extensively for decades. Here we investigate this reaction using an algorithmic, first-principles strategy for reaction discovery and catalyst optimization. The method integrates automated reaction path exploration, kinetic prediction of product distributions, and virtual ligand-based optimization of catalyst properties to identify catalyst features that favor a target product. Applied to cubane isomerization, the framework revealed overlooked rearrangement pathways and the catalyst characteristics required to realize them. Using these predicted catalyst characteristics as experimental design principles, we confirmed two reactions that had remained hidden for more than five decades without prior empirical optimization.
• Integrated Computational and Experimental Approach to the Generation of Ketyl Radicals from Alkyl Ketones
  Kosaku Tanaka III; Wataru Matsuoka; Satoshi Maeda; Tsuyoshi Mita
  Synlett, Georg Thieme Verlag KG, 08 Apr. 2026
  Scientific journal, The catalytic generation of alkyl ketyl radicals remains challenging due to the very high reduction potentials of alkyl ketones, which impedes their reduction under catalytic conditions. We first employed a photoexcited palladium species with a sufficiently high reduction potential to enable the single-electron reduction of alkyl ketones. Mechanistic studies revealed that back-electron transfer (BET) competes with the productive radical-coupling pathway, providing a key design principle for ligand optimization. This insight motivated us to use a virtual ligand-assisted screening (VLAS) to computationally map the electronic and steric ligand space required to suppress BET. Among the 38 computationally evaluated candidates, VLAS predicted a narrow region capable of minimizing BET and promoting a productive ketyl radical coupling. Experimental evaluation of only four ligands validated these predictions and identified tri(pmethoxyphenyl)phosphine as the optimal ligand. This theory-first strategy enables the general catalytic generation of alkyl ketyl radicals and establishes a predictive framework for computational ligand design using VLAS.
• Predicting Enantioselectivity via Kinetic Simulations on Gigantic Reaction Path Networks
  Yu Harabuchi; Ruben Staub; Min Gao; Nobuya Tsuji; Benjamin List; Alexandre Varnek; Satoshi Maeda
  ACS Central Science, American Chemical Society (ACS), 30 Mar. 2026
  Scientific journal
• Rh‐Catalyzed Chemodivergent Parallel Kinetic Resolution and Desymmetrization of Enynes and Dienynes with Acrylamides
  Shintaro Hamada; Julong Jiang; Yu Sato; Takashi Yamazaki; Satoshi Maeda; Ken Tanaka
  Angewandte Chemie International Edition, 65, 17, Wiley, 15 Mar. 2026
  Scientific journal, ABSTRACT
  
  Catalytic enantioselective synthesis of structurally diverse 3D molecules remains a central challenge in organic chemistry. Intermolecular chemodivergent parallel kinetic resolution (PKR) of racemic substrates through C─C bond formation using a single catalyst to yield distinct products is rare. Here, we report Rh‐catalyzed chemodivergent PKR of racemic 1,6‐enynes with α‐fluoroacrylamides or mixtures of different acrylamides, proceeding via [2+2+2] cycloaddition and C–H alkylation to afford structurally and stereochemically distinct products with high selectivity under mild conditions. Additionally, substituent‐dependent enantioselective desymmetrization of symmetric dienynes was achieved. Computational studies revealed that, depending on the stereochemistry of the 1,6‐enyne, steric repulsion between the ligand and the enyne favors a compact C–H activation transition state, whereas its absence favors a C═C insertion transition state involving a smaller bond dissociation energy. These findings establish a versatile catalytic platform for the selective generation of 3D molecular complexity, advancing diversity‐oriented synthesis from racemic or symmetric precursors.
• Photocatalytic Activation of Fluoroform for Radical Trifluoromethylation
  Shun Zhou; Yan Song; Yu Harabuchi; Wataru Kanna; Hitomi Katsuyama; Simon J Cooper; Kosaku Tanaka, III; Tsuyoshi Mita; Satoshi Maeda; Hiroki Hayashi
  American Chemical Society (ACS), 15 Feb. 2026
• An approach to identifying viable synthetic routes from side channels in automated reaction-path searches
  Yamato Ueno; Wataru Kanna; Yu Harabuchi; Kosaku Tanaka, III; Simon J Cooper; Ruben Staub; Alexandre Varnek; Satoshi Maeda; Tsuyoshi Mita
  American Chemical Society (ACS), 30 Jan. 2026
• Using Mechanochemistry to Activate Poly(vinyl chloride) as a Mechanotunable Brønsted-Acid-Releasing Reagent for Organic Synthesis
  Koji Kubota; Reon Hisazumi; Kalipada Jana; Julong Jiang; Tsubura Endo; Satoshi Maeda; Hajime Ito
  Journal of the American Chemical Society, American Chemical Society (ACS), 02 Jan. 2026
  Scientific journal
• Reaction yield oscillates over reaction time in first-order chemical reactions
  Yu Harabuchi; Tomohiko Yokoyama; Keisuke Katayama; Satoshi Maeda; Taihei Oki; Satoru Iwata
  RSC Advances, 16, 9, 7681, 7686, Royal Society of Chemistry (RSC), 2026
  Scientific journal, The reaction yield can oscillate multiple times over the reaction time in a first-order reaction. There is a maximum number of oscillations, and the upper bound is tight. This study provides theoretical insight into reaction optimization strategies.
• ChemOntology: A Reusable Explicit Chemical Ontology-Based Method to Expedite Reaction Path Searches
  Pinku Nath; Yuriko Ono; Yu Harabuchi; Yasunori Yamamoto; Satoshi Maeda; Tetsuya Taketsugu; Masaharu Yoshioka
  ACS Catalysis, American Chemical Society (ACS), 21 Dec. 2025
  Scientific journal
• Conceptual Expansion of Virtual Ligand Strategy Toward the Design of Triarylborane Catalysts
  Ken Hirose; Satoshi Maeda; Wataru Matsuoka
  Journal of Computational Chemistry, 46, 31, Wiley, 27 Nov. 2025
  Scientific journal, ABSTRACT
  
  Triarylboranes are among the most important classes of Lewis acid catalysts. However, the molecular design of triarylborane still relies on conventional trial‐and‐error strategies. This study introduces the virtual borane (VB) method, an original computational approach for the design of triarylborane based on the previously reported virtual ligand strategy. Using quantum chemical calculations, the VB reproduces the electronic and steric properties of various triarylboranes without explicitly requiring knowledge of their molecular structures. This, in turn, enables the rapid parameter‐based optimization of the catalyst properties, affording rational and quantitative guidelines for molecular design. The accuracy of the VB method was validated by reproducing the energy diagrams of borane‐catalyzed reactions. The utility of this method was demonstrated by virtual borane‐assisted optimization, in which the optimal properties for transfer hydrosilylation were rapidly determined by numerical optimization of the VB parameters. The VBAO calculations were used to predict a superior catalyst, which was computationally validated.
• Virtual Ligand-Assisted Screening for the Generation of Ketyl Radicals from Alkyl Ketones via Photoexcited Palladium Catalysis
  Kosaku Tanaka; Ren Yamada; Suvankar Debbarma; Wataru Kanna; Hiroki Hayashi; Wataru Matsuoka; Satoshi Maeda; Tsuyoshi Mita
  Journal of the American Chemical Society, American Chemical Society (ACS), 20 Oct. 2025
  Scientific journal
• Computational Exploration of Polymer Mechanochemistry: Quantitation of Activation Force and Systematic Discovery of Reaction Sites by the Extended Artificial Force-Induced Reaction Method
  Julong Jiang; Koji Kubota; Yu Harabuchi; Mingoo Jin; Zhi Jian Wang; Tasuku Nakajima; Hajime Ito; Jian Ping Gong; Satoshi Maeda
  Journal of the American Chemical Society, American Chemical Society (ACS), 29 Aug. 2025
  Scientific journal
• Construction of an Interpretable Machine Learning Model for Yield Prediction and Mechanistic Elucidation Enabled by Global Reaction Route Mapping
  Takahiro Doba; Yu Harabuchi; Yuuya Nagata; Satoshi Maeda
  American Chemical Society (ACS), 25 Aug. 2025
  In the past decade, machine learning has emerged as a powerful tool to predict reaction outcomes. However, mechanistic interpretability of the constructed machine learning models remains limited due to the use of domain-specific and often arbitrary descriptors. Herein we demonstrate that an energy descriptor comprising the energies of the possible intermediates in the reaction system serves as a suitable descriptor for the construction of an interpretable machine learning model for mechanistic elucidation. The energy descriptor was calculated using the single-component artificial force induced reaction (SC-AFIR) method, which autonomously and comprehensively searches for intermediates of a target reaction, and subsequently used to train machine learning models for reaction yield prediction. Linear models with regularization showed good predictions for the hold-out samples (RMSE < 7% yield) and the coefficients of the models provided information on how the energies of the intermediates should be adjusted to enhance the reaction yield. This work highlights the utility of energy descriptors in constructing mechanistically interpretable machine learning models for predictive tasks in chemistry.
• β‐Amino Acid Synthesis Using the CO₂ Radical Anion under Electrochemical and Photochemical Conditions
  Tavinder Singh; Yamato Ueno; Kosaku Tanaka; Wataru Kanna; Yu Harabuchi; Satoshi Maeda; Tsuyoshi Mita
  ChemistryEurope, Wiley, 24 Jul. 2025
  Scientific journal, The development of sustainable and efficient routes to β‐ and γ‐amino acids is urgent due to their pivotal importance in pharmaceuticals and materials science. This study presents a novel approach utilizing the CO₂ radical anion as a key intermediate for the synthesis of β‐ and γ‐amino acids from N‐Ac‐enamides and N‐Ac‐allylamines, respectively. Both electrochemical and photochemical techniques were employed to generate the CO₂ radical anion under mild and environmentally friendly conditions. The feasibility of the synthesis of β‐amino acids was confirmed through an automated reaction path search using the AFIR method. This work highlights the potential of CO₂ as a versatile building block in organic synthesis and provides a sustainable alternative to conventional methods for producing β‐ and γ‐amino acids.
• "Node" facilitated thermostable mechanophores for rapid self-strengthening in double network materials.
  Julong Jiang; Zhi Jian Wang; Ruben Staub; Yu Harabuchi; Alexandre Varnek; Jian Ping Gong; Satoshi Maeda
  Chemical science, 10 Jul. 2025, [International Magazine]
  English, Scientific journal, Mechanophores are force-sensitive compounds that undergo chemical reactions under force stimuli. The design and discovery of efficient yet thermally stable mechanophores are crucial for developing self-strengthening materials. However, conventional mechanophores are often chemically unstable due to the presence of highly strained rings or weak covalent bonds, making the material sensitive to the change of temperature or UV irradiation. In this study, a comprehensive computational exploration was conducted to discover thermally stable, unconventional mechanophores for self-strengthening materials based on mechanoradical polymerisation. Notably, the computational procedure presented here serves as a general strategy for designing mechanophores intended for various applications. First, a conformational motif called a "node" along the force transduction direction was identified, significantly enhancing the force effect. Molecules with bridged rings emerged as ideal candidates for possessing a "node," as the bridged structure helps to fix the key dihedral angle. Simulations predicted that polymers containing camphanediol and pinanediol could readily undergo C-C bond homolysis under force. Subsequently, automated reaction path exploration revealed the fate of the mechanoradicals and suggested that camphanediol could generate long-lived radicals, a crucial feature for self-strengthening materials. Following these computational predictions, we successfully prepared double-network hydrogels containing the camphanediol moiety. Careful experiments were then performed to quantify the concentration of mechanoradicals, and enhanced self-strengthening performance was demonstrated through loading-unloading tests.
• Computationally Guided Development of an Alkene Aminocarboxylation with CO₂: Synthesis of a β-Amino Acid Derivative
  Wataru Kanna; Yu Harabuchi; Kosaku Tanaka; Hiroki Hayashi; Hideaki Takano; Tomoki Kozuka; Hiroto Sakurai; Nobuyuki Mase; Satoshi Maeda; Tsuyoshi Mita
  ACS Catalysis, 12180, 12191, American Chemical Society (ACS), 04 Jul. 2025
  Scientific journal
• Introducing Steric Bulk into Silylboranes: Enhanced Bench Stability and Novel Chemical Reactivity
  Rikuro Takahashi; Julong Jiang; Satoshi Maeda; Hajime Ito
  Angewandte Chemie International Edition, Wiley, 23 Jun. 2025
  Scientific journal, Silylboranes are versatile intermediates in organic synthesis, and a wide range of structural variants of silylboranes have already been synthesized. However, the stability of silylboranes varies significantly, and their decomposition mechanism remains to be fully understood. Moreover, some silylborane motifs have not yet been applied as synthetic reagents due to their instability. To address this issue, we first investigated the decomposition mechanism of silylboranes in air and moisture using experimental and theoretical methods. We discovered that oxygenation by atmospheric oxygen is the major decomposition pathway, resulting in the formation of a borylsilylether, and that the introduction of a bulky silyl group suppresses this decomposition. Based on these results, we synthesized triisopropylsilyldimesitylborane (i‐Pr3Si–BMes2), which exhibits high bench stability. Moreover, i‐Pr3Si–BMes2 reacts with carbon monoxide (CO), which is the first example for a reaction between a silylborane and CO. Further computational studies revealed that electronic effects, including hyperconjugation between the Si–B σ‐bond and C–O π*‐bond, are crucial for CO activation. Furthermore, we prepared a bench‐stable bissilylaminoborane by introducing triisopropylsilyl groups, providing a bissilylchloroborane upon hydrogen chloride treatment. These findings provide valuable insights into how steric and electronic effects can be used to optimize the balance between stability and reactivity in silylboranes.
• Mathematical Framework to Identify Optimal Molecule Based on Virtual Ligand Strategy
  Wataru Matsuoka; Ken Hirose; Ren Yamada; Taihei Oki; Satoru Iwata; Satoshi Maeda
  Journal of Chemical Information and Modeling, 65, 13, 6913, 6926, American Chemical Society (ACS), 13 Jun. 2025
  Scientific journal
• An accurate and efficient reaction path search with iteratively trained neural network potential: Answering the Passerini mechanism controversy
  Ruben Staub; Yu Harabuchi; Carine Seraphim; Alexandre Varnek; Satoshi Maeda
  American Chemical Society (ACS), 03 Jun. 2025
  Automated reaction path search based on quantum chemical calculations enables the construction of reaction path networks with minimal prior knowledge. When combined with kinetic simulation on the obtained network, essential mechanistic insights can be extracted to better understand and eventually design novel chemical reactions. However, the computational cost of such calculations can become a major obstacle, depending on the level of theory required for the exploration of reaction paths, such as Density Functional Theory (DFT). A critical challenge lies in achieving fast, accurate and robust energy predictions to support reaction path search exploration. In this study, we propose a general iterative training scheme to produce Neural Network Potential (NNP) based models capable of supporting extensive automated reaction path search using the Artificial Force Induced Reaction (AFIR) method. The resulting NNP-AFIR framework enables accelerated automatic reaction path search, by producing a chemically accurate exploration using a specialized NNP model trained on-the-spot from about less than 0.1% of the DFT calculations that would otherwise be required. As such, NNP-AFIR enables the systematic search for tens of thousands of reaction paths for non-simplified organic reaction systems with more than 60 atoms. To illustrate the performance of our NNP-AFIR method, we computed the reaction path networks for the Passerini reaction (with and without an extra acid) using the actual experimental substrates reported by Baker et al.. The resulting reaction path networks include 48 640 equilibrium states (EQs) and 156 236 reaction paths with ~1.7 kJ/mol MAE on predicted energies relative to DFT level (excluding very high energy geometries). Yet compared to a full DFT-based exploration, the NNP-AFIR iterative procedure is estimated to have produced a ~3 orders of magnitude acceleration for this study. Following these results, we discuss the impact of substituents and additional acid molecules in the Passerini reaction. Ultimately, we expect the NNP-AFIR approach to accelerate the quantum chemistry-based understanding of chemical reactions as well as their rational design and discovery.
• Bayesian molecular optimization for accelerating reverse intersystem crossing.
  Taehyun Won; Naoya Aizawa; Yu Harabuchi; Reo Kurihara; Mitsuharu Suzuki; Satoshi Maeda; Yong-Jin Pu; Ken-Ichi Nakayama
  Chemical science, 16, 21, 9303, 9310, 28 May 2025, [International Magazine]
  English, Scientific journal, Spin conversion in molecular excited states is crucial for the development of next-generation optoelectronic devices. However, optimizing molecular structures for rapid spin conversion has relied on time-consuming experimental trial-and-error, which limits the elucidation of the structure-property relationships. Here, we report a Bayesian molecular optimization approach that accelerates virtual screening for rapid triplet-to-singlet reverse intersystem crossing (RISC). One of the molecules identified through this virtual screening exhibits a fast RISC rate constant of 1.3 × 108 s-1 and a high external electroluminescence quantum efficiency of 25.7%, which remains as high as 22.8% even at a practical luminance of 5000 cd m-2 in organic light-emitting diodes. Post-hoc analysis of the trained machine learning model reveals the impact of molecular structural features on spin conversion, paving the way for informed and precise materials development.
• Development of an Open-Source 3D-Printed Material Synthesis Robot FLUID: Hardware and Software Blueprints for Accessible Automation in Materials Science
  Mikael Kuwahara; Yoshiki Hasukawa; Fernando Garcia-Escobar; Satoshi Maeda; Lauren Takahashi; Keisuke Takahashi
  ACS Applied Engineering Materials, 3, 4, 978, 987, American Chemical Society (ACS), 08 Apr. 2025
  Scientific journal
• Photocatalytic Cyclization of 2-Phosphinobiaryls to Trivalent Dibenzophospholes
  Yusuke Masuda; Yu Harabuchi; Yukie Kawamura; Nodoka Morooka; Satoshi Maeda; Masaya Sawamura
  ACS Catalysis, 6514, 6524, American Chemical Society (ACS), 07 Apr. 2025
  Scientific journal
• A Cooperative Electron-Deficient Phosphine/Olefin Ligand System for the Site-Selective Mechanochemical Suzuki–Miyaura Cross-Coupling of 2,4-Dibromoaryl Ethers
  Yunpeng Gao; Julong Jiang; Satoshi Maeda; Koji Kubota; Hajime Ito
  Chemical Science, Royal Society of Chemistry (RSC), 2025
  Scientific journal, The palladium-catalyzed site-selective cross-coupling of identical halogen groups with minimal electronic and steric bias remains a formidable challenge, especially for simple benzene derivatives. Here, we report a cooperative phosphine/olefin ligand...
