Yuta Tsuji, Ph.D.

Kyushu University
Faculty of Engineering Sciences
Professor
Doctor of Engineering

Research Fields: Theoretical Chemistry, Computational Chemistry, Quantum Chemistry

Research Achievements (Google Scholar)

Education

March 2005 — Graduated from Oita Prefectural Usuki High School.

April 2005 — Entered the Department of Materials Science and Engineering, Faculty of Engineering, Kyushu University.

April 2006 — Advanced to the Functional Materials Chemistry Class, Applied Chemistry Course, Department of Materials Science and Engineering, Kyushu University.

March 2009 — Graduated from Kyushu University.

April 2009 — Entered the Master's Program, Department of Chemistry and Biochemistry, Graduate School of Engineering, Kyushu University.

March 2011 — Completed the Master's Program at the same graduate school.

April 2011 — Entered the Doctoral Program, Department of Chemistry and Biochemistry, Graduate School of Engineering, Kyushu University.

March 2013 — Completed the Doctoral Program in a shortened period (Professor Kazunari Yoshizawa).

Professional Experience

April 2009 – February 2010 — Teaching Assistant, Graduate School of Engineering, Kyushu University.

April 2011 – March 2013 — Research Fellow (DC1), Japan Society for the Promotion of Science (JSPS).

April 2013 – March 2014 — Research Fellow (PD), Japan Society for the Promotion of Science (JSPS).

May 2013 – March 2016 — Postdoctoral Research Associate, Department of Chemistry, Cornell University, USA (Professor Roald Hoffmann).

April 2014 – March 2016 — JSPS Postdoctoral Fellow for Research Abroad.

April 2016 – July 2016 — Specially Appointed Assistant Professor, Institute for Materials Chemistry and Engineering, Kyushu University.

August 2016 – December 2017 — Assistant Professor, Education Center for Global Leaders in Molecular Systems for Devices, Kyushu University.

January 2018 – February 2022 — Assistant Professor, Institute for Materials Chemistry and Engineering, Kyushu University.

March 2022 – March 2026 — Associate Professor, Faculty of Engineering Sciences, Kyushu University.

April 2026 – Present — Professor, Faculty of Engineering Sciences, Kyushu University.

Membership in Academic Societies

The Chemical Society of Japan; Japan Society for Molecular Science; Society of Theoretical Chemistry, Japan; American Chemical Society; Society of Computer Chemistry, Japan; The Adhesion Society of Japan; Catalysis Society of Japan.

Awards and Honors

(1) Kyushu University Student Award (Outstanding Academic Achievement), March 2009.

(2) Certification of Full Exemption from Repayment of the Type I Graduate School Scholarship on the Basis of Particularly Outstanding Achievements, Japan Student Services Organization (JASSO), May 2011.

(3) Fujitsu Poster Prize, 7th Congress of the International Society for Theoretical Chemical Physics, September 2011.

(4) Research Proposal Award in Future Molecular Systems Science, Kyushu University Global COE Program, February 2012.

(5) BCSJ Award (Vol. 85, No. 6), The Chemical Society of Japan, June 2012. “Molecular understanding of the adhesive force between a metal oxide surface and an epoxy resin: Effects of surface water.”

(6) 1st Kenichi Fukui Encouragement Award, Fukui Institute for Fundamental Chemistry, Kyoto University, January 2017. “Development of Molecular Electronics Based on Quantum Interference Phenomena Grounded in Theoretical Chemistry Research.”

(7) Outstanding Presentation Award of the Japan Society for Molecular Science, 13th Annual Meeting of the Japan Society for Molecular Science (Nagoya), 2019, November 2019. “Theoretical Study of the Electronic Structures of Lithium Tetrelides.”

(8) 11th New Chemical Technology Research Encouragement Award, Japan Association for Chemical Innovation, June 2022. “Exploration of Catalytic Materials Using Computational Science and Information Science.”

(9) 15th Encouragement Award of the Japan Society for Molecular Science, Japan Society for Molecular Science, September 2022. “Theoretical Study of Surface Reactions from a Molecular Science Perspective.”

(10) 4th Encouragement Award of the Society of Theoretical Chemistry, Japan, May 2023. “Understanding Material Properties Based on the Topology of Chemical Bonds.”

(11) BCSJ Award (Vol. 98, No. 5), The Chemical Society of Japan, May 2025. “Understanding the transition from reversed to conventional conductance decay in single-molecule wires from the effective Hamiltonian and frontier orbital perspective.”

Invited Lectures and Talks

(1) “Development of Highly Efficient Solar Cells Using the Reaction Center Complex of Photosynthetic Bacteria,” The Global COE Joint Symposium 2011, Fukuoka, February 2012.

