(1) Tsuji, Y.; Staykov, A.; Yoshizawa, K. Orbital View Concept Applied on Photoswitching Systems. Thin Solid Films 2009, 518, 444-447.
(2) Tsuji, Y.; Staykov, A.; Yoshizawa, K. Orbital Control of the Conductance Photoswitching in Diarylethene. J. Phys. Chem. C 2009, 113, 21477-21483.
(3) Fukazawa, A.; Kiguchi, M.; Tange, S.; Ichihashi, Y.; Zhao, Q.; Takahashi, T.; Konishi, T.; Murakoshi, K.; Tsuji, Y.; Staykov, A. Yoshizawa, K.; Yamaguchi, S. Phosphine Sulfides as an Anchor Unit for Single Molecule Junctions. Chem. Lett. 2011, 40, 174-176. (Selected as Editor’s Choice)
(4) Staykov, A.; Tsuji, Y.; Yoshizawa, K. Conductance through Short DNA Molecules. J. Phys. Chem. C 2011, 115, 3481-3490.
(5) Tsuji, Y.; Staykov, A.; Yoshizawa, K. Orbital Views of Molecular Conductance Perturbed by Anchor Units. J. Am. Chem. Soc. 2011, 133, 5955-5965.
(6) Semoto, T.; Tsuji, Y.; Yoshizawa, K. Molecular Understanding of the Adhesive Force between a Metal Oxide Surface and an Epoxy Resin. J. Phys. Chem. C 2011, 115, 11701-11708.
(7) Taniguchi, M.; Tsutsui, M.; Mogi, R.; Sugawara, T.; Tsuji, Y.; Yoshizawa, K.; Kawai, T. Dependence of Single-Molecule Conductance on Molecule Junction Symmetry. J. Am. Chem. Soc. 2011, 133, 11426-11429.
(8) Tsuji, Y.; Staykov, A.; Yoshizawa, K. Molecular Rectifier Based on π-π Stacked Charge Transfer Complex. J. Phys. Chem. C 2012, 116, 2575-2580.
(9) Semoto, T.; Tsuji, Y.; Yoshizawa, K. Molecular Understanding of the Adhesive Force between a Metal Oxide Surface and an Epoxy Resin: Effects of Surface Water. Bull. Chem. Soc. Jpn. 2012, 85, 672-678. (Selected as BCSJ Award)
(10) Tsuji, Y.; Staykov, A.; Yoshizawa, K. Orbital Determining Spintronic Properties of a π-Conjugated System. J. Phys. Chem. C 2012, 116, 16325-16332.
(11) Staykov, A.; Li, X.; Tsuji, Y.; Yoshizawa, K. Current Rectification in Nitrogen- and Boron-Doped Nanographenes and Cyclophanes. J. Phys. Chem. C 2012, 116, 18451-18459.
(12) Koga, J.; Tsuji, Y.; Yoshizawa, K. Orbital Control of Single-Molecule Conductance Perturbed by π-Accepting Anchor Groups: Cyanide and Isocyanide. J. Phys. Chem. C 2012, 116, 20607-20616.
(13) Tsuji, Y.; Yoshizawa, K. Current Rectification through π–π Stacking in Multilayered Donor–Acceptor Cyclophanes. J. Phys. Chem. C 2012, 116, 26625-26635.
(14) Tsuji, Y.; Semoto, T.; Yoshizawa, K. A Bipodal Dicyano Anchor Unit for Single-Molecular Spintronic Devices. ChemPhysChem 2013, 14, 2470-2475.
(15) Tsuji, Y.; Koga, J.; Yoshizawa, K. Asymmetric Diarylethene as a Dual-Functional Device Combining Switch and Diode. Bull. Chem. Soc. Jpn. 2013, 86, 947-954.
(16) Semoto, T.; Tsuji, Y.; Tanaka, H.; Yoshizawa, K. Role of Edge Oxygen Atoms on the Adhesive Interaction between Carbon Fiber and Epoxy Resin. J. Phys. Chem. C 2013, 117, 24830-24835.