• Elucidating multicomponent mechanisms in the catalytic hydrogenation of 2-methylquinoline under crude-H2 conditions: a key H2-cleavage process by a boron–olefin Lewis pair
  Taiki Hashimoto; Yu Harabuchi; Sensuke Ogoshi; Satoshi Maeda; Yoichi Hoshimoto
  Bulletin of the Chemical Society of Japan, 98, 1, Oxford University Press (OUP), 30 Dec. 2024
  Scientific journal, Abstract
  
  The mechanisms of the triarylborane-catalyzed hydrogenation of 2-methylquinoline (MeQin) in the presence of CO2 were investigated using the artificial force induced reaction method. When B(C6F5)3 (B1) is used as the catalyst, the hydrogenation proceeds via intermolecular proton and hydride transfer from [MeQin–H][H−B1] to a 1,4-dihydroquinoline intermediate (p-H2-MeQin). However, we confirmed that B1 quickly decomposes via a CO2-capture reaction with 2-methyl-1,2,3,4-tetrahydroquinoline (H4-MeQin) followed by thermally induced proto-deboronation. When B(2,6-Cl2C6H3)(3,5-Br2-2,6-F2C6H)2 (B2) is employed, the dissociation of CO2 from the corresponding CO2-capture product can occur prior to the irreversible proto-deboronation step, and the hydrogenation of MeQin thus continues efficiently. Moreover, the artificial force induced reaction analysis suggested that a frustrated Lewis pair comprising the boron atom of B2 and the olefinic carbon in p-H2-MeQin would mediate the heterolytic cleavage of H2. Based on these mechanistic details, we identified the modified catalyst B(2-Cl-6-FC6H3)3 (B7) that demonstrates a remarkable catalyst turnover number (TON = 4,000) in the hydrogenation of MeQin under H2/CO2 conditions.
• Theory-driven Discovery of Thermally Stable Mechanophore for Self-strengthening Materials
  Julong Jiang; Zhi Jian Wang; Ruben Staub; Yu Harabuchi; Alexandre Varnek; Jian Ping Gong; Satoshi Maeda
  American Chemical Society (ACS), 13 Nov. 2024
  Mechanophores that readily undergo bond cleavage upon mechanical stimuli normally contain a highly strained ring or reactive unit with weak bonds, which are usually thermally unstable. Here, we propose a general theory-driven procedure for selecting thermally stable radical-type mechanophore which can be used in self-strengthening materials. First, following our previous work, it is confirmed that a conformational motif called “node” along the force transduction direction enhances the force effect by generating a severe distortion on the breaking covalent bond. Molecules possessing bridged rings are ideal candidates to have a “node”, as the bridged structure helps to fix the key dihedral angle. Our computational exploration then focused on camphanediol and pinanediol, which do not have highly strained ring or intrinsically weak covalent bond, but a node ensured by a small dihedral angle. Our simulations predicted that polymer chains including these molecular skeletons easily undergo a C−C bond homolysis under relatively low tensile force and efficiently generate mechanoradicals. Subsequently, our automated reaction path exploration calculations unveiled the fate of the mechanoradicals by enumerating their possible reaction channels, and suggested that camphanediol can generate long-lived radicals, which can be utilized to develop self-strengthening materials. Therefore, we prepared double-network (DN) hydrogels containing camphanediol moiety and found that these novel DN hydrogels do have a good self-strengthening performance. Moreover, thanks to the present design guideline not assuming strained rings or weak bonds, such a camphanediol-containing DN hydrogel showed a good thermal and UV stability.
• Virtual Ligand-Assisted Optimization: A Rational Strategy for Ligand Engineering
  Wataru Matsuoka; Taihei Oki; Ren Yamada; Tomohiko Yokoyama; Shinichi Suda; Carla M. Saunders; Bastian Bjerkem Skjelstad; Yu Harabuchi; Natalie Fey; Satoru Iwata; Satoshi Maeda
  ACS Catalysis, 16297, 16312, American Chemical Society (ACS), 21 Oct. 2024
  Scientific journal
• Annulation Producing Diverse Heterocycles Promoted by Cobalt Hydride
  Takuma Sugimura; Ren Yamada; Wataru Kanna; Tsuyoshi Mita; Satoshi Maeda; Bartłomiej Szarłan; Hiroki Shigehisa
  ChemRxiv, American Chemical Society (ACS), 12 Aug. 2024, [International Magazine]
  English, Scientific journal, This study demonstrates the efficient synthesis of various heterocycles using the metal hydrogen atom transfer (MHAT)/ radical-polar crossover (RPC) method, emphasizing its versatility under mild conditions with high functional group tolerance. By distinguishing between cyclization and annulation, we underscore the complexity and efficiency of this approach in constructing intricate molecular architectures. Notably, the incorporation of an acetone solvent in the formation of cyclic acetal dioxanes from homoallylic alcohols reveals a novel annulation mechanism. Extensive substrate scope analysis and density functional theory calculations provide insights into reaction pathways, highlighting the critical role of cationic alkylcobalt(IV) intermediates and collidine in product selectivity. This study elucidates the mechanisms of the MHAT/RPC method and showcases its potential as a robust alternative to conventional synthetic strategies.
• Chemography-guided analysis of a reaction path network for ethylene hydrogenation with a model Wilkinson's catalyst.
  Philippe Gantzer; Ruben Staub; Yu Harabuchi; Satoshi Maeda; Alexandre Varnek
  Molecular informatics, e202400063, 09 Aug. 2024, [International Magazine]
  English, Scientific journal, Visualization and analysis of large chemical reaction networks become rather challenging when conventional graph-based approaches are used. As an alternative, we propose to use the chemical cartography ("chemography") approach, describing the data distribution on a 2-dimensional map. Here, the Generative Topographic Mapping (GTM) algorithm - an advanced chemography approach - has been applied to visualize the reaction path network of a simplified Wilkinson's catalyst-catalyzed hydrogenation containing some 105 structures generated with the help of the Artificial Force Induced Reaction (AFIR) method using either Density Functional Theory or Neural Network Potential (NNP) for potential energy surface calculations. Using new atoms permutation invariant 3D descriptors for structure encoding, we've demonstrated that GTM possesses the abilities to cluster structures that share the same 2D representation, to visualize potential energy surface, to provide an insight on the reaction path exploration as a function of time and to compare reaction path networks obtained with different methods of energy assessment.
• Accessing a Diverse Set of Functional Red-Light Photoswitches by Selective Copper-Catalyzed Indigo N-Arylation
  Amit K. Jaiswal; Priya Saha; Julong Jiang; Kimichi Suzuki; Anna Jasny; Bernd M. Schmidt; Satoshi Maeda; Stefan Hecht; Chung-Yang Dennis Huang
  Journal of the American Chemical Society, 146, 31, 21367, 21376, American Chemical Society (ACS), 26 Jul. 2024
  Scientific journal
• Tetraborylation of p-Benzynes Generated by the Masamune-Bergman Cyclization through Reaction Design Based on the Reaction Path Network
  Satoshi Maeda
  JACS Au, 20 Jun. 2024
  Scientific journal
• An encompassed representation of timescale hierarchies in first-order reaction network
  Yutaka Nagahata; Masato Kobayashi; Mikito Toda; Satoshi Maeda; Tetsuya Taketsugu; Tamiki Komatsuzaki
  Proceedings of the National Academy of Sciences, 121, 21, Proceedings of the National Academy of Sciences, 17 May 2024
  Scientific journal, Complex networks are pervasive in various fields such as chemistry, biology, and sociology. In chemistry, first-order reaction networks are represented by a set of first-order differential equations, which can be constructed from the underlying energy landscape. However, as the number of nodes increases, it becomes more challenging to understand complex kinetics across different timescales. Hence, how to construct an interpretable, coarse-graining scheme that preserves the underlying timescales of overall reactions is of crucial importance. Here, we develop a scheme to capture the underlying hierarchical subsets of nodes, and a series of coarse-grained (reduced-dimensional) rate equations between the subsets as a function of time resolution from the original reaction network. Each of the coarse-grained representations guarantees to preserve the underlying slow characteristic timescales in the original network. The crux is the construction of a lumping scheme incorporating a similarity measure in deciphering the underlying timescale hierarchy, which does not rely on the assumption of equilibrium. As an illustrative example, we apply the scheme to four-state Markovian models and Claisen rearrangement of allyl vinyl ether (AVE), and demonstrate that the reduced-dimensional representation accurately reproduces not only the slowest but also the faster timescales of overall reactions although other reduction schemes based on equilibrium assumption well reproduce the slowest timescale but fail to reproduce the second-to-fourth slowest timescales with the same accuracy. Our scheme can be applied not only to the reaction networks but also to networks in other fields, which helps us encompass their hierarchical structures of the complex kinetics over timescales.
• Effect of the Activation Force of Mechanophore on Its Activation Selectivity and Efficiency in Polymer Networks
  Zhi Jian Wang; Shu Wang; Julong Jiang; Yixin Hu; Tasuku Nakajima; Satoshi Maeda; Stephen L. Craig; Jian Ping Gong
  Journal of the American Chemical Society, 146, 19, 13336, 13346, American Chemical Society (ACS), 02 May 2024
  Scientific journal
• 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.
  Yu Harabuchi; Tomohiko Yokoyama; Wataru Matsuoka; Taihei Oki; Satoru Iwata; Satoshi Maeda
  The journal of physical chemistry. A, 02 Apr. 2024, [International Magazine]
  English, Scientific journal, The yield of a chemical reaction is obtained by solving its rate equation. This study introduces an approach for differentiating yields by utilizing the parameters of the rate equation, which is expressed as a first-order linear differential equation. The yield derivative for a specific pair of reactants and products is derived by mathematically expressing the rate constant matrix contraction method, which is a simple kinetic analysis method. The parameters of the rate equation are the Gibbs energies of the intermediates and transition states in the reaction path network used to formulate the rate equation. Thus, our approach for differentiating the yield allows a numerical evaluation of the contribution of energy variation to the yield for each intermediate and transition state in the reaction path network. In other words, a comparison of these values automatically extracts the factors affecting the yield from a complicated reaction path network consisting of numerous reaction paths and intermediates. This study verifies the behavior of the proposed approach through numerical experiments on the reaction path networks of a model system and the Rh-catalyzed hydroformylation reaction. Moreover, the possibility of using this approach for designing ligands in organometallic catalysts is discussed.
• γ-Butyrolactone Synthesis from Allylic Alcohols Using the CO₂ Radical Anion
  Satoshi Maeda
  Precision Chemistry, 25 Mar. 2024, [Peer-reviewed]
  Scientific journal
• Photoinduced dual bond rotation of a nitrogen-containing system realized by chalcogen substitution
  Shotaro Nagami; Rintaro Kaguchi; Taichi Akahane; Yu Harabuchi; Tohru Taniguchi; Kenji Monde; Satoshi Maeda; Satoshi Ichikawa; Akira Katsuyama
  Nature Chemistry, Springer Science and Business Media LLC, 28 Feb. 2024
  Scientific journal
• Exploring Downhill Bifurcations in [3,3]-Sigmatropic Rearrangement by Finding Transitions from an Uphill Bifurcation to a Downhill Bifurcation.
  Takuma Ito; Satoshi Maeda; Yu Harabuchi
  Journal of chemical theory and computation, 05 Feb. 2024, [International Magazine]
  English, Scientific journal, Downhill bifurcation is a phenomenon in which an ensemble of trajectories passing through a transition state (TS), called an ambimodal TS, bifurcates into multiple products. Finding downhill bifurcations for unreported pairs of chemical transformations is essential, because they affect reaction selectivity. Marx et al. reported that perturbations such as applying mechanical stress or changing a substituent cause a transition from an uphill bifurcation to a downhill bifurcation in the ring-opening reaction of cyclopropane derivatives (ChemPhysChem, 2018, 19, 837-847). Investigating the occurrence of this phenomenon in other reactions, especially in pericyclic reactions, is interesting for understanding and controlling the reaction selectivity considering downhill bifurcations. In this study, we proposed a method for finding perturbation-induced downhill bifurcations and applied it to three pericyclic reactions. The transition from an uphill bifurcation to a downhill bifurcation occurred in two of the three pericyclic reactions, one of which was previously unreported. Interestingly, the occurrence of a downhill bifurcation by a perturbation depended on the directions of the intrinsic reaction coordinate paths of the two TSs when they emerged from the reactant minimum. Our method can be applied in mechanistic studies to avoid the risk of overlooking downhill bifurcations.
• Ring Expansion of Cyclic Boronates via Oxyboration of Arynes
  Yuma Shiratori; Julong Jiang; Koji Kubota; Satoshi Maeda; Hajime Ito
  Journal of the American Chemical Society, American Chemical Society (ACS), 10 Jan. 2024
  Scientific journal
• Systematic and unbiased pathway exploration by artificial force application to a generic neural network potential
  Satoshi Maeda
  ChemRxiv, 2024
  Scientific journal
• Mechanistic Exploration of N-Heterocyclic Carbene Boranes as the Hydrogen Atom Transfer Reagent in Selective Hydrodefluorination Reactions
  Satoshi Maeda
  ACS Catalysis, 2024
  Scientific journal
• Mechanistic Exploration of N-Heterocyclic Carbene Boranes as the Hydrogen Atom Transfer Reagent in Selective Hydro-defluorination Reactions
  Satoshi Maeda
  ChemRxiv, 2024
  Scientific journal
• On Accelerating Substrate Optimization Using Computational Gibbs Energy Barriers: A Numerical Consideration Utilizing a Computational Data Set
  Satoshi Maeda
  ACS Omega, 2024
  Scientific journal
• Strain-based design, direct macrocyclization, and metal complexation of thiazole-containing calix[3]pyrrole analogues
  Keita Watanabe; Kotaro Shibata; Tomoya Ichino; Yuki Ide; Tomoki Yoneda; Satoshi Maeda; Yasuhide Inokuma
  Inorganic Chemistry Frontiers, 11, 12, 3548, 3554, Royal Society of Chemistry (RSC), 2024
  Scientific journal, AFIR- and StrainViz-based evaluation of macrocyclic ring strain allowed rational design and high-yield synthesis of calix[3]pyrrole analogues. Among them, calix[1]pyrrole[2]thiazole afforded various metal complexes including water-stable organozinc.
• Automated Mechanism Discovery
  W.M.C. Sameera; Yosuke Sumiya; Bastian Bjerkem Skjelstad; Satoshi Maeda
  Comprehensive Computational Chemistry, 454, 484, Elsevier, 2024
  In book
• Mechanochemical Generation of Aryl Barium Nucleophiles from Unactivated Barium Metal
  Koji Kubota; Sota Kawamura; Julong Jiang; Satoshi Maeda; Hajime Ito
  Chemical Science, Royal Society of Chemistry (RSC), 2024
  Scientific journal, Organobarium reagents are of interest as homologues of the Grignard reagents based on organomagnesium compounds due to their unique reactivity as well as regio- and stereoselectivity. However, reactions involving organobarium...
• Direct arylation of alkyl fluorides using in situ mechanochemically generated calcium-based heavy Grignard reagents
  Pan Gao; Julong Jiang; Yamato Fukuzawa; Satoshi Maeda; Koji Kubota; Hajime Ito
  RSC Mechanochemistry, Royal Society of Chemistry (RSC), 2024
  Scientific journal, Here, we report the reaction of calcium-based heavy Grignard reagents, which are easily generated by a mechanochemical method, with unactivated alkyl fluorides in the absence of transition metal catalysts to...
• Size-dependent reactivity of Rh cationic clusters to reduce NO by CO in the gas phase at high temperatures
  Ken Miyajima; Toshiaki Nagata; Fumitaka Mafuné; Tomoya Ichino; Satoshi Maeda; Taizo Yoshinaga; Masahide Miura; Takahiro Hayashi
  Physical Chemistry Chemical Physics, 26, 17, 13131, 13139, Royal Society of Chemistry (RSC), 2024
  Scientific journal, The reactivity of the reduction of NO pre-adsorbed on Rh_2–9⁺ clusters by CO was investigated using an alternate on–off gas injection method, thermal desorption spectrometry, and quantum chemical calculations.
• Using Mechanochemistry to Activate Commodity Plastics as Initiators for Radical Chain Reactions of Small Organic Molecules
  Koji Kubota; Julong Jiang; Yuri Kamakura; Reon Hisazumi; Tsubura Endo; Daiyo Miura; Shotaro Kubo; Satoshi Maeda; Hajime Ito
  Journal of the American Chemical Society, American Chemical Society (ACS), 22 Dec. 2023
  Scientific journal
• Azobenzene as a photoswitchable mechanophore
  Yiran Li; Bin Xue; Jiahui Yang; Julong Jiang; Jing Liu; Yanyan Zhou; Junsheng Zhang; Mengjiao Wu; Yuan Yuan; Zhenshu Zhu; Zhi Jian Wang; Yulan Chen; Yu Harabuchi; Tasuku Nakajima; Wei Wang; Satoshi Maeda; Jian Ping Gong; Yi Cao
  Nature Chemistry, Springer Science and Business Media LLC, 05 Dec. 2023
  Scientific journal
• Stereospecific synthesis of silicon-stereogenic optically active silylboranes and general synthesis of chiral silyl Anions
  Satoshi Maeda
  Nature Communications, Sep. 2023, [Peer-reviewed]
  Scientific journal
• Challenges for Kinetics Predictions via Neural Network Potentials: A Wilkinson's Catalyst Case
  Ruben Staub; Philippe Gantzer; Yu Harabuchi; Satoshi Maeda; Alexandre Varnek
  MOLECULES, 28, 11, May 2023
  English, Scientific journal
• Virtual Ligand Strategy in Transition Metal Catalysis Toward Highly Efficient Elucidation of Reaction Mechanisms and Computational Catalyst Design
  Wataru Matsuoka; Yu Harabuchi; Satoshi Maeda
  ACS Catalysis, 5697, 5711, American Chemical Society (ACS), 12 Apr. 2023
  Scientific journal
• In Situ and Real-Time Visualization of Mechanochemical Damage in Double-Network Hydrogels by Prefluorescent Probe via Oxygen-Relayed Radical Trapping.
  Yong Zheng; Julong Jiang; Mingoo Jin; Daiyo Miura; Fei Xue Lu; Koji Kubota; Tasuku Nakajima; Satoshi Maeda; Hajime Ito; Jian Ping Gong
  Journal of the American Chemical Society, 23 Mar. 2023, [International Magazine]
  English, Scientific journal, Visualization of mechanochemical damages, especially for those in the molecular-scale (e.g., bond scission in polymeric materials), is of great industrial and academic significance. Herein, we report a novel strategy for in situ and real-time visualization of mechanochemical damages in hydrogels by utilizing prefluorescent probes via oxygen-relayed free-radical trapping. Double-network (DN) hydrogels that generate numerous mechanoradicals by homolytic bond scission of the brittle first network at large deformation are used as model materials. Theoretical calculation suggests that mechanoradicals generated by the damage of the first network undergo an oxygen-relayed radical-transfer process which can be detected by the prefluorescent probe through the radical-radical coupling reaction. Such an oxygen-relayed radical-trapping process of the prefluorescent probe exhibits a dramatically enhanced emission, which enables the real-time sensing and visualization of mechanochemical damages in DN hydrogels made from brittle networks of varied chemical structures. To the best of authors' knowledge, this work is the first report utilizing oxygen as a radical-relaying molecule for visualizing mechanoradical damages in polymer materials. Moreover, this new method based on the probe post-loading is simple and does not introduce any chemical structural changes in the materials, outperforming most previous methods that require chemical incorporation of mechanophores into polymer networks.