(2) “Understanding the Quantum Interference Based on Zeroth Green’s Function,” Quantum Interference Network: Copenhagen Workshop, Copenhagen, July 2015.

(3) “Orbital-Based and Matrix-Based Understanding of Quantum Interference,” International Workshop on: Charge, Heat and Energy Transport in Molecular Junctions, Copenhagen, August 2015.

(4) “Close Relation between Molecular Conductance and Diradical Existence,” The 4th International Symposium for Young Chemists on Stimuli-Responsive Chemical Species for the Creation of Functional Molecules, Osaka, December 2016.

(5) “Development of Molecular Electronics Based on Quantum Interference Phenomena Grounded in Theoretical Chemistry Research,” 14th Symposium of the Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto, January 2017.

(6) “Frontiers of Materials Research Using Quantum Mechanics,” 3rd Global Leader Development Seminar, FY2017, Fukuoka, August 2017.

(7) “Frontier Orbital Perspective for Electron Transport in Alternant and Nonalternant Hydrocarbons,” International Congress on Pure & Applied Chemistry (ICPAC) 2018, Cambodia, March 2018.

(8) “Materials Exploration Based on Crystal Structure Prediction Methods and First-Principles Calculations,” 1st Materials and Information Science Seminar, Tokyo, July 2018.

(9) “Exploration of Novel Electride Materials,” Special Lecture Meeting of the DV-Xα Research Association, FY2019, Fukuoka, December 2019.

(10) “Control of Activation Energies by Mixed Anions,” 2nd Mixed-Anion Web Seminar, Online, July 21, 2020.

(11) “Theoretical Study of Adhesive Interfaces Using Quantum Chemical Calculations,” Lecture Meeting Organized by Young Researchers of the Western Branch of the Adhesion Society of Japan, Online, January 26, 2021.

(12) “Orbital Theory of Catalytic Reactions on Solid Surfaces,” Theoretical Chemistry of Condensed Systems 2021, Kyoto University Katsura Campus, March 26, 2021.

(13) “Theoretical Study of Adhesive Interfaces in Electronics,” 70th Symposium on Macromolecules, Online, September 7, 2021.

(14) “Reactivity and Properties of Metal Clusters,” International Conference on Discrete Geometric Analysis for Materials Design, Online, September 29, 2021.

(15) “Theoretical Study of Reactions and Properties of Metal Clusters,” Catalysis Informatics Research Meeting 2021, Online, October 15, 2021.

(16) “Materials Analysis and Exploration Using Information Science Methods,” 10th Information Science Seminar of the Faculty of Engineering Sciences, Online, November 25, 2021.

(17) “Materials Analysis Using Chemical Graph Theory,” 15th Interdisciplinary Research Meeting on Condensed Matter Science, Online, November 26, 2021.

(18) “Understanding Surface Geometries Using Moments,” Annual Meeting of the Japan Society for Industrial and Applied Mathematics 2022, Online, September 9, 2022.

(19) “Understanding Adsorption Site Preference Based on the Topology of the Adsorption Interface,” International Congress on Pure & Applied Chemistry Kota Kinabalu (ICPAC KK) 2022, Online, November 22, 2022.

(20) “Orbital Principles Governing Interactions between Solids and Molecules,” 1st Supra-Ceramics Research Lecture Meeting (Annual Meeting of the Ceramic Society of Japan 2023), Kanagawa, March 8, 2023.

(21) “Application of Information Science Methods to Materials Science,” 103rd Spring Annual Meeting of the Chemical Society of Japan (2023), Co-Creation of Innovation Program (CIP), “New Trends in Materials Informatics and Their Practical Applications,” Chiba, March 23, 2023.

(22) “Understanding adsorption site selectivity based on chemical bond topology,” International Symposium on the Frontiers of Functional Inorganic Materials Research, Fukuoka, May 29, 2023.

(23) “Exploration of Catalytic Materials Using Computational Science and Information Science,” Study Meeting of the Computer Chemistry Subcommittee, Advanced Chemistry and Materials Technology Division, Japan Association for Chemical Innovation, Tokyo, May 30, 2023.

(24) “Theoretical Study of Surface Reactions from a Molecular Science Perspective,” 17th Annual Meeting of the Japan Society for Molecular Science 2023 (Osaka), Osaka, September 13, 2023.

(25) “Orbital Theory of Heterogeneous Catalytic Reactions,” Theoretical Design of Materials: First-Principles Calculations and Machine Learning, Shimane, October 18, 2023.

(26) “Topological Aspect of Adsorption Site Selectivity on Metal Surfaces,” iTHEMS Theoretical Physics Seminar, Saitama, October 24, 2023.

(27) “Theoretical Study of Coordination Polymer Photocatalyst,” The 2nd Symposium on Materials Chemistry for New Properties and Functions, Tokyo, December 5, 2023.