(17) Tsuji, Y.; Hoffmann, R. Frontier Orbital Control of Molecular Conductance and its Switching. Angew. Chem., Int. Ed. 2014, 53, 4093-4097.
(18) Tsuji, Y.; Hoffmann, R.; Movassagh, R.; Datta, S. Quantum Interference in Polyenes. J. Chem. Phys. 2014, 141, 224311.
(19) Tsuji, Y.; Movassagh, R.; Datta, S.; Hoffmann, R. Exponential Attenuation of Through-Bond Transmission in a Polyene: Theory and Potential Realizations. ACS Nano 2015, 9, 11109-11120.
(20) Tsuji, Y.; Hoffmann, R.; Miller, J. S. Revisiting Ir(CO)3Cl. Polyhedron 2016, 103, 141-149.
(21) Tsuji, Y.; Hoffmann, R.; Strange M.; Solomon G. C. The Close Relation between Quantum Interference in Molecular Conductance and Diradical Existence. Proc. Natl. Acad. Sci. U.S.A. 2016, 113, E413-E419.
(22) Tsuji, Y.; Hoffmann, R. Helical Oligoenes: Conformations, Bond Alternation, and Competing Through‐Bond and Through‐Space Transmission. Chem. Eur. J. 2016, 22, 4878-4888. (Selected as Hot Paper)
(23) Tsuji, Y.; Dasari, P. L. V. K.; Elatresh, S. F.; Hoffmann, R.; Ashcroft, N. W. Structural Diversity and Electron Confinement in Li4N: Potential for 0-D, 2-D, and 3-D Electrides. J. Am. Chem. Soc. 2016, 138, 14108-14120.
(24) Movassagh, R.; Strang, G.; Tsuji, Y.; Hoffmann, R. The Green’s Function for the Hückel (Tight Binding) Model. J. Math. Phys. 2017, 58, 033505.
(25) Stuyver, T.; Fias, S.; De Proft, F.; Geerlings, P.; Tsuji, Y.; Hoffmann, R. Enhancing the Conductivity of Molecular Electronic Devices. J. Chem. Phys. 2017, 146, 092310.
(26) Tsuji, Y.; Yoshizawa, K. Frontier Orbital Perspective for Quantum Interference in Alternant and Nonalternant Hydrocarbons. J. Phys. Chem. C 2017, 121, 9621-9626.
(27) Gu, J.; Wu, W.; Danovich, D.; Hoffmann, R.; Tsuji, Y.; Shaik, S. Valence Bond Theory Reveals the Hidden Delocalized Diradical Character of Polyenes. J. Am. Chem. Soc. 2017, 139, 9302-9316. (Featured in JACS Spotlights)
(28) Tsuji, Y.; Stuyver, T.; Gunasekaran, S.; Venkataraman, L. The Influence of Linkers on Quantum Interference: A Linker Theorem. J. Phys. Chem. C 2017, 121, 14451-14462.
(29) Stuyver, T.; Zeng, T.; Tsuji, Y.; Fias, S.; Geerlings, P.; De Proft, F. Captodative Substitution: A Strategy for Enhancing the Conductivity of Molecular Electronic Devices. J. Phys. Chem. C 2018, 122, 3194-3200. (Selected as Cover Article)
(30) Tsuji, Y.; Yoshizawa, K. Adsorption and Activation of Methane on the (110) Surface of Rutile-Type Metal Dioxides. J. Phys. Chem. C 2018, 122, 15359-15381.
(31) Tsuji, Y.; Yoshizawa, K. Effects of Electron-Phonon Coupling on Quantum Interference in Polyenes. J. Chem. Phys. 2018, 149, 134115.
(32) Stuyver, T.; Zeng, T.; Tsuji, Y.; Geerlings, P.; De Proft, F. Diradical Character as a Guiding Principle for the Insightful Design of Molecular Nanowires with an Increasing Conductance with Length. Nano Lett. 2018, 18, 7298-7304.
(33) Tsuji, Y.; Kitamura, Y.; Someya, M.; Takano, T.; Yaginuma, M.; Nakanishi, K.; Yoshizawa, K. Adhesion of Epoxy Resin with Hexagonal Boron Nitride and Graphite. ACS Omega 2019, 4, 4491-4504.