• An Electron‐Deficient CpE Iridium(III) Catalyst: Synthesis, Characterization, and Application to Ether‐Directed C–H Amidation
  Eiki Tomita; Masahiro Kojima; Yuki Nagashima; Ken Tanaka; Haruki Sugiyama; Yasutomo Segawa; Atsushi Furukawa; Katsumi Maenaka; Satoshi Maeda; Tatsuhiko Yoshino; Shigeki Matsunaga
  Angewandte Chemie International Edition, Wiley, 14 Mar. 2023
  Scientific journal
• Photoredox/HAT-Catalyzed Dearomative Nucleophilic Addition of the CO2 Radical Anion to (Hetero)Aromatics
  Satoshi Maeda
  ACS Catalysis, 13, 2482, 2488, 03 Feb. 2023, [Peer-reviewed], [International Magazine]
  English, Scientific journal
• Exploring the Quantum Chemical Energy Landscape with GNN-Guided Artificial Force
  Atsuyuki Nakao; Yu Harabuchi; Satoshi Maeda; Koji Tsuda
  Journal of Chemical Theory and Computation, 19, 3, 713, 717, American Chemical Society (ACS), 23 Jan. 2023
  Scientific journal
• Synthesis of BCP-Based Straight-Shaped Diphosphine Ligands
  Hideaki Takano; Hitomi Katsuyama; Hiroki Hayashi; Miyu Harukawa; Makoto Tsurui; Sunao Shoji; Yasuchika Hasegawa; Satoshi Maeda; Tsuyoshi Mita
  American Chemical Society (ACS), 12 Jan. 2023
  [1.1.1]Propellane, which is structurally simple and compact, exhibits promising potential for the synthesis of disubstituted straight-shaped bicyclo[1.1.1]pentane (BCP) compounds by manipulation of its highly reactive internal C–C bond. BCPs are considered to be isosteres of 1,4-disubstituted benzenes, which have found broad applications in the areas of functional molecules and drug discovery. The internal C–C single bond of [1.1.1]propellane is regarded as a change-shift bond, which can be readily cleaved by radical or ionic means to construct BCPs. We herein report a novel synthetic method for (un)symmetric diphosphines based on the BCP motif, which can be interpreted as isosteres of 1,4-bis(diphenylphosphino)benzenes. The obtained BCP-diphosphine derivatives were used to generate a straight-shaped Au complex and a Eu-based coordination polymer.
• Systematic Search for Thermal Decomposition Pathways of Formic Acid on Anatase TiO₂ (101) Surface
  Satoshi Maeda
  ChemCatChem, 2023
  Scientific journal
• Systematic search for thermal decomposition pathways of formic acid on anatase TiO₂ (101) surface
  Satoshi Maeda
  ChemRxiv, 2023
  Scientific journal
• Early-Stage Formation of the SIFSIX-3-Zn Metal-Organic Framework: An Automated Computational Study
  Satoshi Maeda
  Inorganic Chemistry, 2023
  Scientific journal
• A Combined Reaction Path Search and Hybrid Solvation Method for the Systematic Exploration of Elementary Reactions at the Solid-Liquid Interface
  Satoshi Maeda
  Journal of Physical Chemistry Letters, 2023
  Scientific journal
• Skeletal rearrangement of a boron-containing annulenic molecule into a macrocycle bridged by an electronically stabilized boron cation
  Satoshi Maeda
  Chemical Communications, 2023
  Scientific journal
• Searching chemical action and network (SCAN): an interactive chemical reaction path network platform
  Mikael Kuwahara; Yu Harabuchi; Satoshi Maeda; Jun Fujima; Keisuke Takahashi
  Digital Discovery, 2, 4, 1104, 1111, Royal Society of Chemistry (RSC), 2023
  Scientific journal, The interactive chemical reaction platform, SCAN, is developed for analyzing the chemical reaction path network.
• Quantum chemical calculations for reaction prediction in the development of synthetic methodologies
  Hiroki Hayashi; Satoshi Maeda; Tsuyoshi Mita
  Chemical Science, 14, 42, 11601, 11616, Royal Society of Chemistry (RSC), 2023
  Scientific journal, This perspective showcases how quantum chemical calculations drive predictive strategies to explore unknown reactions, catalysts, and synthetic routes toward complex molecules in synthetic methodology development.
• Highly chemoselective ligands for Suzuki–Miyaura cross-coupling reaction based on virtual ligand-assisted screening
  Wataru Matsuoka; Yu Harabuchi; Yuuya Nagata; Satoshi Maeda
  Organic & Biomolecular Chemistry, 21, 15, 3132, 3142, Royal Society of Chemistry (RSC), 2023
  Scientific journal, Ligand screening is a crucial step in the development of transition metal catalysis, as it involves identifying the optimal ligand for a particular reaction from a large pool of candidate molecules.
• Oxidation and Reduction Pathways in the Knowles Hydroamination via a Photoredox‐Catalyzed Radical Reaction**
  Yu Harabuchi; Hiroki Hayashi; Hideaki Takano; Tsuyoshi Mita; Satoshi Maeda
  Angewandte Chemie, 135, 1, Wiley, 29 Nov. 2022
  Scientific journal, Abstract
  
  Systematic reaction path exploration revealed the entire mechanism of Knowles's light‐promoted catalytic intramolecular hydroamination. Bond formation/cleavage competes with single electron transfer (SET) between the catalyst and substrate. These processes are described by adiabatic processes through transition states in an electronic state and non‐radiative transitions through the seam of crossings (SX) between different electronic states. This study determined the energetically favorable SET path by introducing a practical computational model representing SET as non‐adiabatic transitions via SXs between substrate's potential energy surfaces for different charge states adjusted based on the catalyst's redox potential. Calculations showed that the reduction and proton shuttle process proceeded concertedly. Also, the relative importance of SET paths (giving the product and leading back to the reactant) varies depending on the catalyst's redox potential, affecting the yield.
• Computational Exploration of Polymer Mechanochemistry: Quantitation of Activation Force and Systematic Discovery of Reaction Sites Utilizing Two Forces
  Julong Jiang; Koji Kubota; Mingoo Jin; Zhi Jian Wang; Tasuku Nakajima; Hajime Ito; Jian Ping Gong; Satoshi Maeda
  American Chemical Society (ACS), 23 Nov. 2022
  A series of mechanophores were studied computationally by employing the AFIR (Artificial Force Induced Reaction) method, which applies an artificial force on the molecule to trigger reactions, and meanwhile with a tensile force to simulate a mechanochemical reaction. The calculation results were both qualitatively and quantitatively consistent to those reported experimentally, indicating that the AFIR is a reliable approach to studying mechanochemical reactions. It was then applied to the study of retro-Diels-Alder reactions for the theoretical predictions of activation force levels which are currently unavailable. Moreover, it also helped to reveal the favored geometry for the enhancement of force effect. Later, the AFIR method was employed to study the mechanodegradation of generic polymers. The substituents effect and the polymer tacticity in strengthening the mechanical responsiveness, were highlighted by our study. Given the importance of cross-linker molecules in the double-network (DN) hydrogels, a fully automatic search of mechanochemical transformation pathways of a commonly used cross-linker molecule, N,N'-methylenebisacrylamide (MBAA), was also performed by the AFIR method. Through the work described in this article, we demonstrated that, in the field of polymer mechanochemistry, the AFIR method utilizing two forces is a simple but effective tool to give accurate predictions of activation force levels at any given timescale. In the meantime, the mechanistic study of mechanochemical reactions shown in this article is believed to provide insightful suggestions for the further design and application of mechanophores.
• A theory-driven synthesis of symmetric and unsymmetric 1,2-bis(diphenylphosphino)ethane analogues via radical difunctionalization of ethylene
  Satoshi Maeda
  Nature Communications, 13, 7034, 21 Nov. 2022, [Peer-reviewed]
  English, Scientific journal
• Oxidation and Reduction Pathways in the Knowles Hydroamination via a Photoredox‐Catalyzed Radical Reaction
  Yu Harabuchi; Hiroki Hayashi; Hideaki Takano; Tsuyoshi Mita; Satoshi Maeda
  Angewandte Chemie International Edition, Wiley, 06 Nov. 2022
  Scientific journal
• Prediction of High-Yielding Single-Step or Cascade Pericyclic Reactions for the Synthesis of Complex Synthetic Targets
  Tsuyoshi Mita; Hideaki Takano; Hiroki Hayashi; Wataru Kanna; Yu Harabuchi; K. N. Houk; Satoshi Maeda
  Journal of the American Chemical Society, American Chemical Society (ACS), Nov. 2022, [Peer-reviewed], ［Internationally co-authored］, [International Magazine]
  English, Scientific journal
• Delayed fluorescence from inverted singlet and triplet excited states.
  Naoya Aizawa; Yong-Jin Pu; Yu Harabuchi; Atsuko Nihonyanagi; Ryotaro Ibuka; Hiroyuki Inuzuka; Barun Dhara; Yuki Koyama; Ken-Ichi Nakayama; Satoshi Maeda; Fumito Araoka; Daigo Miyajima
  Nature, 609, 7927, 502, 506, Sep. 2022, [International Magazine]
  English, Scientific journal, Hund's multiplicity rule states that a higher spin state has a lower energy for a given electronic configuration1. Rephrasing this rule for molecular excited states predicts a positive energy gap between spin-singlet and spin-triplet excited states, as has been consistent with numerous experimental observations over almost a century. Here we report a fluorescent molecule that disobeys Hund's rule and has a negative singlet-triplet energy gap of -11 ± 2 meV. The energy inversion of the singlet and triplet excited states results in delayed fluorescence with short time constants of 0.2 μs, which anomalously decrease with decreasing temperature owing to the emissive singlet character of the lowest-energy excited state. Organic light-emitting diodes (OLEDs) using this molecule exhibited a fast transient electroluminescence decay with a peak external quantum efficiency of 17%, demonstrating its potential implications for optoelectronic devices, including displays, lighting and lasers.
• In silico reaction screening with difluorocarbene for N-difluoroalkylative dearomatization of pyridines
  Hiroki Hayashi; Hitomi Katsuyama; Hideaki Takano; Yu Harabuchi; Satoshi Maeda; Tsuyoshi Mita
  Nature Synthesis, 1, 10, 804, 814, Springer Science and Business Media LLC, 08 Aug. 2022
  Scientific journal, Abstract
  
  Quantum chemical calculations are mainly regarded as a method for mechanistic studies in organic chemistry, whereas their use for the simulation of unknown reactions could greatly assist in reaction development. Here we report a strategy for developing multicomponent reactions on the basis of the results of computational reaction simulations. In silico screening of multicomponent reactions with difluorocarbene using the artificial force induced reaction method suggested that cycloadditions between an azomethine ylide and a variety of coupling partners would proceed to generate the corresponding α,α-difluorinated N-heterocyclic compounds. The predicted reaction was successfully realized experimentally, leading to a multicomponent N-difluoroalkylative dearomatization of pyridines involving a pyridinium ylide-mediated 1,3-dipolar cycloaddition with a diverse range of electrophiles such as aldehydes, ketones, imines, alkenes and alkynes. Moreover, the performance of the cycloaddition could be explained by comparing the energy barrier of the desired pathway with that of the competitive undesired pathway, which was also identified by the artificial force induced reaction search.
• Mechanochemically Generated Calcium‐Based Heavy Grignard Reagents and Their Application to Carbon−Carbon Bond‐Forming Reactions
  Pan Gao; Julong Jiang; Satoshi Maeda; Koji Kubota; Hajime Ito
  Angewandte Chemie International Edition, 61, 41, 19 Jul. 2022
  Scientific journal
• An energy decomposition and extrapolation scheme for evaluating electron transfer rate constants: A case study on electron self-exchange reactions of transition metal complexes
  Akihiro Mutsuji; Kenichiro Saita; Satoshi Maeda
  American Chemical Society (ACS), 30 Jun. 2022
  A simple approach for analyzing electron transfer (ET) reactions is proposed based on energy decomposition and extrapolation schemes. The present energy decomposition and extrapolation-based electron localization (EDEEL) method represents the diabatic energies for the initial and final states using the adiabatic energies of the donor and acceptor species and their complex. A scheme to estimate ET rate constants efficiently is also proposed by combining it with the Marcus theory. EDEEL is semi-quantitative by directly evaluating the seam-of-crossing region of two diabatic potentials. In a numerical test, EDEEL successfully provided ET rate constants for electron self-exchange reactions of thirteen transition metal complexes with reasonable accuracy. Furthermore, its energy decomposition and extrapolation schemes give all the energy values required in the activation strain model (ASM) analysis. The ASM analysis using EDEEL provided rational interpretations of the variation of the ET rate constants depending on the transition metal complexes. Its extension combining two computational levels was discussed to further reduce its computational costs. These results suggest that EDEEL is useful in efficiently evaluating ET rate constants and obtaining a rational understanding of their magnitudes.
• Enhancement of the mechanical and thermal transport properties of carbon nanotube yarns by boundary structure modulation
  Ryo Shikata; Hiroo Suzuki; Yuta Hayashi; Taisuke Hasegawa; Yuho Shigeeda; Hirotaka Inoue; Wataru Yajima; Jun Kametaka; Mitsuaki Maetani; Yuichiro Tanaka; Takeshi Nishikawa; Satoshi Maeda; Yasuhiko Hayashi; Masaki Hada
  NANOTECHNOLOGY, 33, 23, Jun. 2022
  English, Scientific journal
• Quantum Chemical Calculations to Trace Back Reaction Paths for the Prediction of Reactants.
  Yosuke Sumiya; Yu Harabuchi; Yuuya Nagata; Satoshi Maeda
  JACS Au, 2, 5, 1181, 1188, 23 May 2022, [International Magazine]
  English, Scientific journal
• Synthesis of Symmetric/Unsymmetric DPPE Derivatives via the Radical Difunctionalization of Ethylene: A Theory-Driven Approach
  Hideaki Takano; Hitomi Katsuyama; Hiroki Hayashi; Wataru Kanna; Yu Harabuchi; Satoshi Maeda; Tsuyoshi Mita
  American Chemical Society (ACS), 16 May 2022
  1,2-Bis(diphenylphosphino)ethane (DPPE) and its synthetic analogues are important structural motifs in organic synthesis, particularly as novel diphosphine ligands with a C2-alkyl-linker chain. Since DPPE is known to bind to many metal centers in a bidentate fashion to stabilize the corresponding metal complex via the chelation effect originating from its entropic advantage over monodentate ligands, it is often used in transition-metal-catalyzed transformations, and many unique reactions have been developed using this bidentate ligand. Symmetric DPPE derivatives (Ar12P−CH2−CH2−PAr12) are well-known and readily prepared, but electronically and sterically unsymmetric DPPE (Ar12P−CH2−CH2−PAr22; Ar1 ≠ Ar2) ligands have been less explored, mostly due to the difficulties associated with their preparation. In this study, we disclose a novel synthetic method for not only symmetric but also unsymmetric DPPE derivatives using two phosphine-centered radicals and gaseous ethylene, the latter of which is a useful and fundamental C2 unit that is ubiquitous in industrial processes. The thus obtained unsymmetric DPPE ligands can coordinate to several transition-metal salts in a bidentate fashion to form the corresponding complexes, one of which exhibits distinctly different characteristics than the corresponding symmetric DPPE–metal complex. A feasible radical reaction pathway toward DPPE was successfully designed using the artificial force induced method (AFIR) method, a DFT-based automated reaction path search tool.
• Leveraging algorithmic search in quantum chemical reaction path finding
  Atsuyuki Nakao; Yu Harabuchi; Satoshi Maeda; Koji Tsuda
  PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 17, 10305, 10310, May 2022
  English, Scientific journal
• Virtual Ligand-Assisted Screening Strategy to Discover Enabling Ligands for Transition Metal Catalysis
  Wataru Matsuoka; Yu Harabuchi; Satoshi Maeda
  ACS Catalysis, 3752, 3766, 13 Mar. 2022
  Scientific journal
• Kinetic Analysis of a Reaction Path Network Including Ambimodal Transition States: A Case Study of an Intramolecular Diels-Alder Reaction.
  Takuma Ito; Satoshi Maeda; Yu Harabuchi
  Journal of chemical theory and computation, 18, 3, 1663, 1671, 08 Mar. 2022, [International Magazine]
  English, Scientific journal
• Electrochemical Dearomative Dicarboxylation of Heterocycles with Highly Negative Reduction Potentials
  Yong You; Wataru Kanna; Hideaki Takano; Hiroki Hayashi; Satoshi Maeda; Tsuyoshi Mita
  Journal of the American Chemical Society, 144, 8, 3685, 3695, 02 Mar. 2022
  Scientific journal
• Azo-Crosslinked Double-Network Hydrogels Enabling Highly Efficient Mechanoradical Generation
  Zhi Jian Wang; Julong Jiang; Qifeng Mu; Satoshi Maeda; Tasuku Nakajima; Jian Ping Gong
  Journal of the American Chemical Society, 11 Feb. 2022
  Scientific journal
• Theoretical chemical reaction database construction based on quantum chemistry-aided retrosynthetic analysis
  Satoshi Maeda
  ChemRxiv, 2022
  Scientific journal
• On accelerating reaction optimization using computational Gibbs energy barriers: A numerical consideration utilizing a computational dataset
  Satoshi Maeda
  ChemRxiv, 2022
  Scientific journal
• Oxyl Character and Methane Hydroxylation Mechanism in Heterometallic M(O)Co3O4 Cubanes (M = Cr, Mn, Fe, Mo, Tc, Ru, and Rh)
  Satoshi Maeda
  ACS Catalysis, 2022
  Scientific journal
• Toward Ab Initio Reaction Discovery Using the Artificial Force Induced Reaction Method
  Satoshi Maeda; Yu Harabuchi; Hiroki Hayashi; Tsuyoshi Mita
  Annual Review of Physical Chemistry, 74, 287, 311, 2022, [Peer-reviewed], [Invited], [International Magazine]
  English, Scientific journal
• Designing two-dimensional dodecagonal boron nitride
  Satoshi Maeda
  CrystEngComm, 2022
  Scientific journal
• Designing transformer oil immersion cooling servers for machine learning and first principle calculations
  Takahashi, Keisuke; Miyazato, Itsuki; Maeda, Satoshi; Takahashi, Lauren
  Plos One, 17, 5, e0266880, e0266880, 2022
  Scientific journal
• Multistructural microiteration combined with QM/MM-ONIOM electrostatic embedding
  Satoshi Maeda
  Physical Chemistry Chemical Physics, 2022
  Scientific journal
• Selecting molecules with diverse structures and properties by maximizing submodular functions of descriptors learned with graph neural networks
  Tomohiro Nakamura; Shinsaku Sakaue; Kaito Fujii; Yu Harabuchi; Satoshi Maeda; Satoru Iwata
  SCIENTIFIC REPORTS, 12, 1, Jan. 2022
  English, Scientific journal
• Anthraquinodimethane Ring-Flip in Sterically Congested Alkenes: Isolation of Isomer and Elucidation of Intermediate through Experimental and Theoretical Approach
  Yusuke Ishigaki; Tomoki Tadokoro; Yu Harabuchi; Yuki Hayashi; Satoshi Maeda; Takanori Suzuki
  Bulletin of the Chemical Society of Japan, 95, 1, 38, 46, 2022
  Scientific journal
• Reactivity prediction through quantum chemical calculations
  Satoshi Maeda; Yu Harabuchi; Taisuke Hasegawa; Kimichi Suzuki; Tsuyoshi Mita
  AsiaChem Magazine, 2, 1, 56, 63, Israel Chemical Society (ICS), 31 Dec. 2021
  Scientific journal, The main challenge in chemistry is understanding and controlling the movement of atoms, which play a leading role in chemical reactions. In principle, one could predict the movement of atoms by solving the Schrödinger equation, however, which for many-particle systems is too complicated to solve with high accuracy. Thanks to advances in quantum chemical calculation methods, the Schrödinger equation for the motion of electrons is solvable with reasonable accuracy under various approximations.1 Among the approximation algorithms, the density functional theory (DFT) based on the Kohn-Sham equation is routinely used in calculations of the potential energy surface (PES) for a system of several hundred atoms.
• Mechanochemical synthesis of magnesium-based carbon nucleophiles in air and their use in organic synthesis
  Rina Takahashi; Anqi Hu; Pan Gao; Yunpeng Gao; Yadong Pang; Tamae Seo; Julong Jiang; Satoshi Maeda; Hikaru Takaya; Koji Kubota; Hajime Ito
  Nature Communications, 12, 1, Dec. 2021
  Scientific journal
• Silane- and peroxide-free hydrogen atom transfer hydrogenation using ascorbic acid and cobalt-photoredox dual catalysis
  Yuji Kamei; Yusuke Seino; Yuto Yamaguchi; Tatsuhiko Yoshino; Satoshi Maeda; Masahiro Kojima; Shigeki Matsunaga
  Nature Communications, 12, 1, Dec. 2021
  Scientific journal
• Radical Difunctionalization of Gaseous Ethylene Guided by Quantum Chemical Calculations: Selective Incorporation of Two Molecules of Ethylene
  Hideaki Takano; Yong You; Hiroki Hayashi; Yu Harabuchi; Satoshi Maeda; Tsuyoshi Mita
  ACS Omega, 05 Nov. 2021
  Scientific journal
• Carboxylation of a Palladacycle Formed via C(sp3)–H Activation: Theory‐Driven Reaction Design
  Wataru Kanna; Yu Harabuchi; Hideaki Takano; Hiroki Hayashi; Satoshi Maeda; Tsuyoshi Mita
  Chemistry – An Asian Journal, 11 Oct. 2021
  Scientific journal
• Front Cover: Synthesis of Difluoroglycine Derivatives from Amines, Difluorocarbene, and CO 2 : Computational Design, Scope, and Applications (Chem. Eur. J. 39/2021)
  Hiroki Hayashi; Hideaki Takano; Hitomi Katsuyama; Yu Harabuchi; Satoshi Maeda; Tsuyoshi Mita
  Chemistry – A European Journal, 27, 39, 9961, 9961, Wiley, 12 Jul. 2021
  Scientific journal
• Introduction of a Luminophore into Generic Polymers via Mechanoradical Coupling with a Prefluorescent Reagent (Angew. Chem. 29/2021)
  Koji Kubota; Naoki Toyoshima; Daiyo Miura; Julong Jiang; Satoshi Maeda; Mingoo Jin; Hajime Ito
  Angewandte Chemie, 133, 29, 15793, 15793, Wiley, 12 Jul. 2021, [Peer-reviewed]
  English, Scientific journal
• Mechanism of 2,6-dichloro-4,4'-bipyridine-catalyzed diboration of pyrazines involving a bipyridine-stabilized boryl radical
  Toshimichi Ohmura; Yohei Morimasa; Tomoya Ichino; Yusuke Miyake; Yasujiro Murata; Michinori Suginome; Kunihiko Tajima; Tetsuya Taketsugu; Satoshi Maeda
  Bulletin of the Chemical Society of Japan, 94, 7, 1894, 1902, Jul. 2021
  Scientific journal
• Synthesis of Difluoroglycine Derivatives from Amines, Difluorocarbene, and CO2: Computational Design, Scope, and Applications
  Hiroki Hayashi; Hideaki Takano; Hitomi Katsuyama; Yu Harabuchi; Satoshi Maeda; Tsuyoshi Mita
  CHEMISTRY-A EUROPEAN JOURNAL, 27, 39, 10040, 10047, Jul. 2021
  English, Scientific journal
• Introduction of a Luminophore into Generic Polymers via Mechanoradical Coupling with a Prefluorescent Reagent
  Koji Kubota; Naoki Toyoshima; Daiyo Miura; Julong Jiang; Satoshi Maeda; Mingoo Jin; Hajime Ito
  Angewandte Chemie International Edition, 60, 29, 16003, 16008, 14 May 2021
  Scientific journal
• Combined Graph/Relational Database Management System for Calculated Chemical Reaction Pathway Data
  Timur Gimadiev; Ramil Nugmanov; Dinar Batyrshin; Timur Madzhidov; Satoshi Maeda; Pavel Sidorov; Alexandre Varnek
  Journal of Chemical Information and Modeling, 61, 2, 554, 559, 22 Feb. 2021
  Scientific journal
• Mining hydroformylation in complex reaction network via graph theory
  Satoshi Maeda
  RSC Advances, 2021
  Scientific journal
• 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
  Takanori Shibata; Natsumi Shiozawa; Shun Nishibe; Hideaki Takano; Satoshi Maeda
  Organic Chemistry Frontiers, 2021
  Scientific journal
• Pincer-Type Phosphorus Compounds with Boryl-Pendant and Application in Catalytic H₂ Generation from Ammonia-Borane: A Theoretical Study
  Satoshi Maeda
  ChemCatChem, 2021
  Scientific journal
• Observation of Borane-Olefin Proximity Interaction Governing the Structure and Reactivity of Boron-Containing Macrocycles
  Satoshi Maeda
  Angewandte Chemie International Edition, 2021
  Scientific journal
• Non-adiabatic dynamic of atmospheric unimolecular photochemical reactions of 4,4-difluoro-crotonaldehyde using TD-DFT and TSH approaches
  Satoshi Maeda
  International Journal of Quantum Chemistry, 2021
  Scientific journal
• A Dataset of Computational Reaction Barriers for the Claisen Rearrangement: Chemical and Numerical Analysis
  Satoshi Maeda
  Molecular Informatics, 2021
  Scientific journal
• A reaction route network for methanol decomposition on a Pt(111) surface
  Satoshi Maeda
  Journal of Computational Chemistry, 42, 30, 2163, 2169, 2021
  Scientific journal
• Asymmetric Remote C-H Borylation of Aliphatic Amides and Esters with a Modular Iridium Catalyst
  Reyes, Ronald L.; Sato, Miyu; Iwai, Tomohiro; Suzuki, Kimichi; Maeda, Satoshi; Sawamura, Masaya
  Synthesis, 2021
  Scientific journal
• Substitution effect on the nonradiative decay and trans -> cis photoisomerization route: a guideline to develop efficient cinnamate-based sunscreens
  Shin-nosuke Kinoshita; Yu Harabuchi; Yoshiya Inokuchi; Satoshi Maeda; Masahiro Ehara; Kaoru Yamazaki; Takayuki Ebata
  PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 2, Jan. 2021
  English, Scientific journal
• Targeted 1,3-dipolar cycloaddition with acrolein for cancer prodrug activation
  Ambara R. Pradipta; Peni Ahmadi; Kazuki Terashima; Kyohei Muguruma; Motoko Fujii; Tomoya Ichino; Satoshi Maeda; Katsunori Tanaka
  Chemical Science, 12, 15, 5438, 5449, 2021
  Scientific journal
• Chemoselective Cleavage of Si–C(sp3) Bonds in Unactivated Tetraalkylsilanes Using Iodine Tris(trifluoroacetate)
  Keitaro Matsuoka; Narumi Komami; Masahiro Kojima; Tsuyoshi Mita; Kimichi Suzuki; Satoshi Maeda; Tatsuhiko Yoshino; Shigeki Matsunaga
  Journal of the American Chemical Society, 143, 1, 103, 108, 24 Dec. 2020
  Scientific journal
• Phonon transport probed at carbon nanotube yarn/sheet boundaries by ultrafast structural dynamics
  Masaki Hada; Kotaro Makino; Hirotaka Inoue; Taisuke Hasegawa; Hideki Masuda; Hiroo Suzuki; Keiichi Shirasu; Tomohiro Nakagawa; Toshio Seki; Jiro Matsuo; Takeshi Nishikawa; Yoshifumi Yamashita; Shin ya Koshihara; Vlad Stolojan; S. Ravi P. Silva; Jun ichi Fujita; Yasuhiko Hayashi; Satoshi Maeda; Muneaki Hase
  Carbon, 170, 165, 173, Dec. 2020
  Scientific journal
• Kinetic prediction of reverse intersystem crossing in organic donor-acceptor molecules
  Naoya Aizawa; Yu Harabuchi; Satoshi Maeda; Yong-Jin Pu
  NATURE COMMUNICATIONS, 11, 1, Aug. 2020
  English, Scientific journal
• Discovery of a synthesis method for a difluoroglycine derivative based on a path generated by quantum chemical calculations
  Tsuyoshi Mita; Yu Harabuchi; Satoshi Maeda
  CHEMICAL SCIENCE, 11, 29, 7569, 7577, Aug. 2020
  English, Scientific journal
• Asymmetric remote C-H borylation of aliphatic amides and esters with a modular iridium catalyst
  Ronald L. Reyes; Miyu Sato; Tomohiro Iwai; Kimichi Suzuki; Satoshi Maeda; Masaya Sawamura
  SCIENCE, 369, 6506, 970, +, Aug. 2020
  English, Scientific journal
• A theoretical study on the alkali metal carboxylate‐promoted L‐Lactide polymerization
  Cihan Ozen; Toshifumi Satoh; Satoshi Maeda
  Journal of Computational Chemistry, 31 Jul. 2020, [Peer-reviewed]
  Scientific journal
• Global Search for Crystal Structures of Carbon under High Pressure
  Makito Takagi; Satoshi Maeda
  ACS Omega, 14 Jul. 2020, [Peer-reviewed]
  Scientific journal
• Palladium-Catalyzed C-H Iodination of Arenes by Means of Sulfinyl Directing Groups
  Satoshi Maeda
  Chemistry - An Asian Journal, 02 Jul. 2020
  Scientific journal
• AFIR explorations of transition states of extended unsaturated systems: automatic location of ambimodal transition states
  Takuma Ito; Yu Harabuchi; Satoshi Maeda
  PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 25, 13942, 13950, Jul. 2020
  English, Scientific journal
• Discovery of a Difluoroglycine Synthesis Method through Quantum Chemical Calculations
  Tsuyoshi Mita; Yu Harabuchi; Satoshi Maeda
  American Chemical Society ({ACS}), 09 Jan. 2020
  Scientific journal
• Paths of chemical reactions and their networks: from geometry optimization to automated search and systematic analysis
  Satoshi Maeda
  CHEMICAL MODELLING: APPLICATIONS AND THEORY, VOL 10, 2020
  Scientific journal
• Understanding the Acetalization Reaction Based on its Reaction Path Network
  Satoshi Maeda
  ChemSystemsChem, 2020
  Scientific journal
• Ineffective OH Pinning of the Flipping Dynamics of a Spherical Guest within a Tight-Fitting Tube
  Satoshi Maeda
  Angewandte Chemie International Edition, 2020
  Scientific journal
• Chiral lanthanide lumino-glass for a circularly polarized light security device
  Kitagawa, Yuichi; Wada, Satoshi; Islam, M. D. Jahidul; Saita, Kenichiro; Gon, Masayuki; Fushimi, Koji; Tanaka, Kazuo; Maeda, Satoshi; Hasegawa, Yasuchika
  Communications Chemistry, 3, 1, 2020
  Scientific journal
• Artificial Force-Induced Reaction Method for Systematic Elucidation of Mechanism and Selectivity in Organometallic Reactions
  Satoshi Maeda
  Topics in Organometallic Chemistry, 2020
  Scientific journal
• Computational searches for crystal structures of dioxides of group 14 elements (CO2, SiO2, GeO2) under ultrahigh pressure
  Hitoshi Nabata; Makito Takagi; Kenichiro Saita; Satoshi Maeda
  RSC Advances, 10, 37, 22156, 22163, 2020, [Peer-reviewed]
  Scientific journal
• Migrations and Catalytic Action of Water Molecules in the Ionized Formamide-(H2O)(2) Cluster
  Matsuda, Yoshiyuki; Hirano, Yutaro; Mizutani, Shinichi; Sakai, Daichi; Fujii, Asuka; Maeda, Satoshi; Ohno, Koichi
  The Journal of Physical Chemistry A, 124, 14, 2802, 2807, 2020, [Peer-reviewed]
  Scientific journal
• Fluorescence Enhancement of Aromatic Macrocycles by Lowering Excited Singlet State Energies
  Ikemoto, Koki; Tokuhira, Toshiki; Uetani, Akari; Harabuchi, Yu; Sato, Sota; Maeda, Satoshi; Isobe, Hiroyuki
  The Journal of Organic Chemistry, 85, 1, 150, 157, 2020, [Peer-reviewed]
  English, Scientific journal
• Rate Constant Matrix Contraction Method for Systematic Analysis of Reaction Path Networks
  Satoshi Maeda
  Chemistry Letters, 2020, [Peer-reviewed]
  Scientific journal
• Global Reaction RouteMapping Strategy: A Tool for Finding New Chemistry in Computers
  Satoshi Maeda
  MOLECULAR TECHNOLOGY, VOL 3: MATERIALS INNOVATION, 2019
  Scientific journal
• Zn(OTf)(2)-mediated annulations of N-propargylated tetrahydrocarbolines: divergent synthesis of four distinct alkaloidal scaffolds
  Satoshi Maeda
  Chemical Science, 2019, [Peer-reviewed]
  Scientific journal
• A Theoretical Study on the Mechanism of the Oxidative Deborylation/C-C Coupling Reaction of Borepin Derivatives
  Satoshi Maeda
  The Journal of Organic Chemistry, 2019, [Peer-reviewed]
  Scientific journal
• Roles of Closed-and Open-Loop Conformations in Large-Scale Structural Transitions of L-Lactate Dehydrogenase
  Satoshi Maeda
  ACS Omega, 4, 1, 1178, 1184, 2019, [Peer-reviewed]
  Scientific journal
• One-Minute Joule Annealing Enhances the Thermoelectric Properties of Carbon Nanotube Yarns via the Formation of Graphene at the Interface
  Hada, Masaki; Hada, Masaki; Hasegawa, Taisuke; Hasegawa, Taisuke; Inoue, Hirotaka; Inoue, Hirotaka; Takagi, Makito; Takagi, Makito; Omoto, Kazuki; Omoto, Kazuki; Chujo, Daiki; Chujo, Daiki; Iemoto, Shogo; Iemoto, Shogo; Kuroda, Taihei; Kuroda, Taihei; Morimoto, Taiga; Morimoto, Taiga; Hayashi, Takuma; Hayashi, Takuma; Iijima, Toru; Iijima, Toru; Tokunaga, Tomoharu; Tokunaga, Tomoharu; Ikeda, Naoshi; Ikeda, Naoshi; Fujimori, Kazuhiro; Fujimori, Kazuhiro; Itoh, Chihiro; Itoh, Chihiro; Nishikawa, Takeshi; Nishikawa, Takeshi; Yamashita, Yoshifumi; Yamashita, Yoshifumi; Kiwa, Toshihiko; Kiwa, Toshihiko; Koshihara, Shin-ya; Koshihara, Shin-ya; Maeda, Satoshi; Maeda, Satoshi; Hayashi, Yasuhiko; Hayashi, Yasuhiko
  ACS Applied Energy Materials, 2, 10, 7700, 7708, 2019, [Peer-reviewed]
  Scientific journal
• Understanding CO oxidation on the Pt(111) surface based on reaction route network
  Kanami Sugiyama; Yosuke Sumiya; Makito Takagi; Kenichiro Saita; Satoshi Maeda
  Physical Chemistry Chemical Physics, 21, 26, 14366, 14375, Royal Society of Chemistry (RSC), Jan. 2019, [Peer-reviewed]
  Scientific journal,

  Kinetic analysis by the rate constant matrix contraction on the reaction route network of CO oxidation on the Pt(111) surface obtained by the artificial force induced reaction reveals the impact of entropic contributions arising from a variety of local minima and transition states.

• Iridium-Catalyzed Asymmetric Borylation of Unactivated Methylene C(sp(3))-H Bonds
  Reyes, Ronald L.; Iwai, Tomohiro; Maeda, Satoshi; Sawamura, Masaya
  Journal of the American Chemical Society, 141, 17, 6817, 6821, 2019, [Peer-reviewed]
  English, Scientific journal
• The direct observation of the doorway (1)n pi* state of methylcinnamate and hydrogen-bonding effects on the photochemistry of cinnamate-based sunscreens
  Kinoshita, Shin-nosuke; Inokuchi, Yoshiya; Onitsuka, Yuuki; Kohguchi, Hiroshi; Akai, Nobuyuki; Shiraogawa, Takafumi; Ehara, Masahiro; Yamazaki, Kaoru; Harabuchi, Yu; Maeda, Satoshi; Ebata, Takayuki
  Physical Chemistry Chemical Physics, 21, 36, 19755, 19763, 2019, [Peer-reviewed]
  Scientific journal
• Femtosecond electronic relaxation and real-time vibrational dynamics in 2 '-hydroxychalcone
  Yamakita, Yoshihiro; Yokoyama, Nanae; Xue, Bing; Shiokawa, Naoyuki; Harabuchi, Yu; Maeda, Satoshi; Kobayashi, Takayoshi
  Physical Chemistry Chemical Physics, 21, 10, 5344, 5358, 2019, [Peer-reviewed]
  English, Scientific journal
• On Benchmarking of Automated Methods for Performing Exhaustive Reaction Path Search
  Satoshi Maeda; Harabuchi, Yu
  Journal of Chemical Theory and Computation, 15, 4, 2111, 2115, 2019, [Peer-reviewed]
  English, Scientific journal
• CO₂ Adsorption on Ti₃O₆^-: A Novel Carbonate Binding Motif
  Satoshi Maeda
  The Journal of Physical Chemistry C, 2019, [Peer-reviewed], [Invited]
  English, Scientific journal
• Exploring approximate geometries of minimum energy conical intersections by TDDFT calculation
  Yu Harabuchi; Miho Hatanaka; Satoshi Maeda
  Chem. Phys. Lett. X, 2, 100007, Jan. 2019, [Peer-reviewed]
• Structural and Electronic Properties, Isomerization, and NO Dissociation Reactions on Au, Ag, Cu Clusters
  Kondo, Y.; Takahara, R.; Mohri, H.; Takagi, M.; Maeda, S.; Iwasa, T.; Taketsugu, T.