(34) Gu, J.; Wu, W.; Stuyver, T.; Danovich, D.; Hoffmann, R.; Tsuji, Y.; Shaik, S. Cross Conjugation in Polyenes and Related Hydrocarbons: What Can Be Learned from Valence Bond Theory about Single-Molecule Conductance? J. Am. Chem. Soc. 2019, 141, 6030-6047.
(35) Singha, R. K.; Tsuji, Y.; Mahyuddin, M. H.; Yoshizawa, K. Methane Activation at the Metal–Support Interface of Ni4–CeO2(111) Catalyst: A Theoretical Study. J. Phys. Chem. C 2019, 123, 9788-9798.
(36) Tsuji, Y.; Estrada, E. Influence of Long-Range Interactions on Quantum Interference in Molecular Conduction. A Tight-Binding (Hückel) Approach. J. Chem. Phys. 2019, 150, 204123.
(37) Tsuji, Y.; Hashimoto, W.; Yoshizawa, K. Lithium-Richest Phase of Lithium Tetrelides Li17Tt4 (Tt = Si, Ge, Sn, and Pb) as an Electride. Bull. Chem. Soc. Jpn. 2019, 92, 1154-1169. (Selected as Selected Paper)
(38) Tsuji, Y.; Hori, M.; Yoshizawa, K. Theoretical Study on the Electronic Structure of Heavy Alkali-Metal Suboxides. Inorg. Chem. 2020, 59, 1340-1354.
(39) Okazawa, K.; Tsuji, Y.; Yoshizawa, K. Understanding Single-Molecule Parallel Circuits on the Basis of Frontier Orbital Theory. J. Phys. Chem. C 2020, 124, 3322-3331.
(40) Hashimoto, W.; Tsuji, Y.; Yoshizawa, K. Optimization of Work Function via Bayesian Machine Learning Combined with First-Principles Calculation. J. Phys. Chem. C 2020, 124, 9958-9970.
(41) Tsuji, Y.; Yoshizawa, K. Mixed-Anion Control of C–H Bond Activation of Methane on the IrO2 Surface. J. Phys. Chem. C 2020, 124, 17058-17072.
(42) Tsuji, Y.; Okazawa, K.; Chen, B.; Yoshizawa, K. Mechanical Control of Molecular Conductance and Diradical Character in Bond Stretching and π-Stack Compression. J. Phys. Chem. C 2020, 124, 22941-22958.
(43) Nakamura, S.; Tsuji, Y.; Yoshizawa, K. Role of Hydrogen-Bonding and OH−π Interactions in the Adhesion of Epoxy Resin on Hydrophilic Surfaces. ACS Omega 2020, 5, 26211-26219.
(44) Tsuji, Y.; Yoshizawa, K. From Infection Clusters to Metal Clusters: Significance of the Lowest Occupied Molecular Orbital (LOMO). ACS Omega 2021, 6, 1339-1351. (Selected as ACS Editors’ Choice)
(45) Tsuji, Y.; Okazawa, K.; Kobayashi, Y.; Kageyama, H.; Yoshizawa, K. Electronic Origin of Catalytic Activity of TiH2 for Ammonia Synthesis. J. Phys. Chem. C 2021, 125, 3948-3960.
(46) Tsuji, Y.; Baba, T.; Tsurumi, N.; Murata, H.; Masago, N.; Yoshizawa, K. Theoretical Study on the Adhesion Interaction between Epoxy Resin Including Curing Agent and Plated Gold Surface. Langmuir 2021, 37, 3982-3995. (Selected as Cover Article)
(47) Tsuji, Y.; Kurino, K.; Yoshizawa, K. Mixed Anion Control of Partial Oxidation of Methane to Methanol on the β-PtO2 Surface. ACS Omega 2021, 6, 13858-13869. (Selected as Cover Article)
(48) Saito, N.; Ryuzaki, S.; Tsuji, Y.; Noguchi, Y.; Matsuda, R.; Wang, P.; Tanaka, D.; Arima, Y.; Okamoto, K.; Yoshizawa, K.; Tamada, K. Effect of Chemically Induced Permittivity Changes on the Plasmonic Properties of Metal Nanoparticles. Commun. Mater. 2021, 2, 54.