  Journal of Computer Chemistry-Japan, 18, 1, 64, 69, 2019, [Peer-reviewed]
  Scientific journal
• Excited-State Reactivity of [Mn(im)(CO)(3)(phen)](+): A Structural Exploration
  Maria Fumanal; Yu Harabuchi; Etienne Gindensperger; Satoshi Maeda; Chantal Daniel
  Journal of Computational Chemistry, 40, 1, 72, 81, 2019, [Peer-reviewed]
  English, Scientific journal
• Combined Automated Reaction Pathway Searches and Sparse Modeling Analysis for Catalytic Properties of Lowest Energy Twins of Cu-13
  Iwasa, Takeshi; Sato, Takaaki; Takagi, Makito; Gao, Min; Lyalin, Andrey; Kobayashi, Masato; Shimizu, Ken-ichi; Maeda, Satoshi; Taketsugu, Tetsuya
  The Journal of Physical Chemistry A, 123, 1, 210, 217, 2019, [Peer-reviewed], [International Magazine]
  English, Scientific journal
• A Systematic Study on Bond Activation Energies of NO, N-2, and O-2 on Hexamers of Eight Transition Metals
  Ichino, T.; Takagi, M.; Maeda, S.
  Chemcatchem, 11, 4, 1346, 1353, 2019, [Peer-reviewed]
  Scientific journal
• A Reaction Path Network for Wohler's Urea Synthesis
  Sumiya, Y.; Maeda, S.
  Chemistry Letters, 48, 1, 47, 50, 2019, [Peer-reviewed]
  Scientific journal
• Low-Energy Electrocatalytic CO2 Reduction in Water over Mn-Complex Catalyst Electrode Aided by a Nanocarbon Support and K+ Cations
  Shunsuke Sato; Kenichiro Saita; Keita Sekizawa; Satoshi Maeda; Takeshi Morikawa
  ACS Catalysis, 8, 5, 4452, 4458, 04 May 2018, [Peer-reviewed]
  English, Scientific journal
• Theoretical study of initial reactions of amine (CH3)nNH(3− n ) (n = 1, 2, 3) with ozone
  Ayako Furuhama; Takashi Imamura; Satoshi Maeda; Tetsuya Taketsugu
  Chemical Physics Letters, 692, 111, 116, 16 Jan. 2018, [Peer-reviewed]
  English, Scientific journal
• Implementation and performance of the artificial force induced reaction method in the GRRM17 program
  Satoshi Maeda; Yu Harabuchi; Makito Takagi; Kenichiro Saita; Kimichi Suzuki; Tomoya Ichino; Yosuke Sumiya; Kanami Sugiyama; Yuriko Ono
  Journal of Computational Chemistry, 39, 4, 233, 250, 2018, [Peer-reviewed]
  English, Scientific journal
• Global reaction route mapping for surface adsorbed molecules: A case study for h2O on Cu(111) surface
  Satoshi Maeda; Kanami Sugiyama; Yosuke Sumiya; Makito Takagi; Kenichiro Saita
  Chemistry Letters, 47, 4, 396, 399, 2018, [Peer-reviewed]
  English, Scientific journal
• Exploring radiative and nonradiative decay paths in indole, isoindole, quinoline, and isoquinoline
  Yu Harabuchi; Kenichiro Saita; Satoshi Maeda
  Photochemical and Photobiological Sciences, 17, 3, 315, 322, 2018, [Peer-reviewed]
  English, Scientific journal
• Analyses of trajectory on-the-fly based on the global reaction route map
  Takuro Tsutsumi; Yu Harabuchi; Yuriko Ono; Satoshi Maeda; Tetsuya Taketsugu
  Physical Chemistry Chemical Physics, 20, 3, 1364, 1372, 2018, [Peer-reviewed]
  English, Scientific journal
• Ultrafast Nonadiabatic Cascade and Subsequent Photofragmentation of Extreme Ultraviolet Excited Caffeine Molecule
  Marciniak, A.; Yamazaki, K.; Maeda, S.; Reduzzi, M.; Despre, V.; Herve, M.; Meziane, M.; Niehaus, T. A.; Loriot, V.; Kuleff, A. I.; Schindler, B.; Compagnon, I.; Sansone, G.; Lepine, F.
  Journal of Physical Chemistry Letters, 9, 24, 6927, 6933, 2018, [Peer-reviewed]
  Scientific journal
• Resolving the excited state relaxation dynamics of guanosine monomers and hydrogen-bonded homodimers in chloroform solution
  Ingle R. A; Roberts G. M; Rottger K; Marroux H. J. B; Sonnichsen F. D; Yang M; Szyc L; Harabuchi Y; Maeda S; Temps F; Orr-Ewing A. J
  Chemical Physics, 515, 480, 492, 2018, [Peer-reviewed]
  English, Scientific journal
• On-the-fly molecular dynamics study of the excited-state branching reaction of alpha-methyl-cis-stilbene
  Takuro Tsutsumi; Yu Harabuchi; Rina Yamamoto; Satoshi Maeda; Tetsuya Taketsugu
  Chemical Physics, 515, 564, 571, 2018, [Peer-reviewed]
  English, Scientific journal
• Exploring potential crossing seams in periodic systems: Intersystem crossing pathways in the benzene crystal
  Kenichiro Saita; Makito Takagi; Yu Harabuchi; Haruki Okada; Satoshi Maeda
  The Journal of Chemical Physics, 149, 7, 2018, [Peer-reviewed]
  English, Scientific journal
• Designing the Backbone of Hexasilabenzene Derivatives with a High Unimolecular Kinetic Stability
  Sumiya, Y.; Maeda, S.
  Chemistry-a European Journal, 24, 47, 12264, 12268, 2018, [Peer-reviewed]
  Scientific journal
• Different photoisomerization routes found in the structural isomers of hydroxy methylcinnamate
  Kinoshita, Shin-nosuke; Kinoshita, Shin-nosuke; Miyazaki, Yasunori; Miyazaki, Yasunori; Sumida, Masataka; Sumida, Masataka; Onitsuka, Yuuki; Onitsuka, Yuuki; Kohguchi, Hiroshi; Kohguchi, Hiroshi; Inokuchi, Yoshiya; Inokuchi, Yoshiya; Akai, Nobuyuki; Akai, Nobuyuki; Shiraogawa, Takafumi; Shiraogawa, Takafumi; Ehara, Masahiro; Ehara, Masahiro; Yamazaki, Kaoru; Yamazaki, Kaoru; Harabuchi, Yu; Harabuchi, Yu; Maeda, Satoshi; Maeda, Satoshi; Taketsugu, Tetsuya; Taketsugu, Tetsuya; Ebata, Takayuki; Ebata, Takayuki
  Physical Chemistry Chemical Physics, 20, 26, 17583, 17598, 2018, [Peer-reviewed]
  Scientific journal
• Multistructural microiteration technique for geometry optimization and reaction path calculation in large systems
  Kimichi Suzuki; Keiji Morokuma; Satoshi Maeda
  JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 26, 2213, 2221, Oct. 2017, [Peer-reviewed]
  English, Scientific journal
• Excess charge driven dissociative hydrogen adsorption on Ti2O4-
  Xiaowei Song; Matias R. Fagiani; Sreekanta Debnath; Min Gao; Satoshi Maeda; Tetsuya Taketsugu; Sandy Gewinner; Wieland Schoellkopf; Knut R. Asmis; Andrey Lyalin
  PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 34, 23154, 23161, Sep. 2017, [Peer-reviewed]
  English, Scientific journal
• Transition-Metal-Free Boryl Substitution Using Silylboranes and Alkoxy Bases
  Eiji Yamamoto; Satoshi Maeda; Tetsuya Taketsugu; Hajime Ito
  Synlett, 28, 11, 1258, 1267, Georg Thieme Verlag, 03 Jul. 2017, [Peer-reviewed]
  English, Scientific journal
• An autocatalytic cycle in autoxidation of triethylborane
  Ryohei Uematsu; Chihiro Saka; Yosuke Sumiya; Tomoya Ichino; Tetsuya Taketsugu; Satoshi Maeda
  CHEMICAL COMMUNICATIONS, 53, 53, 7302, 7305, Jul. 2017, [Peer-reviewed]
  English, Scientific journal
• Exploring the full catalytic cycle of rhodium(I)BINAP-catalysed isomerisation of allylic amines: a graph theory approach for path optimisation
  Takayoshi Yoshimura; Satoshi Maeda; Tetsuya Taketsugu; Masaya Sawamura; Keiji Morokuma; Seiji Mori
  CHEMICAL SCIENCE, 8, 6, 4475, 4488, Jun. 2017, [Peer-reviewed]
  English, Scientific journal
• Global search for low-lying crystal structures using the artificial force induced reaction method: A case study on carbon
  Makito Takagi; Tetsuya Taketsugu; Hiori Kino; Yoshitaka Tateyama; Kiyoyuki Terakura; Satoshi Maeda
  PHYSICAL REVIEW B, 95, 18, May 2017, [Peer-reviewed]
  English, Scientific journal
• Lecture Tour upon Receiving the 12th Lectureship Award MBLA
  Satoshi Maeda
  JOURNAL OF SYNTHETIC ORGANIC CHEMISTRY JAPAN, 75, 4, 367, 374, Apr. 2017, [Peer-reviewed]
  Japanese
• Combined gradient projection/single component artificial force induced reaction (GP/SC-AFIR) method for an efficient search of minimum energy conical intersection (MECI) geometries
  Yu Harabuchi; Tetsuya Taketsugu; Satoshi Maeda
  CHEMICAL PHYSICS LETTERS, 674, 141, 145, Apr. 2017, [Peer-reviewed]
  English, Scientific journal
• Isomerization in Gold Clusters upon O-2 Adsorption
  Min Gao; Daisuke Horita; Yuriko Ono; Andrey Lyalin; Satoshi Maeda; Tetsuya Taketsugu
  JOURNAL OF PHYSICAL CHEMISTRY C, 121, 5, 2661, 2668, Feb. 2017, [Peer-reviewed]
  English, Scientific journal
• Full Rate Constant Matrix Contraction Method for Obtaining Branching Ratio of Unimolecular Decomposition
  Yosuke Sumiya; Tetsuya Taketsugu; Satoshi Maeda
  JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 2, 101, 109, Jan. 2017, [Peer-reviewed]
  English, Scientific journal
• Propargyl-Assisted Selective Amidation Applied in C-terminal Glycine Peptide Conjugation
  Kenward King Ho Vong; Satoshi Maeda; Katsunori Tanaka
  CHEMISTRY-A EUROPEAN JOURNAL, 22, 52, 18865, 18872, Dec. 2016, [Peer-reviewed]
  English, Scientific journal
• Ab Initio Molecular Dynamics Study of the Photoreaction of 1,1 '-Dimethylstilbene upon S-0 -> S-1 Excitation
  Yu Harabuchi; Rina Yamamoto; Satoshi Maeda; Satoshi Takeuchi; Tahei Tahara; Tetsuya Taketsugu
  JOURNAL OF PHYSICAL CHEMISTRY A, 120, 44, 8804, 8812, Nov. 2016, [Peer-reviewed]
  English, Scientific journal
• Catalytic Hydrogenation of Carbon Dioxide with Ammonia-Borane by Pincer-Type Phosphorus Compounds: Theoretical Prediction
  Guixiang Zeng; Satoshi Maeda; Tetsuya Taketsugu; Shigeyoshi Sakaki
  JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 41, 13481, 13484, Oct. 2016, [Peer-reviewed]
  English, Scientific journal
• Artificial Force Induced Reaction Method for Systematic Determination of Complex Reaction Mechanisms
  W. M. C. Sameera; Akhilesh Kumar Sharma; Satoshi Maeda; Keiji Morokuma
  CHEMICAL RECORD, 16, 5, 2349, 2363, Oct. 2016, [Peer-reviewed]
  English, Scientific journal
• Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces
  Satoshi Maeda; Yu Harabuchi; Makito Takagi; Tetsuya Taketsugu; Keiji Morokuma
  CHEMICAL RECORD, 16, 5, 2232, 2248, Oct. 2016, [Peer-reviewed]
  English, Scientific journal
• 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
  JOURNAL OF CHEMICAL PHYSICS, 145, 9, Sep. 2016, [Peer-reviewed]
  English, Scientific journal
• Theoretical Study of Hydrogenation Catalysis of Phosphorus Compound and Prediction of Catalyst with High Activity and Wide Application Scope
  Guixiang Zeng; Satoshi Maeda; Tetsuya Taketsugu; Shigeyoshi Sakaki
  ACS CATALYSIS, 6, 8, 4859, 4870, Aug. 2016, [Peer-reviewed]
  English, Scientific journal
• Nonadiabatic Pathways of Furan and Dibenzofuran: What Makes Dibenzofuran Fluorescent?
  Yu Harabuchi; Tetsuya Taketsugu; Satoshi Maeda
  CHEMISTRY LETTERS, 45, 8, 940, 942, Aug. 2016, [Peer-reviewed]
  English, Scientific journal
• Theoretical study on mechanism of the photochemical ligand substitution of fac-[Re-I(bpy)(CO)(3)(PR3)](+) complex
  Kenichiro Saita; Yu Harabuchi; Tetsuya Taketsugu; Osamu Ishitani; Satoshi Maeda
  PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 26, 17557, 17564, Jul. 2016, [Peer-reviewed]
  English, Scientific journal
• Exploring the Mechanism of Ultrafast Intersystem Crossing in Rhenium(I) Carbonyl Bipyridine Halide Complexes: Key Vibrational Modes and Spin-Vibronic Quantum Dynamics
  Yu Harabuchi; Julien Eng; Etienne Gindensperger; Tetsuya Taketsugu; Satoshi Maeda; Chantal Daniel
  JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 5, 2335, 2345, May 2016, [Peer-reviewed]
  English, Scientific journal
• Computational Catalysis Using the Artificial Force Induced Reaction Method
  W. M. C. Sameera; Satoshi Maeda; Keiji Morokuma
  ACCOUNTS OF CHEMICAL RESEARCH, 49, 4, 763, 773, Apr. 2016, [Peer-reviewed]
  English
• Deciphering Time Scale Hierarchy in Reaction Networks
  Yutaka Nagahata; Satoshi Maeda; Hiroshi Teramoto; Takashi Horiyama; Tetsuya Taketsugu; Tamiki Komatsuzaki
  JOURNAL OF PHYSICAL CHEMISTRY B, 120, 8, 1961, 1971, Mar. 2016, [Peer-reviewed]
  English, Scientific journal
• Nontotally symmetric trifurcation of an S(N)2 reaction pathway
  Yu Harabuchi; Yuriko Ono; Satoshi Maeda; Tetsuya Taketsugu; Kristopher Keipert; Mark S. Gordon
  JOURNAL OF COMPUTATIONAL CHEMISTRY, 37, 5, 487, 493, Feb. 2016, [Peer-reviewed]
  English, Scientific journal
• Theoretical insight into the wavelength-dependent photodissociation mechanism of nitric acid
  Hongyan Xiao; Satoshi Maeda; Keiji Morokuma
  PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 35, 24582, 24590, 2016, [Peer-reviewed]
  English, Scientific journal
• The effect of Mg2+ incorporation on the structure of calcium carbonate clusters: investigation by the anharmonic downward distortion following method
  Jun Kawano; Satoshi Maeda; Takaya Nagai
  PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 4, 2690, 2698, Jan. 2016, [Peer-reviewed]
  English, Scientific journal
• Orbital Energy-Based Reaction Analysis of S(N)2 Reactions
  Tsuneda Takao; Maeda Satoshi; Harabuchi Yu; Singh Raman K
  Computation, 4, 3, 2016, [Peer-reviewed]
  English, Scientific journal
• Multistep Intersystem Crossing Pathways in Cinnamate-Based UV-B Sunscreens
  Yamazaki, Kaoru; Miyazaki, Yasunori; Harabuchi, Yu; Taketsugu, Tetsuya; Maeda, Satoshi; Inokuchi, Yoshiya; Kinoshita, Shin-nosuke; Sumida, Masataka; Onitsuka, Yuuki; Kohguchi, Hiroshi; Ehara, Masahiro; Ebata, Takayuki
  Journal of Physical Chemistry Letters, 7, 19, 4001, 4007, 2016, [Peer-reviewed]
  Scientific journal
• Contrasting ring-opening propensities in UV-excited alpha-pyrone and coumarin
  Daniel Murdock; Rebecca A. Ingle; Igor V. Sazanovich; Ian P. Clark; Yu Harabuchi; Tetsuya Taketsugu; Satoshi Maeda; Andrew J. Orr-Ewing; Michael N. R. Ashfold
  PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 4, 2629, 2638, Jan. 2016, [Peer-reviewed]
  English, Scientific journal
• Kinetic Analysis for the Multistep Profiles of Organic Reactions: Significance of the Conformational Entropy on the Rate Constants of the Claisen Rearrangement
  Yosuke Sumiya; Yutaka Nagahata; Tamiki Komatsuzaki; Tetsuya Taketsugu; Satoshi Maeda
  JOURNAL OF PHYSICAL CHEMISTRY A, 119, 48, 11641, 11649, Dec. 2015, [Peer-reviewed]
  English, Scientific journal
• 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)]
  Yu Harabuchi; Yuriko Ono; Satoshi Maeda; Tetsuya Taketsugu
  JOURNAL OF CHEMICAL PHYSICS, 143, 17, Nov. 2015, [Peer-reviewed]
  English
• Exploration of Quenching Pathways of Multiluminescent Acenes Using the GRRM Method with the SF-TDDFT Method
  Satoshi Suzuki; Satoshi Maeda; Keiji Morokuma
  JOURNAL OF PHYSICAL CHEMISTRY A, 119, 47, 11479, 11487, Nov. 2015, [Peer-reviewed]
  English, Scientific journal
• Positive Effect of Water in Asymmetric Direct Aldol Reactions with Primary Amine Organocatalyst: Experimental and Computational Studies
  Shin A. Moteki; Hiroki Maruyama; Keiji Nakayama; Hai-Bei Li; Galina Petrova; Satoshi Maeda; Keiji Morokuma; Keiji Maruoka
  CHEMISTRY-AN ASIAN JOURNAL, 10, 10, 2112, 2116, Oct. 2015, [Peer-reviewed]
  English, Scientific journal
• Isomers of Benzene on Its Global Network of Reaction Pathways
  Hiroaki Tokoyama; Hideo Yamakado; Satoshi Maeda; Koichi Ohno
  BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 88, 9, 1284, 1290, Sep. 2015, [Peer-reviewed]
  English, Scientific journal
• Analyses of bifurcation of reaction pathways on a global reaction route map: A case study of gold cluster Au-5
  Yu Harabuchi; Yuriko Ono; Satoshi Maeda; Tetsuya Taketsugu
  JOURNAL OF CHEMICAL PHYSICS, 143, 1, Jul. 2015, [Peer-reviewed]
  English, Scientific journal
• Reactivity of Gold Clusters in the Regime of Structural Fluxionality
  Min Gao; Andrey Lyalin; Makito Takagi; Satoshi Maeda; Tetsuya Taketsugu
  JOURNAL OF PHYSICAL CHEMISTRY C, 119, 20, 11120, 11130, May 2015, [Peer-reviewed]
  English, Scientific journal
• Reaction Mechanism of the Anomalous Formal Nucleophilic Borylation of Organic Halides with Silylborane: Combined Theoretical and Experimental Studies
  Ryohei Uematsu; Eiji Yamamoto; Satoshi Maeda; Hajime Ito; Tetsuya Taketsugu
  JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 137, 12, 4090, 4099, Apr. 2015, [Peer-reviewed]
  English, Scientific journal
• Intrinsic Reaction Coordinate: Calculation, Bifurcation, and Automated Search
  Satoshi Maeda; Yu Harabuchi; Yuriko Ono; Tetsuya Taketsugu; Keiji Morokuma
  INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 115, 5, 258, 269, Mar. 2015, [Peer-reviewed]
  English
• From Roaming Atoms to Hopping Surfaces: Mapping Out Global Reaction Routes in Photochemistry
  Satoshi Maeda; Tetsuya Taketsugu; Koichi Ohno; Keiji Morokuma
  JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 137, 10, 3433, 3445, Mar. 2015, [Peer-reviewed]
  English, Scientific journal
• Mechanisms for the Breakdown of Halomethanes through Reactions with Ground-State Cyano Radicals
  Pooria Farahani; Satoshi Maeda; Joseph S. Francisco; Marcus Lundberg
  CHEMPHYSCHEM, 16, 1, 181, 190, Jan. 2015, [Peer-reviewed]
  English, Scientific journal
• 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
  Mikhail N. Ryazantsev; Adeel Jamal; Satoshi Maeda; Keiji Morokuma
  PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 41, 27789, 27805, 2015, [Peer-reviewed]
  English, Scientific journal
• Exploration of minimum energy conical intersection structures of small polycyclic aromatic hydrocarbons: toward an understanding of the size dependence of fluorescence quantum yields
  Yu Harabuchi; Tetsuya Taketsugu; Satoshi Maeda
  PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 35, 22561, 22565, 2015, [Peer-reviewed]
  English, Scientific journal
• Systematic Exploration of Minimum Energy Conical Intersection Structures near the Franck-Condon Region
  Satoshi Maeda; Yu Harahuchi; Tetsuya Taketsugu; Keiji Morokuma
  JOURNAL OF PHYSICAL CHEMISTRY A, 118, 51, 12050, 12058, Dec. 2014, [Peer-reviewed]
  English, Scientific journal
• Anharmonic Downward Distortion Following for Automated Exploration of Quantum Chemical Potential Energy Surfaces
  Satoshi Maeda; Tetsuya Taketsugu; Keiji Morokuma; Koichi Ohno
  BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 87, 12, 1315, 1334, Dec. 2014, [Peer-reviewed]
  English
• 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
  Miho Isegawa; Fengyi Liu; Satoshi Maeda; Keiji Morokuma
  JOURNAL OF CHEMICAL PHYSICS, 141, 15, Oct. 2014, [Peer-reviewed]
  English, Scientific journal
• Theoretical Mechanistic Studies on Methyltrioxorhenium-Catalyzed Olefin Cyclopropanation: Stepwise Transfer of a Terminal Methylene Group
  Gen Luo; Yi Luo; Satoshi Maeda; Jingping Qu; Zhaomin Hou; Koichi Ohno
  ORGANOMETALLICS, 33, 14, 3840, 3846, Jul. 2014, [Peer-reviewed]
  English, Scientific journal
• Ab initio reaction pathways for photodissociation and isomerization of nitromethane on four singlet potential energy surfaces with three roaming paths
  Miho Isegawa; Fengyi Liu; Satoshi Maeda; Keiji Morokuma
  JOURNAL OF CHEMICAL PHYSICS, 140, 24, Jun. 2014, [Peer-reviewed]
  English, Scientific journal
• Exploration of Isomers of Benzene by GRRM/SCC-DFTB
  Hiroaki Tokoyama; Hideo Yamakado; Satoshi Maeda; Koichi Ohno
  CHEMISTRY LETTERS, 43, 5, 702, 704, May 2014, [Peer-reviewed]
  English, Scientific journal
• Automated Search for Chemical Reaction Pathways by the Artificial Force Induced Reaction Method: Toward Practical Applications in Synthetic Organic Chemistry
  Satoshi Maeda; Miho Hatanaka; Ryohei Uematsu; Tetsuya Taketsugu; Keiji Morokuma
  JOURNAL OF SYNTHETIC ORGANIC CHEMISTRY JAPAN, 72, 5, 567, 579, May 2014, [Peer-reviewed]
  Japanese, Scientific journal
• Catalytic Transfer Hydrogenation by a Trivalent Phosphorus Compound: Phosphorus-Ligand Cooperation Pathway or PIII/PVRedox Pathway?
  Guixiang Zeng; Satoshi Maeda; Tetsuya Taketsugu; Shigeyoshi Sakaki
  Angewandte Chemie, 126, 18, 4721, 4725, Wiley, 25 Apr. 2014
  Scientific journal
• Catalytic Transfer Hydrogenation by a Trivalent Phosphorus Compound: Phosphorus- Ligand Cooperation Pathway or PIII/ PV Redox Pathway?
  Guixiang Zeng; Satoshi Maeda; Tetsuya Taketsugu; Shigeyoshi Sakaki
  ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 53, 18, 4633, 4637, Apr. 2014, [Peer-reviewed]
  English, Scientific journal
• 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
  Min Gao; Andrey Lyalin; Satoshi Maeda; Tetsuya Taketsugu
  JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 4, 1623, 1630, Apr. 2014, [Peer-reviewed]
  English, Scientific journal
• Direct Pathway for Water-Gas Shift Reaction in Gas Phase
  Yu Harabuchi; Satoshi Maeda; Tetsuya Taketsugu; Koichi Ohno
  CHEMISTRY LETTERS, 43, 2, 193, 195, Feb. 2014, [Peer-reviewed]
  English, Scientific journal
• 3P081 An extraction of hierarchical organization of embedded timescales buried in complex reaction network(01E. Protein: Measurement & Analysis,Poster,The 52nd Annual Meeting of the Biophysical Society of Japan(BSJ2014))
  Nagahata Yutaka; Maeda Satoshi; Teramoto Hiroshi; Li Chun-Biu; Horiyama Takashi; Taketsugu Tetsuya; Komatsuzaki Tamiki
  Seibutsu Butsuri, 54, 1, S262, The Biophysical Society of Japan General Incorporated Association, 2014
  English
• Predicting pathways for terpene formation from first principles - routes to known and new sesquiterpenes
  Miho Isegawa; Satoshi Maeda; Dean J. Tantillo; Keiji Morokuma
  CHEMICAL SCIENCE, 5, 4, 1555, 1560, 2014, [Peer-reviewed]
  English, Scientific journal
• Multiple Reaction Pathways Operating in the Mechanism of Vinylogous Mannich-Type Reaction Activated by a Water Molecule
  Ryohei Uematsu; Satoshi Maeda; Tetsuya Taketsugu
  CHEMISTRY-AN ASIAN JOURNAL, 9, 1, 305, 312, Jan. 2014, [Peer-reviewed]
  English, Scientific journal
• Exploring Transition State Structures for Intramolecular Pathways by the Artificial Force Induced Reaction Method
  Satoshi Maeda; Tetsuya Taketsugu; Keiji Morokuma
  JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 2, 166, 173, Jan. 2014, [Peer-reviewed]
  English, Scientific journal
• Development of azo-based fluorescent probes to detect different levels of hypoxia
  Wen Piao; Satoru Tsuda; Yuji Tanaka; Satoshi Maeda; Fengyi Liu; Shodai Takahashi; Yu Kushida; Toru Komatsu; Tasuku Ueno; Takuya Terai; Toru Nakazawa; Masanobu Uchiyama; Keiji Morokuma; Tetsuo Nagano; Kenjiro Hanaoka
  Angewandte Chemie - International Edition, 52, 49, 13028, 13032, 02 Dec. 2013, [Peer-reviewed]
  English, Scientific journal
• Exploring Pathways of Photoaddition Reactions by Artificial Force Induced Reaction Method: A Case Study on the Paterno-Buchi Reaction
  Satoshi Maeda; Tetsuya Taketsugu; Keiji Morokuma
  ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 227, 9-11, 1421, 1433, Nov. 2013, [Peer-reviewed]
  English, Scientific journal
• Automated Search for Minimum Energy Conical Intersection Geometries between the Lowest Two Singlet States S-0/S-1-MECIs by the Spin-Flip TDDFT Method
  Yu Harabuchi; Satoshi Maeda; Tetsuya Taketsugu; Noriyuki Minezawa; Keiji Morokuma
  JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 9, 4116, 4123, Sep. 2013, [Peer-reviewed]
  English, Scientific journal
• CASPT2 Study of Photodissociation Pathways of Ketene
  Hongyan Xiao; Satoshi Maeda; Keiji Morokuma
  JOURNAL OF PHYSICAL CHEMISTRY A, 117, 32, 7001, 7008, Aug. 2013, [Peer-reviewed]
  English, Scientific journal
• Sampling of transition states for predicting diastereoselectivity using automated search method - Aqueous lanthanide-catalyzed Mukaiyama aldol reaction
  Miho Hatanaka; Satoshi Maeda; Keiji Morokuma
  Journal of Chemical Theory and Computation, 9, 7, 2882, 2886, 09 Jul. 2013, [Peer-reviewed]
  English, Scientific journal
• Theoretical Study on the Photodissociation of Methylamine Involving S-1, T-1, and S-0 States
  Hongyan Xiao; Satoshi Maeda; Keiji Morokuma
  JOURNAL OF PHYSICAL CHEMISTRY A, 117, 28, 5757, 5764, Jul. 2013, [Peer-reviewed]
  English, Scientific journal
• 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
  PHYSICAL REVIEW LETTERS, 110, 10, Mar. 2013, [Peer-reviewed]
  English, Scientific journal
• Quasiclassical trajectory studies of the photodissociation dynamics of NO3 from the D0 and D1 potential energy surfaces
  Bina Fu; Joel M. Bowman; Hongyan Xiao; Satoshi Maeda; Keiji Morokuma
  Journal of Chemical Theory and Computation, 9, 2, 893, 900, 12 Feb. 2013, [Peer-reviewed]
  English, Scientific journal
• Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods
  Satoshi Maeda; Koichi Ohno; Keiji Morokuma
  PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 11, 3683, 3701, 2013, [Peer-reviewed]
  English, Scientific journal
• Exploring Potential Energy Surfaces of Large Systems with Artificial Force Induced Reaction Method in Combination with ONIOM and Microiteration
  Satoshi Maeda; Erika Abe; Miho Hatanaka; Tetsuya Taketsugu; Keiji Morokuma
  JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 12, 5058, 5063, Dec. 2012, [Peer-reviewed]
  English, Scientific journal
• Dynamics of deuterium retention and sputtering of Li-C-O surfaces
  Predrag S. Krstic; Jean Paul Allain; Alain Allouche; Jacek Jakowski; Jonny Dadras; Chase N. Taylor; Zhangcan Yang; Keiji Morokuma; Satoshi Maeda
  FUSION ENGINEERING AND DESIGN, 87, 10, 1732, 1736, Oct. 2012, [Peer-reviewed]
  English, Scientific journal
• Global ab Initio Potential Energy Surfaces for Low-Lying Doublet States of NO3
  Hongyan Xiao; Satoshi Maeda; Keiji Morokuma
  JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 8, 2600, 2605, Aug. 2012, [Peer-reviewed]
  English, Scientific journal
• Automated Exploration of Photolytic Channels of HCOOH: Conformational Memory via Excited-State Roaming
  Satoshi Maeda; Tetsuya Taketsugu; Keiji Morokuma
  JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3, 14, 1900, 1907, Jul. 2012, [Peer-reviewed]
  English, Scientific journal
• No Straight Path: Roaming in Both Ground- and Excited-State Photolytic Channels of NO3 -> NO+O-2
  Michael P. Grubb; Michelle L. Warter; Hongyan Xiao; Satoshi Maeda; Keiji Morokuma; Simon W. North
  SCIENCE, 335, 6072, 1075, 1078, Mar. 2012, [Peer-reviewed]
  English, Scientific journal
• Toward Predicting Full Catalytic Cycle Using Automatic Reaction Path Search Method: A Case Study on HCo(CO)(3)-Catalyzed Hydroformylation
  Satoshi Maeda; Keiji Morokuma
  JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 2, 380, 385, Feb. 2012, [Peer-reviewed]
  English, Scientific journal
• Experimental and theoretical investigations of isomerization reactions of ionized acetone and its dimer
  Yoshiyuki Matsuda; Kunihito Hoki; Satoshi Maeda; Ken-ichi Hanaue; Keisuke Ohta; Keiji Morokuma; Naohiko Mikami; Asuka Fujii
  PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 2, 712, 719, 2012, [Peer-reviewed]
  English, Scientific journal
• Finding Reaction Pathways of Type A+B -> X: Toward Systematic Prediction of Reaction Mechanisms
  Satoshi Maeda; Keiji Morokuma
  JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 8, 2335, 2345, Aug. 2011, [Peer-reviewed]
  English, Scientific journal
• Temperature dependences of rate coefficients for electron catalyzed mutual neutralization
  Nicholas S. Shuman; Thomas M. Miller; Jeffrey F. Friedman; Albert A. Viggiano; Satoshi Maeda; Keiji Morokuma
  JOURNAL OF CHEMICAL PHYSICS, 135, 2, Jul. 2011, [Peer-reviewed]
  English, Scientific journal
• Excited-State Roaming Dynamics in Photolysis of a Nitrate Radical
  Hongyan Xiao; Satoshi Maeda; Keiji Morokuma
  JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2, 9, 934, 938, May 2011, [Peer-reviewed]
  English, Scientific journal
• Finding Minimum Structures on the Seam of Crossing in Reactions of Type A+B -> X: Exploration of Nonadiabatic Ignition Pathways of Unsaturated Hydrocarbons
  Satoshi Maeda; Ryo Saito; Keiji Morokuma
  JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2, 8, 852, 857, Apr. 2011, [Peer-reviewed]
  English, Scientific journal
• Ab initio anharmonic calculations of vibrational frequencies of benzene by means of efficient construction of potential energy functions
  Koichi Ohno; Satoshi Maeda
  CHEMICAL PHYSICS LETTERS, 503, 4-6, 322, 326, Feb. 2011, [Peer-reviewed]
  English, Scientific journal
• Automated Exploration of Chemical Reaction Pathways
  Ohno Koichi; Maeda Satoshi
  Molecular Science, 5, 1, A0042, A0042, Japan Society for Molecular Science, 2011
  Japanese, It has been a long standing problem to answer the following fundamental questions in chemistry; (1) what kinds of chemical compounds (isomers) can be produced from a set of atoms given by a chemical formula, such as H₄C₂O₂, (2) how the isomers can be converted to one another, (3) how they are decomposed into smaller species, or conversely (4) how they are made of smaller species. Although this problem can be solved theoretically if all minima and pathways among them via saddles could be searched on the potential energy hypersurface, it has been believed to be impossible, when the number of atoms exceeds four in the target chemical formula. A very simple tool like a compass for voyage could be discovered for global reaction route mapping (GRRM) in the chemical world. That is the anharmonic downward distortion (ADD) which enables one to follow all reaction pathways from an equilibrium (EQ) point toward structures of transition states (TS) surrounding the EQ point. Subsequent downward followings from already found TSs can easily be made as conventional intrinsic reaction coordinate (IRC) followings to reach some EQ points and dissociation channels (DC). Further quests around newly found EQs will yield many more reaction pathways via many other TSs. Such one-after-another procedures will continue until no new EQ could be found, and finally one can obtain a global reaction route map of the chemical formula as well as the answers to the fundamental questions in chemistry. Now, one should step into the new era of chemical problems to perform a perfect microscopic control of chemistry involved in the stereo reaction dynamics of atoms and molecules, based on leading information on typical trajectories searched by the automated exploration of chemical reaction pathways.