(49) Hori, M.; Tsuji, Y.; Yoshizawa, K. Bonding of C1 Fragments on Metal Nanoclusters: A Search for Methane Conversion Catalysts with Swarm Intelligence. Phys. Chem. Chem. Phys. 2021, 23, 14004-14015.
(50) Tsuji, Y.; Yoshizawa, K. Competition between Hydrogen Bonding and Dispersion Force in Water Adsorption and Epoxy Adhesion to Boron Nitride: From the Flat to the Curved. Langmuir 2021, 37, 11351-11364.
(51) Tsurumi, N.; Tsuji, Y.; Masago, N.; Yoshizawa, K. Elucidation of Adhesive Interaction between the Epoxy Molding Compound and Cu Lead Frames. ACS Omega 2021, 6, 34173-34184.
(52) Nakamura, S.; Tsuji, Y.; Yoshizawa, K. Molecular Dynamics Study on the Thermal Aspects of the Effect of Water Molecules at the Adhesive Interface on an Adhesive Structure. Langmuir 2021, 37, 14724-14732.
(53) Tsurumi, N.; Tsuji, Y.; Baba, T.; Murata, H.; Masago, N.; Yoshizawa, K. Comparative Study of the Ideal and Actual Adhesion Interfaces of the Die Bonding Structure Using Conductive Adhesives. J. Adhes. 2022, 98, 24-48.
(54) Tsuji, Y.; Okazawa, K.; Kurino, K.; Yoshizawa, K. Topology Dictates Magnetic and Conductive Properties of a π-Stacked System: Insight into Possible Coexistence of Magnetic and Conductive Systems. J. Phys. Chem. C 2022, 126, 3244-3256. (Selected as Cover Article)
(55) Tsuji, Y.; Yoshioka, Y.; Hori, M.; Yoshizawa, K. Exploring Metal Cluster Catalysts Using Swarm Intelligence: Start with Hydrogen Adsorption. Top. Catal. 2022, 65, 215-227.
(56) Okazawa, K.; Tsuji, Y.; Yoshizawa, K. Graph-Theoretical Exploration of the Relation between Conductivity and Connectivity in Heteroatom-Containing Single-Molecule Junctions. J. Chem. Phys. 2022, 156, 091102.
(57) Asano, S.; Adams, S.; Tsuji, Y.; Yoshizawa, K.; Tahara, A.; Hayashi, J.-i.; Cherkasov, N. Homogeneous Catalyst Modifier for Alkyne Semi-Hydrogenation: Systematic Screening in an Automated Flow Reactor and Computational Study on Mechanisms. React. Chem. Eng. 2022, 7, 1818-1826.
(58) Sumiya, Y.; Tsuji, Y.; Yoshizawa, K. Peel Adhesion Strength between Epoxy Resin and Hydrated Silica Surfaces: A Density Functional Theory Study. ACS Omega 2022, 7, 17393-17400.
(59) Nakamura, S.; Yamamoto, S.; Tsuji, Y.; Tanaka, K.; Yoshizawa, K. Theoretical Study on the Contribution of Interfacial Functional Groups to the Adhesive Interaction between Epoxy Resins and Aluminum Surfaces. Langmuir 2022, 38, 6653-6664. (Selected as Cover Article)
(60) Yoshida, M.; Tsuji, Y.; Iguchi, S.; Nishiguchi, H.; Yamanaka, I.; Abe, H.; Kamachi, T.; Yoshizawa, K. Toward Computational Screening of Bimetallic Alloys for Methane Activation: A Case Study of MgPt Alloy. ACS Catal. 2022, 12, 9458-9472. (Selected as Cover Article)
(61) Tsuji, Y.; Yoshizawa, K. Adsorption Site Preference Determined by Triangular Topology: Application of the Method of Moments to Transition Metal Surfaces. J. Phys. Chem. C 2022, 126, 13505-13519.