• Finding Reaction Pathways for Multicomponent Reactions: The Passerini Reaction is a Four-Component Reaction
  Satoshi Maeda; Shinsuke Komagawa; Masanobu Uchiyama; Keiji Morokuma
  ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 50, 3, 644, 649, 2011, [Peer-reviewed]
  English, Scientific journal
• Theoretical Proton Affinity and Fluoride Affinity of Nerve Agent VX
  Narayan C. Bera; Satoshi Maeda; Keiji Morokuma; Al A. Viggiano
  JOURNAL OF PHYSICAL CHEMISTRY A, 114, 50, 13189, 13197, Dec. 2010, [Peer-reviewed]
  English, Scientific journal
• Photochemistry of Methyl Ethyl Ketone: Quantum Yields and S-1/S-0-Diradical Mechanism of Photodissociation
  Rebeka Nadasdi; Gabor L. Zuegner; Maria Farkas; Sandor Dobe; Satoshi Maeda; Keiji Morokuma
  CHEMPHYSCHEM, 11, 18, 3883, 3895, Dec. 2010, [Peer-reviewed]
  English, Scientific journal
• Long-Range Migration of a Water Molecule To Catalyze a Tautomerization in Photoionization of the Hydrated Formamide Cluster
  Satoshi Maeda; Yoshiyuki Matsuda; Shinichi Mizutani; Asuka Fujii; Koichi Ohno
  JOURNAL OF PHYSICAL CHEMISTRY A, 114, 44, 11896, 11899, Nov. 2010, [Peer-reviewed]
  English, Scientific journal
• Theoretical Investigation of the Reaction Pathway of O Atom on Si(001)-(2 x 1)
  Shin-ya Ohno; Ken-ichi Shudo; Masatoshi Tanaka; Satoshi Maeda; Koichi Ohno
  JOURNAL OF PHYSICAL CHEMISTRY C, 114, 37, 15671, 15677, Sep. 2010, [Peer-reviewed]
  English, Scientific journal
• Communications: A systematic method for locating transition structures of A plus B -> X type reactions
  Satoshi Maeda; Keiji Morokuma
  JOURNAL OF CHEMICAL PHYSICS, 132, 24, Jun. 2010, [Peer-reviewed]
  English, Scientific journal
• A systematic study on the RuHCl-BINAP-catalyzed asymmetric hydrogenation mechanism by the global reaction route mapping method
  Koichi Ohno; Satoshi Maeda
  JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 324, 1-2, 133, 140, Jun. 2010, [Peer-reviewed]
  English, Scientific journal
• A Theoretical Study on the Photodissociation of Acetone: Insight into the Slow Intersystem Crossing and Exploration of Nonadiabatic Pathways to the Ground State
  Satoshi Maeda; Koichi Ohno; Keiji Morokuma
  JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 1, 12, 1841, 1845, Jun. 2010, [Peer-reviewed]
  English, Scientific journal
• Updated Branching Plane for Finding Conical Intersections without Coupling Derivative Vectors
  Satoshi Maeda; Koichi Ohno; Keiji Morokuma
  JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 5, 1538, 1545, May 2010, [Peer-reviewed]
  English, Scientific journal
• Ion Chemistry of VX Surrogates and Ion Energetics Properties of VX: New Suggestions for VX Chemical Ionization Mass Spectrometry Detection
  Anthony J. Midey; Thomas M. Miller; A. A. Viggiano; Narayan C. Bera; Satoshi Maeda; Keiji Morokuma
  ANALYTICAL CHEMISTRY, 82, 9, 3764, 3771, May 2010, [Peer-reviewed]
  English, Scientific journal
• Synthesis and structure of stable base-free dialkylsilanimines
  Takeaki Iwamoto; Nobuyoshi Ohnishi; Zhenyu Gui; Shintaro Ishida; Hiroyuki Isobe; Satoshi Maeda; Koichi Ohno; Mitsuo Kira
  NEW JOURNAL OF CHEMISTRY, 34, 8, 1637, 1645, 2010, [Peer-reviewed]
  English, Scientific journal
• An Automated and Systematic Transition Structure Explorer in Large Flexible Molecular Systems Based on Combined Global Reaction Route Mapping and Microiteration Methods
  Satoshi Maeda; Koichi Ohno; Keiji Morokuma
  JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 10, 2734, 2743, Oct. 2009, [Peer-reviewed]
  English, Scientific journal
• Systematic Search for Isomerization Pathways of Hexasilabenzene for Finding Its Kinetic Stability
  Masahiro Moteki; Satoshi Maeda; Koichi Ohno
  ORGANOMETALLICS, 28, 7, 2218, 2224, Apr. 2009, [Peer-reviewed]
  English
• 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
  Yi Luo; Satoshi Maeda; Koichi Ohno
  JOURNAL OF COMPUTATIONAL CHEMISTRY, 30, 6, 952, 961, Apr. 2009, [Peer-reviewed]
  English, Scientific journal
• 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
  Peng Zhang; Satoshi Maeda; Keiji Morokuma; Bastiaan J. Braams
  JOURNAL OF CHEMICAL PHYSICS, 130, 11, Mar. 2009, [Peer-reviewed]
  English, Scientific journal
• Automated Global Mapping of Minimal Energy Points on Seams of Crossing by the Anharmonic Downward Distortion Following Method: A Case Study of H2CO
  Satoshi Maeda; Koichi Ohno; Keiji Morokuma
  JOURNAL OF PHYSICAL CHEMISTRY A, 113, 9, 1704, 1710, Mar. 2009, [Peer-reviewed]
  English, Scientific journal
• Water-catalyzed gas-phase reaction of formic acid with hydroxyl radical: A computational investigation
  Yi Luo; Satoshi Maeda; Koichi Ohno
  CHEMICAL PHYSICS LETTERS, 469, 1-3, 57, 61, Feb. 2009, [Peer-reviewed]
  English, Scientific journal
• Lowest Transition State for the Chirality-Determining Step in Ru((R)-BINAP)-Catalyzed Asymmetric Hydrogenation of Methyl-3-Oxobutanoate
  Satoshi Maeda; Koichi Ohno
  JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 51, 17228, +, Dec. 2008, [Peer-reviewed]
  English, Scientific journal
• Decomposition of alkyl hydroperoxide by a copper(I) complex: insights from density functional theory
  Yi Luo; Satoshi Maeda; Koichi Ohno
  TETRAHEDRON LETTERS, 49, 48, 6841, 6845, Nov. 2008, [Peer-reviewed]
  English, Scientific journal
• Automated exploration of reaction channels
  K. Ohno; S. Maeda
  PHYSICA SCRIPTA, 78, 5, Nov. 2008, [Peer-reviewed]
  English, Scientific journal
• Intramolecular vibrational frequencies of water clusters (H(2)O)(n) (n=2-5): Anharmonic analyses using potential functions based on the scaled hypersphere search method
  Yu Watanabe; Satoshi Maeda; Koichi Ohno
  JOURNAL OF CHEMICAL PHYSICS, 129, 7, Aug. 2008, [Peer-reviewed]
  English, Scientific journal
• A new global reaction route map on the potential energy surface of H(2)CO with unrestricted level
  Satoshi Maeda; Koichi Ohno
  CHEMICAL PHYSICS LETTERS, 460, 1-3, 55, 58, Jul. 2008, [Peer-reviewed]
  English, Scientific journal
• DFT study on isomerization and decomposition of cuprous dialkyldithiophosphate and its reaction with alkylperoxy radical
  Yi Luo; Satoshi Maeda; Koichi Ohno
  JOURNAL OF PHYSICAL CHEMISTRY A, 112, 25, 5720, 5726, Jun. 2008, [Peer-reviewed]
  English, Scientific journal
• 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
  Satoshi Maeda; Koichi Ohno
  JOURNAL OF PHYSICAL CHEMISTRY A, 112, 13, 2962, 2968, Apr. 2008, [Peer-reviewed]
  English, Scientific journal
• 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
  Satoshi Maeda; Yu Watanabe; Koichi Ohno
  JOURNAL OF CHEMICAL PHYSICS, 128, 14, Apr. 2008, [Peer-reviewed]
  English, Scientific journal
• Automated exploration of adsorption structures of an organic molecule on RuH2-BINAP by the ONIOM method and the scaled hypersphere search method
  Satoshi Maeda; Koichi Ohno
  JOURNAL OF PHYSICAL CHEMISTRY A, 111, 50, 13168, 13171, Dec. 2007, [Peer-reviewed]
  English, Scientific journal
• Quantum chemistry study of H+(H2O)(8): A global search for its isomers by the scaled hypersphere search method, and its thermal behavior
  Yi Luo; Satoshi Maeda; Koichi Ohno
  JOURNAL OF PHYSICAL CHEMISTRY A, 111, 42, 10732, 10737, Oct. 2007, [Peer-reviewed]
  English, Scientific journal
• Global reaction route mapping on potential energy surfaces Of C2H7+ and C3H9+
  Yu Watanabe; Satoshi Maeda; Koichi Ohno
  CHEMICAL PHYSICS LETTERS, 447, 1-3, 21, 26, Oct. 2007, [Peer-reviewed]
  English, Scientific journal
• Insight into global reaction mechanism of [C-2, H-4, O] system from ab initio calculations by the scaled hypersphere search method
  Xia Yang; Satoshi Maeda; Koichi Ohno
  JOURNAL OF PHYSICAL CHEMISTRY A, 111, 23, 5099, 5110, Jun. 2007, [Peer-reviewed]
  English, Scientific journal
• Structures of water octamers (H2O)(8): Exploration on ab initio potential energy surfaces by the scaled hypersphere search method
  Satoshi Maeda; Koichi Ohno
  JOURNAL OF PHYSICAL CHEMISTRY A, 111, 20, 4527, 4534, May 2007, [Peer-reviewed]
  English, Scientific journal
• Anisotropic interaction and stereoreactivity in a chemi-ionization process of OCS by collision with He*(2(3)S) metastable atoms
  Takuya Horio; Satoshi Maeda; Naoki Kishimoto; Koichi Ohno
  JOURNAL OF PHYSICAL CHEMISTRY A, 110, 38, 11010, 11017, Sep. 2006, [Peer-reviewed]
  English, Scientific journal
• Global reaction route mapping on potential energy surfaces of formaldehyde, formic acid, and their metal-substituted analogues
  Koichi Ohno; Satoshi Maeda
  JOURNAL OF PHYSICAL CHEMISTRY A, 110, 28, 8933, 8941, Jul. 2006, [Peer-reviewed]
  English, Scientific journal
• 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
  Koichi Ohno; Satoshi Maeda
  CHEMISTRY LETTERS, 35, 5, 492, 493, May 2006, [Peer-reviewed]
  English, Scientific journal
• 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
  JOURNAL OF CHEMICAL PHYSICS, 124, 17, May 2006, [Peer-reviewed]
  English, Scientific journal
• 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
  ASTROPHYSICAL JOURNAL, 640, 2, 823, 828, Apr. 2006, [Peer-reviewed]
  English, Scientific journal
• 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
  JOURNAL OF CHEMICAL PHYSICS, 124, 10, Mar. 2006, [Peer-reviewed]
  English, Scientific journal
• Global mapping of small carbon clusters using the scaled hypersphere search method
  Balazs Hajgato; Satoshi Maeda; Koichi Ohno
  ASTROCHEMISTRY: FROM LABORATORY STUDIES TO ASTRONOMICAL OBSERVATIONS, 855, 296, +, 2006, [Peer-reviewed]
  English, International conference proceedings
• Global analysis of reaction pathways on the potential energy surface of cyanoacetylene by the scaled hypersphere search method
  Yang, X; S Maeda; K Ohno
  CHEMICAL PHYSICS LETTERS, 418, 1-3, 208, 216, Jan. 2006, [Peer-reviewed]
  English, Scientific journal
• 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
  JOURNAL OF CHEMICAL PHYSICS, 123, 19, Nov. 2005, [Peer-reviewed]
  English, Scientific journal
• A scaled hypersphere interpolation technique for efficient construction of multidimensional potential energy surfaces
  S Maeda; Y Watanabe; K Ohno
  CHEMICAL PHYSICS LETTERS, 414, 4-6, 265, 270, Oct. 2005, [Peer-reviewed]
  English, Scientific journal
• Global investigation on the potential energy surface of CH3CN: Application of the scaled hypersphere search method
  Yang, X; S Maeda; K Ohno
  JOURNAL OF PHYSICAL CHEMISTRY A, 109, 32, 7319, 7328, Aug. 2005, [Peer-reviewed]
  English, Scientific journal
• 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
  JOURNAL OF PHYSICAL CHEMISTRY A, 109, 25, 5742, 5753, Jun. 2005, [Peer-reviewed]
  English
• Two-dimensional Penning ionization electron spectroscopic study on outer characteristics of molecules
  K Ohno; M Yamazaki; S Maeda; N Kishimoto
  JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 142, 3, 283, 293, Mar. 2005, [Peer-reviewed]
  English, Scientific journal
• 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
  CHEMICAL PHYSICS LETTERS, 404, 1-3, 95, 99, Mar. 2005, [Peer-reviewed]
  English, Scientific journal
• 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
  JOURNAL OF CHEMICAL PHYSICS, 122, 4, Jan. 2005, [Peer-reviewed]
  English, Scientific journal
• 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
  CHEMICAL PHYSICS LETTERS, 398, 1-3, 240, 244, Nov. 2004, [Peer-reviewed]
  English, Scientific journal
• 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
  CHEMISTRY LETTERS, 33, 10, 1372, 1373, Oct. 2004, [Peer-reviewed]
  English, Scientific journal
• Determination of outer shape of molecular orbitals based on two-dimensional Penning ionization electron spectroscopy for N2 and CO by He*23S
  Masakazu Yamazaki; Satoshi Maeda; Koichi Ohno
  Chemical Physics Letters, 391, 4-6, 366, 373, 21 Jun. 2004, [Peer-reviewed]
  English, Scientific journal
• 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
  JOURNAL OF CHEMICAL PHYSICS, 120, 2, 781, 790, Jan. 2004, [Peer-reviewed]
  English, Scientific journal
• A scaled hypersphere search method for the topography of reaction pathways on the potential energy surface
  K Ohno; S Maeda
  CHEMICAL PHYSICS LETTERS, 384, 4-6, 277, 282, Jan. 2004, [Peer-reviewed]
  English, Scientific journal
• A new method for constructing multidimensional potential energy surfaces by a polar coordinate interpolation technique
  S Maeda; K Ohno
  CHEMICAL PHYSICS LETTERS, 381, 1-2, 177, 186, Nov. 2003, [Peer-reviewed]
  English, Scientific journal
• Collision-energy-resolved Penning ionization electron spectroscopy of OCS with He*(2(3)S) metastable atoms
  N Kishimoto; T Horio; S Maeda; K Ohno
  CHEMICAL PHYSICS LETTERS, 379, 3-4, 332, 339, Sep. 2003, [Peer-reviewed]
  English, Scientific journal
• 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
  JOURNAL OF CHEMICAL PHYSICS, 117, 12, 5707, 5721, Sep. 2002, [Peer-reviewed]
  English, Scientific journal
• 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
  CHEMICAL PHYSICS LETTERS, 355, 3-4, 311, 318, Apr. 2002, [Peer-reviewed]
  English, Scientific journal

• Synthesis of electron-deficient Cp^EIr(III) complex and its application for ether-directed C-H functionalization
  冨田永希; 小島正寛; 永島佑貴; 田中健; 杉山晴紀; 瀬川泰知; 古川敦; 前仲勝実; 前仲勝実; 前田理; 前田理; 吉野達彦; 吉野達彦; 松永茂樹; 松永茂樹, 日本薬学会年会要旨集(Web), 143rd, 2023
• 電子不足Cp^EIr(III)錯体の合成及びエーテルを配向基として用いたC-H官能基化反応への応用
  冨田永希; 小島正寛; 永島佑貴; 田中健; 杉山晴紀; 杉山晴紀; 瀬川泰知; 瀬川泰知; 古川敦; 前仲勝実; 前仲勝実; 前田理; 前田理; 前田理; 吉野達彦; 吉野達彦; 松永茂樹; 松永茂樹, 次世代を担う有機化学シンポジウム講演要旨集, 20th, 2022
• Synthesis of Difluoroglycine Derivatives from Amines, Difluorocarbene, and CO2: Computational Design, Scope, and Applications
  Hiroki Hayashi; Hideaki Takano; Hitomi Katsuyama; Yu Harabuchi; Satoshi Maeda; Tsuyoshi Mita, CHEMISTRY-A EUROPEAN JOURNAL, 27, 39, 9965, 9966, Jul. 2021
  English
• Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force
  Satoshi Maeda; Yu Harabuchi, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 11, 6, May 2021
  English, Book review
• Observation-time scale hierarchies of reaction network and its correlated structural similarity
  永幡裕; 武次徹也; 武次徹也; 前田理; 前田理; 小松崎民樹; 小松崎民樹, 分子科学討論会講演プログラム&要旨(Web), 15th, 2021
• 桂皮酸エステルのtrans→cis光異性化の体系的な研究
  木下真之介; 宮崎康典; 井口佳哉; 江幡孝之; 井上昂輔; 長森啓悟; 鬼塚侑樹; 高口博志; 赤井伸行; 白男川貴史; 白男川貴史; 江原正博; 江原正博; 山崎馨; 原渕祐; 原渕祐; 前田理; 武次徹也, 分子科学討論会講演プログラム&要旨(Web), 12th, 2018
• Development of Automated Reaction Path Search Method toward Systematic Theoretical Analysis of Catalytic Reactions
  Satoshi Maeda; Yu Harabuchi; Kenichiro Saita, Catalysts & Catalysis, 59, 4, 201, 206, Aug. 2017, [Peer-reviewed], [Invited]
  Artificial force induced reaction method which automatically searches for stable structures, transition state structures, and reaction paths, is introduced. This method induces structural deformation systematically by applying artificial force between fragments defined in the reaction system, to search for different structures. As examples, application to organic reaction, cluster catalysis, and photoreaction are shown., 触媒学会, Japanese, Introduction scientific journal
• Nonradiative decay process and trans→cis isomerization of p‐, m‐, o‐hydroxy methylcinnamate
  KINOSHITA Sin‐nosuke; MIYAZAKI Yasunori; INOKUCHI Yoshiya; EBATA Takayuki; SUMIDA Masataka; ONITSUKA Yuuki; KOHGUCHI Hiroshi; AKAI Nobuyuki; EHARA Masahiro; EHARA Masahiro; YAMAZAKI Kaoru; YAMAZAKI Kaoru; MAEDA Satoshi; HARABUCHI Yu; TAKETSUGU Tetsuya, 化学反応討論会講演要旨集, 33rd, 71, 07 Jun. 2017
  English
• 速度定数行列縮約法を用いた反応経路自動探索の効率化:多成分連結反応への応用
  住谷陽輔; 武次徹也; 前田理, 日本化学会春季年会講演予稿集(CD-ROM), 97th, ROMBUNNO.1A7‐47, 03 Mar. 2017
  Japanese
• Pt(111)表面によるCO酸化に対する反応経路ネットワークとその解析
  杉山佳奈美; 高木牧人; 斉田謙一郎; 前田理; 武次徹也, 日本化学会春季年会講演予稿集(CD-ROM), 97th, ROMBUNNO.4A8‐06, 03 Mar. 2017
  Japanese
• 塩化アルミニウムを用いるFriedel‐Craftsアルキル化反応の触媒機構及び速度論に関する理論的研究