(62) Tsuji, Y.; Yoshida, M.; Kamachi, T.; Yoshizawa, K. Oxidative Addition of Methane and Reductive Elimination of Ethane and Hydrogen on Surfaces: From Pure Metals to Single Atom Alloys. J. Am. Chem. Soc. 2022, 144, 18650-18671. (Selected as Cover Article)
(63) Sumiya, Y.; Tsuji, Y.; Yoshizawa, K. Shear Adhesive Strength between Epoxy Resin and Copper Surfaces: A Density Functional Theory Study. Phys. Chem. Chem. Phys. 2022, 24, 27289-27301.
(64) Okazawa, K.; Tsuji, Y.; Kurino, K.; Yoshida, M.; Amamoto, Y.; Yoshizawa, K. Exploring the Optimal Alloy for Nitrogen Activation by Combining Bayesian Optimization with Density Functional Theory Calculations. ACS Omega 2022, 7, 45403-45408. (Selected as Cover Article)
(65) Ikemoto, S.; Muratsugu, S.; Koitaya, T.; Tsuji, Y.; Das, M.; Yoshizawa, K.; Glorius, F.; Tada, M. Coordination-Induced Trigger for Activity: N-Heterocyclic Carbene-Decorated Ceria Catalysts Incorporating Cr and Rh with Activity Induction by Surface Adsorption Site Control. J. Am. Chem. Soc. 2023, 145, 1497-1504. (Selected as Cover Article)
(66) Takagaki, A.; Tsuji, Y.; Yamasaki, T.; Kim, S.; Shishido, T.; Ishihara, T.; Yoshizawa, K. Low-Temperature Selective Oxidation of Methane to Methanol over a Platinum Oxide. Chem. Comm. 2023, 59, 286-289.
(67) Cherkasov, N.; Asano, S.; Tsuji, Y.; Okazawa, K.; Yoshizawa, K.; Miyamura, H.; Hayashi, J.-i; Kunitsa, A. A.; Jackson, S. D. Mechanistic Origins of Accelerated Hydrogenation of Mixed Alkylaromatics by Synchronised Adsorption over Rh/SiO2. React. Chem. Eng. 2023, 8, 1341-1348.
(68) Torad, N. L.; Tsuji, Y.; Alowasheeir, A.; Momotake, M.; Okazawa, K.; Yoshizawa, K.; Matsumoto, M.; Yamato, M.; Yamauchi, Y.; Eguchi, M. Extraordinary Acceleration of an Electrophilic Reaction Driven by the Polar Surface of 2D Aluminosilicate Nanosheets. Small 2023, 2205857.
(69) Yamada, Y.; Morita, K.; Sugiura, T.; Toyoda, Y.; Mihara, N.; Nagasaka, M.; Takaya, H.; Tanaka, K.; Koitaya, T.; Nakatani, N.; Ariga-Miwa, H.; Takakusagi, S.; Hitomi, Y.; Kudo, T.; Tsuji, Y.; Yoshizawa, K.; Tanaka, K. Stacking of a Cofacially Stacked Iron Phthalocyanine Dimer on Graphite Achieved High Catalytic CH4 Oxidation Activity Comparable to That of pMMO. JACS Au 2023, 3, 823-833.
(70) Truong, M. A.; Funasaki, T.; Ueberricke, L.; Nojo, W.; Murdey, R.; Yamada, T.; Hu, S.; Akatsuka, A.; Sekiguchi, N.; Hira, S.; Xie, L.; Nakamura, T.; Shioya, N.; Kan, D.; Tsuji, Y.; Iikubo, S.; Yoshida, H.; Shimakawa, Y.; Hasegawa, T.; Kanemitsu, Y.; Suzuki, T.; Wakamiya, A. Tripodal Triazatruxene Derivative as a Face-On Oriented Hole-Collecting Monolayer for Efficient and Stable Inverted Perovskite Solar Cells. J. Am. Chem. Soc. 2023, 145, 7528-7539.
(71) Okazawa, K.; Tsuji, Y.; Yoshizawa, K. Frontier Orbital Views of Stacked Aromaticity. J. Phys. Chem. A 2023, 127, 4780-4786.