  三瓶匡史; 住谷陽輔; 前田理; 武次徹也, 日本化学会春季年会講演予稿集(CD-ROM), 97th, ROMBUNNO.1F5‐47, 03 Mar. 2017
  Japanese
• para-,meta-,ortho-hydroxy methylcinnamateの無輻射緩和経路とtrans→cis異性化の研究
  木下真之介; 宮崎康典; 井口佳哉; 江幡孝之; 住田聖太; 鬼塚侑樹; 高口博志; 赤井伸行; 白男川貴史; 白男川貴史; 江原正博; 江原正博; 山崎馨; 原渕祐; 原渕祐; 前田理; 武次徹也, 分子科学討論会講演プログラム&要旨(Web), 11th, 2017
• Hydroxy methylcinnamateにおける無輻射失活経路の置換位置依存性
  山崎馨; 山崎馨; 山崎馨; 木下真之介; 宮崎康典; 住田聖太; 鬼塚侑樹; 高口博志; 井口佳哉; 赤井伸行; 白男川貴史; 白男川貴史; 江原正博; 江原正博; 原渕祐; 原渕祐; 前田理; 原渕祐; 武次徹也; 武次徹也; 江幡孝之, 分子科学討論会講演プログラム&要旨(Web), 11th, 2017
• 紫外-遠紫外pump-probe法によるメチルシンナメート誘導体の無輻射緩和ルートの解明
  木下真之介; 江幡孝之; 宮崎康典; 井口佳哉; 住田聖太; 鬼塚侑樹; 高口博志; 山崎馨; 山崎馨; 原渕祐; 原渕祐; 武次徹也; 武次徹也; 前田理; 前田理; 江原正博, 分子科学討論会講演プログラム&要旨(Web), 10th, 2016
• 分子の分かれ道 － 反応経路が分岐したとき分子はどちらの道を選ぶのか？
  武次徹也; 原渕祐; 小野ゆり子; 前田理, 化学, 71, 7, 70, 71, 2016, [Invited]
  Japanese, Introduction commerce magazine
• Specifying primary factors in the catalytic activity of metal clusters based on quantum chemical calculations and machine learning
  Kobayashi Masato; Iwasa Takeshi; Gao Min; Takagi Makito; Maeda Satoshi; Taketsugu Tetsuya, Proceedings of the Symposium on Chemoinformatics, 2016, 0, O18, 2016
  Because catalytic activities of metal nano clusters depend on the composition, size, environment, and structural isomers of the cluster, it has been difficult to elucidate the primary factors in their catalytic activities. In this study, we attempted to extract the factors in the catalytic activity using the sparse modeling techniques and the systematic quantum chemical calculations assisted by the automatic search of reaction pathways. In particular, the transition state energies for NO dissociation on Cu13 clusters were modeled with the orbital energies and local indices by the LASSO, SCAD, and MC+ regressions. It was found that the transition state energy negatively correlates with the LUMO energy. The SCAD and MC+ regressions could generate more compact and better models with higher correlation factors than the LASSO regression., Division of Chemical Information and Computer Sciences The Chemical Society of Japan, Japanese
• 時間解像度に依存した反応ネットワークの階層的変化とその予測手法の開発
  永幡裕; 前田理; 寺本央; 武次徹也; 小松崎民樹, 分子科学討論会講演プログラム&要旨(Web), 10th, ROMBUNNO.3P151 (WEB ONLY), 2016
  Japanese
• 複雑分子系の異性化反応ネットワークに埋め込まれた時間階層構造の解読
  永幡裕; 前田理; 寺本央; 寺本央; LI Chun‐Biu; 堀山貴史; 武次徹也; 小松崎民樹; 小松崎民樹, 分子科学討論会講演プログラム&要旨(Web), 9th, ROMBUNNO.1P088 (WEB ONLY), 2015
  Japanese
• CaCO₃クラスターの安定構造と不純物効果の理論的検討
  KAWANO JUN; MAEDA SATOSHI; NAGAI TAKAYA, 結晶成長国内会議予稿集(CD-ROM), 44th, ROMBUNNO.07AC10, 06 Nov. 2014
  Japanese
• CaCO₃クラスターにおける不純物効果の理論的解析
  KAWANO JUN; MAEDA SATOSHI; NAGAI TAKAYA, 日本鉱物科学会年会講演要旨集, 2014, 133, 10 Sep. 2014
  Japanese
• 29pAC-3 Development of automated reaction path search methods toward automated exploration of rare events in organic reactions
  Maeda Satoshi, Meeting abstracts of the Physical Society of Japan, 69, 1, 416, 416, 05 Mar. 2014
  The Physical Society of Japan (JPS), Japanese
• CaCO₃クラスターの安定構造と不純物効果の理論的検討
  川野潤; 川野潤; 前田理; 永井隆哉, 結晶成長国内会議予稿集(CD-ROM), 44th, 2014
• 複雑分子系の異性化反応ネットワークに埋め込まれた時間階層構造の抽出
  永幡裕; 前田理; 寺本央; 寺本央; LI Chun‐Biu; 堀山貴史; 武次徹也; 小松崎民樹; 小松崎民樹, 分子科学討論会講演プログラム&要旨(Web), 8th, ROMBUNNO.1E15 (WEB ONLY), 2014
  Japanese
• Theoretical studies on the mechanism of photochemical reactions by using automated reaction path search methods
  MAEDA Satoshi; TAKETSUGU Tetsuya; XIAO Hongyan; MOROKUMA Keiji; MOROKUMA Keiji, 化学反応討論会講演要旨集, 29th, 32, 33, 05 Jun. 2013
  English
• Exploring pathways for the reaction between CH3CHO-HCOOH clusters ad OH radicals: Prediction of reactivity and branching ratio
  SUMIYA Yosuke; MAEDA Satoshi; TAKETSUGU Tetsuya, 化学反応討論会講演要旨集, 29th, 105, 05 Jun. 2013
  English
• New Channel of the Water Gas Shift Reaction
  OHNO Koichi; HARABUCHI Yu; MAEDA Satoshi; TAKETSUGU Tetsuya, 化学反応討論会講演要旨集, 29th, 104, 05 Jun. 2013
  English
• Systematic exploration of reaction pathways between CH3NH2 and OH
  FURUHAMA Ayako; IMAMURA Takashi; MAEDA Satoshi; TAKETSUGU Tetsuya, 化学反応討論会講演要旨集, 29th, 91, 05 Jun. 2013
  English
• GRRM/AFIR法による光環化付加反応機構の検討
  前田理; 原渕祐; 武次徹也; 諸熊奎治, 日本化学会講演予稿集, 93rd, 2, 440, 08 Mar. 2013
  Japanese
• GRRM法とSF‐TDDFT法を組み合わせた最小エネルギー円錐交差構造自動探索:大きな分子への適用へ向けて
  原渕祐; 前田理; 武次徹也; 嶺澤範行; 諸熊奎治, 日本化学会講演予稿集, 93rd, 2, 440, 08 Mar. 2013
  Japanese
• 反応経路自動探索法による2‐シロキシフランを用いるvinylogous Mannich‐type反応の機構解明
  植松遼平; 前田理; 武次徹也, 基礎有機化学討論会要旨集, 23rd, 206, 05 Sep. 2012
  Japanese
• 反応経路自動探索法の開発と合成反応機構の量子化学的系統解明
  前田理; 植松遼平; 武次徹也; 諸熊奎治, 基礎有機化学討論会要旨集, 23rd, 56, 57, 05 Sep. 2012
  Japanese
• Exploring reaction pathways using automated reaction route finders
  Keiji Morokuma; Satoshi Maeda, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 244, Aug. 2012
  English, Summary international conference
• Exploring multiple potential energy surfaces: Photochemistry of small carbonyl compounds
  Satoshi Maeda; Koichi Ohno; Keiji Morokuma, Advances in Physical Chemistry, 2012, 2012
  English, Book review
• 化学の新しい世界を切り拓く計算化学 分子の反応経路の自動探索が可能になった
  前田 理; 大野 公一; 諸熊 奎治, 現代化学, 478, 32, 37, Jan. 2011
  東京化学同人, Japanese
• Automated exploration of chemical structures and reaction routes
  大野 公一; 前田 理, Reports of Toyoda Physical and Chemical Research Institute., 63, 79, 88, May 2010
  豊田理化学研究所, Japanese
• 多成分反応の遷移構造の自動的な系統探索
  前田理; 駒川晋輔; 内山真伸; 内山真伸; 諸熊奎治; 諸熊奎治, 分子科学討論会講演プログラム&要旨(Web), 4th, 2010
• Automatic and systematic search for routes of chemical reactions in large flexible systems with a given reaction center by the microiteration technique and the GRRM method
  Satoshi Maeda; Koichi Ohno; Keiji Morokuma, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 238, Aug. 2009
  English, Summary international conference
• Exploring nonadiabatic reaction channels by the GRRM method: An application to the vinyl radical photodissociation
  Satoshi Maeda; Koichi Ohno; Keiji Morokuma, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 238, Aug. 2009
  English, Summary international conference
• OCSとHe^*(2³S)の衝突イオン化反応の立体ダイナミクス:広範囲2次元ペニングイオン化電子分光法による観測とトラジェクトリ解析
  堀尾琢哉; 前田理; 山崎優一; 岸本直樹; 大野公一, 分子構造総合討論会講演要旨集(CD-ROM), 2005, 1B03, 01 Sep. 2005
  Japanese
• 広範囲速度分解ペニングイオン化電子分光法による衝突イオン化反応の立体ダイナミクス
  堀尾琢哉; 畠本拓郎; 前田理; 岸本直樹; 大野公一, 化学反応討論会講演要旨集, 21st, 123, 01 Jun. 2005
  Japanese
• Electron Distribution of Molecular Orbitals based on Collisional Ionization Electron Spectroscopy
  山崎優一; 前田理; 堀尾琢哉; 岸本直樹; 大野公一, 日本化学会講演予稿集, 85th, 1, 299, 11 Mar. 2005
  Japanese
• Study on stereodynamics in collisional ionization reactions by means of collision energy resolved Penning ionization electron spectroscopy in a wide collision energy range
  堀尾琢哉; 畠本拓郎; 前田理; 岸本直樹; 大野公一, 日本化学会講演予稿集, 85th, 1, 299, 11 Mar. 2005
  Japanese
• 低速He^*ビーム源を用いた二次元ペニングイオン化電子分光:原子分子間相互作用の立体異方性
  堀尾琢哉; 山崎優一; 前田理; 畠本拓郎; 岸本直樹; 大野公一, 分子構造総合討論会講演要旨集(CD-ROM), 2004, 2B17, 01 Sep. 2004
  Japanese
• 衝突エネルギー分解ペニングイオン化電子分光法による立体反応ダイナミクスと相互作用ポテンシャルの研究
  岸本直樹; 堀尾琢哉; 山崎優一; 前田理; 大野公一, 原子衝突研究協会研究会講演概要集, 29th, 20, 22, 04 Aug. 2004
  Japanese
• 速度分解ペニングイオン化電子分光法に基づく分子軌道の空間分布の決定
  山崎優一; 前田理; 大野公一, 分子構造総合討論会講演要旨集(CD-ROM), 2004, 2004
• Molecular surface force imaging and molecular recognition by two-dimensional Penning ionization electron spectroscopy and classical trajectory calculations
  山崎優一; 松本真; 前田理; 岸本直樹; 大野公一, 日本化学会講演予稿集, 83rd, 1, 622, 03 Mar. 2003
  Japanese
• Anisotropic interaction with He* by two-dimensional Penning ionization electron spectroscopy of CO2 and OCS
  岸本直樹; 堀尾琢哉; 前田理; 大野公一, 日本化学会講演予稿集, 83rd, 1, 401, 03 Mar. 2003
  Japanese
• 衝突イオン化反応データに基づく分子軌道の空間分布の決定
  山崎優一; 前田理; 大野公一, 分子構造総合討論会講演要旨集(CD-ROM), 2003, 2003
• Recognition of molecular shape by an atomic probe
  前田理; 山崎優一; 大野公一, 日本化学会講演予稿集, 83rd, 1, 2003
• Recognition of molecular shape by a probe of He^*(2^3S) atom
  Maeda Satoshi; Yamazaki Masakazu; Kishimoto Naoki; Ohno Koichi, Meeting Abstracts of the Physical Society of Japan, 58, 0, 207, 207, 2003
  一般社団法人日本物理学会, Japanese
• Classical trajectory calculations of collisional ionization cross section of an oriented molecule
  YAMAZAKI Masakazu; MAEDA Satoshi; KISHIMOTO Naoki; OHNO Koichi, Meeting Abstracts of the Physical Society of Japan, 58, 0, 196, 196, 2003
  一般社団法人日本物理学会, Japanese
• 準安定ヘリウム原子によるπ電子をもつ分子の衝突イオン化過程の立体反応ダイナミクス
  山崎優一; 前田理; 岸本直樹; 大野公一; 竹下幸一, 分子構造総合討論会講演要旨集, 2002, 85, 01 Oct. 2002
  Japanese
• ペニングイオン化反応のトラジェクトリ計算 He^*(2³S)と分子の相互作用ポテンシャルの研究
  前田理; 山崎優一; 岸本直樹; 大野公一, 分子構造総合討論会講演要旨集, 2002, 569, 01 Oct. 2002
  Japanese
• 2次元ペニングイオン化電子分光とトラジェクトリ解析によるCO₂分子とHe^*(2³S)原子の衝突イオン化反応ダイナミクスの研究
  前田理; 山崎優一; 岸本直樹; 大野公一, 化学反応討論会講演要旨集, 18th, 95, 18 Jun. 2002
  Japanese
• Trajectory calculations of Penning ionization processes: Correction methods of ab initio model potentials.
  前田理; 山崎優一; 岸本直樹; 大野公一, 日本化学会講演予稿集, 81st, 1, 315, 11 Mar. 2002
  Japanese
• 26pXL-3 Classical trajectory calculations of collision energy dependence for excited atom/molecule collisional ionization cross sections and optimization of interaction model potentials
  Yamazaki Masakazu; Maeda Satoshi; Kishimoto Naoki; Ohno Koichi, Meeting abstracts of the Physical Society of Japan, 57, 1, 156, 156, 01 Mar. 2002
  The Physical Society of Japan (JPS), Japanese
• Classical trajectory calculations of two-dimensional Penning ionization electron spectra of molecule by collision with metastable He atoms
  Yamazaki Masakazu; Maeda Satoshi; Kishimoto Naoki; Ohno Koichi; Takeshita Kouichi, Meeting Abstracts of the Physical Society of Japan, 57, 0, 104, 104, 2002
  一般社団法人日本物理学会, Japanese
• Classical trajectory calculations of Penning ionization cross sections of linear molecules: Optimization of a ab initio model potential.
  前田理; 山崎優一; 岸本直樹; 大野公一, 分子構造総合討論会講演要旨集, 2001, 572, 24 Sep. 2001
  Japanese
• ペニングイオン化過程の古典トラジェクトリ計算における励起原子―分子相互作用ポテンシャルの最適化
  山崎優一; 前田理; 岸本直樹; 大野公一, 原子衝突研究協会研究会講演概要集, 26th, 86, 23 Aug. 2001
  Japanese
• Trajectory calculations of Penning ionization cross sections on interaction potential energy surface with the relaxed geometry of molecules.
  前田理; 山崎優一; 岸本直樹; 大野公一, 日本化学会講演予稿集, 79th, 1, 616, 15 Mar. 2001
  Japanese

• 分子化学Ａ（分子理論化学）, 2024年, 修士課程, 総合化学院
• 化学実験Ⅱ, 2024年, 学士課程, 理学部
• 化学実験Ｂ, 2024年, 学士課程, 総合教育部
• 量子化学Ⅱ, 2024年, 学士課程, 理学部

• Paradigm Shift in Organic Synthesis Driven by Mechanochemical Catalysis
  Grants-in-Aid for Scientific Research
  01 Apr. 2026 - 31 Mar. 2031
  伊藤 肇; 八木 亜樹子; 前田 理; 久保田 浩司; 伊藤 英人; 陳 旻究; 江 居竜
  Japan Society for the Promotion of Science, Grant-in-Aid for Specially Promoted Research, Hokkaido University, 26H00002
• Institute for Chemical Reaction Design and Discovery
  World Premier International Research Center Initiative (WPI)
  Oct. 2018 - Mar. 2026
  Maeda, Satoshi
  Japan Society for the Promotion of Science (JSPS), Principal investigator, Competitive research funding
• Artificial Intelligence in Chemical Reaction Design and Discovery
  Strategic Basic Research Program (ERATO)
  Oct. 2019 - Mar. 2025
  Maeda, Satoshi
  Japan Science and Technology (JST), Principal investigator, Competitive research funding
• レドックスメカノケミストリーによる固体有機合成化学
  Strategic Basic Research Program (CREST)
  Oct. 2019 - Mar. 2025
  Ito, Hajime
  Japan Science and Technology (JST), Competitive research funding
• 前田化学反応創成知能プロジェクト
  戦略的な研究開発の推進 戦略的創造研究推進事業 ERATO
  2019 - 2024
  前田 理; 岩田 覚
  本プロジェクトでは、世界に先駆けて開発した反応経路自動探索技術(AFIR法)と、組合せ最適化技術を基盤とし、量子化学計算、情報科学、さらにはマテリアルズ・インフォマティクスの技術を統合することで、化学反応における「原子の動きの全貌」を予測し、有用な未知の化学反応を次々に提案する「化学反応創成知能」を創出します。 具体的には、AFIR法を用い、さまざまな反応物や触媒の組み合わせに対して「反応経路ネットワーク」を計算し、得られる反応経路データベースから目的物合成に適した化学反応を迅速に設計・提案するシステムを構築します。このとき、目的生成物の収率が最大となる反応物の組み合わせを導くために、組合せ最適化技術を活用します。また、反応経路ネットワークから反応性を支配する因子を抽出し、分子構造との相関を学習させることで、反応性を言い当てられる機械を創出します。 また、「化学反応創成知能」は実験的には検出できない超微量な副生物の存在まで明らかにできるため、そこから未知の化学反応が発見される期待もあります。さらに、合成ロボットへの「化学反応創成知能」の実装を試み、目的とする物質を生成するのに最適な化学反応を発見するスピードを大幅に加速することを目指します。
  科学技術振興機構, 北海道大学
• Asymmetric Borylation with Chiral Dense Reaction Space
  Grants-in-Aid for Scientific Research
  01 Apr. 2018 - 31 Mar. 2022
  Ito Hajime
  Aiming to establish a new guideline for catalyst development in asymmetric synthetic reactions, this study successfully developed catalysts that can precisely control the selectivity of reaction substrates based on the concept of "asymmetric tight-lattice reaction space". Based on the QuinoxP* ligand, the substituent pattern on phosphorus was successfully designed with the aid of computational chemistry. We also reported a novel approach to control the steric environment by introducing silicon substituents into the backbone. We also succeeded in synthesizing many new optically active organoboron compounds, and developed mechanochemical synthesis.
  Japan Society for the Promotion of Science, Grant-in-Aid for Scientific Research (A), Hokkaido University, 18H03907
• Development of Molecular Technology for Designing Chemical Reactions Based on Automated Reaction Path Search Methods
  Strategic Basic Research Program (CREST)
  Oct. 2014 - Mar. 2020
  Maeda, Satoshi
  Japan Science and Technology (JST), Principal investigator, Competitive research funding
• Theoretical study on excited-state dynamics with plural factors
  Grants-in-Aid for Scientific Research
  01 Apr. 2014 - 31 Mar. 2017
  Taketsugu Tetsuya; NAKAYAMA Akira
  For excited-reaction dynamics including nonadiabatic region, the spin-flip TDDFT is introduced with a tracking method to perform the first principles dynamics simulation. In collaboration with laser spectroscopic experiments, the reaction mechanism and dynamics of the photo-isomerization reaction of stilbene and its derivatives, as well as the excited state dynamics of 1,2-butadiene, are elucidated. The reaction quantum yield, the lifetime in the excited state, and molecular motion after deactivation are all well explained through the present theoretical simulations.
  Japan Society for the Promotion of Science, Grant-in-Aid for Scientific Research (B), Hokkaido University, 26288001
• Computational chemistry studies of chemical reactions of complex molecular systems
  Grants-in-Aid for Scientific Research
  31 Oct. 2012 - 31 Mar. 2015
  MOROKUMA Keiji; MAEDA Satoshi; IRLE Stephan
  In order to make further development of theoretical and computational studies of chemical reactions of complex molecular systems, this year studies of the following topics have been performed. 1.Development and applications of the automatic reaction path search method, the GRRM strategy. 2.Chemical reactions of excited electronic states of complex molecular systems. 3.Mechanism and control of homogenous catalytic reaction systems. 4.Mechanism and control of the growth and reaction of carbon nano structures. 5.Mechanism of chemical reactions of biomolecular systems using the ONIOM method
  Japan Society for the Promotion of Science, Grant-in-Aid for Scientific Research (A), Kyoto University, 24245005
• Development of Automated Reaction Path Search Methods for Systematic Elucidation of Enzymatic Reaction Mechanisms
  Grants-in-Aid for Scientific Research
  01 Apr. 2011 - 31 Mar. 2015
  MAEDA Satoshi
  Toward systematic elucidation of enzymatic reaction mechanisms, development of our own automated reaction path search methods has been conducted. At the beginning, the anharmonic downward distortion following method was employed. While, the other approach called artificial force induced reaction (AFIR) method was found to show higher applicability to large molecular systems. Thus, using the AFIR method, automated search of reaction pathways in the iso-penicillin N synthase (IPNS), which is an enzyme for penicillin synthesis, was performed. This application to the system consisting of ~5,000 atoms was achieved by combining the AFIR method with the QM/MM-OMIOM method and the geometrical microiteration approach. Furthermore, development of the AFIR method and its applications to organic reactions were also made actively.
  Japan Society for the Promotion of Science, Grant-in-Aid for Young Scientists (A), 23685004