(72) Tsuji, Y.; Yoshioka, Y.; Okazawa, K.; Yoshizawa, K. Exploring Metal Nanocluster Catalysts for Ammonia Synthesis Using Informatics Methods: A Concerted Effort of Bayesian Optimization, Swarm Intelligence, and First-Principles Computation. ACS Omega 2023, 8, 30335–30348.
(73) Tsuji, Y.; Okazawa, K.; Yoshizawa, K. Hückel Molecular Orbital Analysis for Stability and Instability of Stacked Aromatic and Stacked Antiaromatic Systems. J. Org. Chem. 2023, 88, 14887-14898.
(74) Uwabe, T.; Sumiya, Y.; Tsuji, Y.; Nakamura, S.; Yoshizawa, K. Elucidating the Effects of Chemisorbed Water Molecules on the Adhesive Interactions of Epoxy Resin to γ-Alumina Surfaces. Langmuir 2023, 39, 18537-18547.
(75) Nakatani, M.; Fukamachi, S.; Solís-Fernández, P.; Honda, S.; Kawahara, K.; Tsuji, Y.; Sumiya, Y.; Kuroki, M.; Li, K.; Liu, Q.; Lin, Y.-C.; Uchida, A.; Oyama, S.; Ji, H. G.; Okada, K.; Suenaga, K.; Kawano, Y.; Yoshizawa, K.; Yasui, A.; Ago, H. Ready-to-Transfer Two-Dimensional Materials Using Tunable Adhesive Force Tapes. Nat. Electron. 2024, 7, 119-130.
(76) Tsuji, Y. Molecular Understanding of the Distinction between Adhesive Failure and Cohesive Failure in Adhesive Bonds with Epoxy Resin Adhesives. Langmuir 2024, 40, 7479–7491.
(77) Saeki, S.; Kawaguchi, D.; Tsuji, Y.; Yamamoto, S.; Yoshizawa, K.; Tanaka, K. Electronic Interaction of Epoxy Resin with Copper at Adhered Interface. Langmuir 2024, 40, 9725–9731.
(78) Tsuji, Y.; Yamamoto, S.; Kamakura, Y.; Suppaso, C.; Tanaka, D.; Maeda, K. Mechanistic and Electronic Insights into Efficient Carbon Dioxide Reduction Driven by Visible Light Using a Coordination Polymer. ACS Appl. Energy Mater. 2024, 7, 4472–4483.
(79) Yamamoto, S.; Tsuji, Y.; Kuwahara, R.; Yoshizawa, K.; Tanaka, K. Effect of Condensed Water at an Alumina/Epoxy Resin Interface on Curing Reaction. Langmuir 2024, 40, 12613–12621.
(80) Iwai, Y.; Nakaya, M.; Tsuji, Y.; Le Ouay, B.; Ohba, M.; Ohtani, R. Giant Anisotropic Thermal Expansion of Copper-Cyanido Flat Layers with Flexible Copper Nodes. Chem. Commun. 2024, 60, 6512-6515.
(81) Kawashima, Y.; Tsuji, Y. Effects of Curing Agents on the Adhesion of Epoxy Resin to Copper: A Density Functional Theory Study. Langmuir 2024, 40, 12622–12631.
(82) Shrestha, A.; Sumiya, Y.; Okazawa, K.; Tsuji, Y.; Yoshizawa, K. Density Functional Theory Study of Adhesion Mechanism between Epoxy Resins Cured with 4,4′-Diaminodiphenyl Sulfone and 4,4′-Diaminodiphenylmethane and Carboxyl Functionalized Carbon Fiber. Langmuir 2024, 40, 21573–21586.
(83) Tsuji, Y.; Okazawa, K.; Tatsumi, T.; Yoshizawa, K. σ Interference: Through-Space and Through-Bond Dichotomy. J. Am. Chem. Soc. 2024, 146, 32506–32518.
(84) Nakamura, K.; Takahashi, T.; Hosomi, T.; Tanaka, W.; Yamaguchi, Y.; Liu, J.; Kanai, M.; Tsuji, Y.; Yanagida, T. Van der Waals Interactions between Nonpolar Alkyl Chains and Polar Oxide Surfaces Prevent Catalyst Deactivation in Aldehyde Gas Sensing. Nat Commun 2024, 15, 9211.
(85) Shi, Y.; Kimura, S.; Iwai, Y.; Tsuji, Y.; Ouay, B. L.; Ohba, M.; Ohtani, R. Experimental and Theoretical Investigation of Anisotropic Proton Conduction in Two-Dimensional Metal–Organic Frameworks. Inorg. Chem. 2024, 63, 22194–22202.
(86) Fujisaki, T.; Tsuji, Y.; Tu, P. H.; Doan, T. C. D.; Rocabado, D. S. R.; Staykov, A. T.; Yashiro, K.; Shiratori, Y. Investigating Ni Nanoparticles on CeO2 for Methane Dissociation: A Comparative Study of Theoretical Calculations and Experimental Insights. Phys. Chem. Chem. Phys. 2025, 27, 5024-5036.
(87) Toki, Y.; Okada, K.; Fukatsu, A.; Tsuji, Y.; Takahashi, M. Solvato/Vapochromism‐Based Alcohol Sensing through Metal–Organic Framework Thin Films with Coordinatively Unsaturated Metal Sites. Small Sci. 2025, 2400634.
(88) Kusumoto, S.; Masuda, S.; Suzuki, R.; Tachibana, M.; Shimabukuro, M.; Kobayashi, M.; Ogiwara, N.; Uchida, S.; Fukui, T.; Tsuji, Y.; Okamura, M.; Hikichi, S.; Kim, Y.; Koide, Y. Flexible Organic–Inorganic Hybrid Crystals of Tin (IV) Chloride and Naphthalenediimide: Exploring Elasticity, Mechanochromism, and Photothermal Conversion. J. Mater. Chem. C 2025, 13, 8470-8478.
(89) Song, D.; Liu, X.; Wu, Y.; Quan, Q.; Tsuji, Y.; Liu, X.; Saito, H.; Ihara, S.; Dai, L.; Liang, X.; Yanagida, T.; Ho, J. C.; Yip S. P. Optimizing d–p Orbital Hybridization by Tuning High-Entropy Spinel Oxides for Enhanced Alkaline OER Efficiency. J. Mater. Chem. A 2025, 13, 13295-13304.
(90) Tsuji, Y.; Ohtani, R. Rectified Water Migration Behavior in the Noncentrosymmetric Channels of a Ferroelectric Proton Conductor. Inorg. Chem. 2025, 64, 3868–3874.
(91) Sekiguchi, N.; Tsuji, Y.; Truong, M. A.; Wakamiya, A.; Iikubo, S. Optimization of Band Alignment by Organic Molecules for Perovskite Solar Cells. J. Phys. Chem. C 2025, 129, 8500–8508.
(92) Okazawa, K.; Tsuji, Y.; Yoshizawa, K. Understanding the Transition from Reversed to Conventional Conductance Decay in Single-Molecule Wires from the Effective Hamiltonian and Frontier Orbital Perspective. Bull. Chem. Soc. Jpn. 2025, 98, uoaf040. (Selected as BCSJ Award)
(93) Kusumoto, S.; Nagasawa, S.; Suzuki, R.; Tachibana, M.; Tsuji, Y.; Zenno, H.; Nakashima, Y.; Hayami, S.; Kim, Y.; Koide, Y. Ferromagnetic and Plastically Deformable Organic–Inorganic Hybrid Crystal: (C7H9NH3)2CuCl4. Chem. Commun. 2025, 61, 10303-10306.
(94) Song, Y.; Tsuji, Y.; Sugimoto, K.; Kikuchi, T.; Shi, Y.; Murakami, Y.; Hiramatsu, K.; Le Ouay, B.; Ohba, M.; Ohtani, R. A Ferroelectric Proton Conductor with Colossal Polarization Induced by In-Plane Symmetry Breaking in a Two-Dimensional Coordination Polymer. Chem. Sci. 2025, 16, 13413-13421.
(95) Iwai, H.; Tsuji, Y. First-Principles Calculation on the Adsorption of Ethylene-Acrylic Acid Molecules on Chromium Oxide Surfaces. ACS Omega 2025, 10, 29578–29591.
(96) Amamoto, Y.; Koganemaru, C.; Kojio, K.; Takahara, A.; Yamamoto, S.; Okazawa, K.; Tsuji, Y.; Aritake, T.; Terayama, K. A Machine Learning Approach to Designing and Understanding Tough, Degradable Polyamides. npj Comput. Mater. 2025, 11, 198.
(97) Thakur, N.; Ren, Y.; Kumar, M.; Uchiyama, T.; Fujita, M.; Arima, I.; Ishida, M.; Wu, Y.; Tsuji, Y.; Imai, H.; Matsumoto, M.; Zhuang, Y.; Yamamoto, K.; Matsunaga, T.; Ohara, K.; Matsumoto, M.; Orikasa, Y.; Kuroda, Y.; Mitsushima, S.; Uchimoto, Y. Identifying Active Sites of IrOx Catalysts for OER: A Combined Operando XAS, SEIRAS, and Theoretical Study. J. Am. Chem. Soc. 2025, 147, 30613–30625.
(98) Lei, W.; Hosomi, T.; Nekita, S.; Tsuji, Y.; Honda, H.; Liu, J.; Tanaka, W.; Takahashi, T.; Okuyama, T.; Hata, S.; Yanagida, T. Slow Transition Processes to Chemisorption on Oxide Surfaces Discriminate Vapor Aliphatic Carboxylic Acid Homologues. ACS Sens. 2025, 10, 9276–9284.
(99) Iwai, Y.; Kimura, S.; Nakaya, M.; Nakane, T.; Kawamoto, A.; Kurisu, G.; Tsuji, Y.; Hirai, K.; Kimoto, K.; Cretu, O.; Takeiri, F.; Sugimoto, K.; Le Ouay, B.; Ohba, M.; Ohtani, R. Reversible and Massive Structural Transformation in Meltable Cyanido‐bridged Coordination Polymer Crystals. Chem. Eur. J. 2025, 31, e02640.
(100) Ueno, T.; Tsuji, Y. Discovery of Stable Short-Range Order in High-Entropy Oxides Assisted with Bayesian Optimization. J. Chem. Theory Comput. 2025, 21, 11697–11709.
(101) Dai, L.; Tsuji, Y.; Iwai, H.; Quan, Q.; Song, D.; Liu, X.; Liu, J.; Yanagida, T.; Ho, J. C.; Yip, S. P. Co3O4-FeOOH as a Heterojunction Electrocatalyst for Highly-Efficient Hydrazine-Assisted Water Electrolysis and Pollutant Degradation. Appl. Surf. Sci. 2026, 721, 165458.
(102) Boro, B.; Biswas, C.; Vuong, T. H.; Nandy, S.; Shrotri, A.; Tsuji, Y.; Rabeah, J.; Mondal, J. Navigating the Bio‐Inspired Structure‐Function Landscape: Spectroscopy Driven Finding of Hidden Radical Oxidation in Co‐porphyrinic Porous Organic Polymer. Small Methods 2026, 10, e01981.
(103) Iwamoto, S.; Akiyoshi, R.; Nakasone, S.; Suppaso, C.; Okazaki, M.; Kamiya, K.; Tsuji, Y.; Tanaka, D.; Maeda, K. Substituent-Position-Dependent Electrochemical CO2 Reduction Activity of Pb–S-Based Coordination Polymers. Chem. Mater. 2026, 38, 1496–1504.
(104) Kashiwaya, S.; Myakala, S. N.; Nekita, S.; Tsuji, Y.; Niu, Y.; Liu, X.; Qin, L.; Sharma, M.; Zakharov, A.; Hultman, L.; Eder, D.; Saito, H.; Cherevan, A.; Rosen, J. Facet‐Selective Electrostatic Assembling of 2D MXene onto Anisotropic Single‐Crystal Metal Oxides for Enhanced Photocatalysis. Adv. Mater. 2026, 38, e19087.
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