(28) “Understanding Material Properties Based on the Topology of Chemical Bonds,” 26th Symposium on Theoretical Chemistry, Ibaraki, May 22, 2024.

(29) “Theoretical Study of Interactions between Surfaces and Molecules,” Lecture at the Science & Innovation Center, Mitsubishi Chemical Corporation, Kanagawa, June 17, 2024.

(30) “Theoretical Approach to Coordination Polymer Photocatalysis,” ICPAC Mongolia 2024, Online, August 29, 2024.

(31) “Applications of Graph Theory to Chemistry,” Establishment of New Construction Methods for Expander Graphs and Their Applications 3, Fukuoka, September 10, 2024.

(32) “Theoretical Study of Surface Reactions from a Molecular Science Perspective,” 18th Taiwan-Japan Joint Symposium on Catalysis, Fukuoka, January 10, 2025.

(33) “Applications of Computational Science and Information Science in Catalytic Materials Exploration,” Supercomputer Workshop 2024, Aichi, January 15, 2025.

(34) “Exploration of the Origins of Quantum Interference,” the 11th Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC11), Hyogo, April 21, 2025.

(35) “Theoretical Analysis of Adhesive Interfaces Using First-Principles Calculations,” 5th Meeting of Adhesive Interface Science Research Group, Part IX, Online, August 1, 2025.

(36) “Theoretical Surface Calculations for Light-Related Supra-Ceramics,” Photochemistry Symposium 2025, Tokyo, September 4, 2025.

(37) “Search for Stable Structures of High-Entropy Oxides Using Bayesian Optimization,” 1st Technical College Collaboration Seminar, FY2025, Fukuoka, October 18, 2025.

(38) “Exploration and Characterization of Electrides in Lithium-Rich Compounds,” MRM2025, Kanagawa, December 10, 2025.

(39) “Electronic Structure Theory of Molecular–Solid Interfaces,” 2nd Director-Invited Research Meeting of the Institute for Molecular Science: “Pioneering New Molecular Science through Electronic Structure Theory,” Aichi, June 23, 2026.

(40) “Understanding Catalytic Reaction Mechanisms Based on Electronic Structure Calculations,” 138th Symposium on Catalysis, Kumamoto, September 11, 2026.

(41) “Analysis of CO₂ Reduction Reaction Pathways Based on Electronic Structure Calculations,” New Frontiers in Chemical Reaction Pathway Exploration 2026, Shimane, September 14, 2026.

Keynote Lectures

(1) “A Molecular-Level Picture of Adhesive Interfaces Based on Quantum Chemical Calculations,” 18th Industrial Workshop of the Adhesion and Joining Technology Consortium, Online, November 10, 2022.

(2) “Application of Graph Theory to Surface Science,” 70th Annual Meeting of Taiwan Institute of Chemical Engineers, Taipei, December 10, 2023.

(3) “Materials Research Using Quantum Mechanics,” University Advancement Seminar, FY2025 (Kyushu University Course, Online), Online, August 30, 2025.

Review Articles and Commentaries

(1) Semoto, T.; Tsuji, Y.; Yoshizawa, K. “Molecular Theory of Adhesion at Metal–Resin Interfaces.” Journal of the Adhesion Society of Japan, 2012, 48, 144–149.

(2) Hoffmann, R.; Tsuji, Y. (trans.). “Tensions in Modern Chemistry: Theory and Application, Academia and Industry.” Kagakushi Kenkyu (Studies in the History of Chemistry), 2017, 44, 150–157.

(3) Kamachi, T.; Saito, M.; Tsuji, Y.; Yoshizawa, K. “Informatics for Methane Activation.” J. Comput. Chem. Jpn. 2017, 16, 147–148.

(4) Tsuji, Y.; Estrada, E.; Movassagh, R.; Hoffmann, R. Quantum Interference, Graphs, Walks, and Polynomials. Chem. Rev. 2018, 118, 4887–4911.

(5) Tsuji, Y. “[Chemistry in 2019] <Featured Paper> Creating the Ultimate Insulating Molecule.” Kagaku (Chemistry), 2019 issue (Vol. 74), pp. 61–62; Kagaku-Dojin, published December 18, 2018.

(6) Okazawa, K.; Tsuji, Y.; Yoshizawa, K. “Relationship between Electrical Conductance and Frontier Orbitals in Aromatic Single-Molecule Parallel Circuits.” J. Comput. Chem. Jpn. 2019, 18, 227–229.

(7) Tsuji, Y.; Saito, M.; Yoshizawa, K. Dynamics and Energetics of Methane on the Surfaces of Transition Metal Oxides. Direct Hydroxylation of Methane; Springer: Singapore, 2020; pp. 101–133.

(8) Tsuji, Y.; Okazawa, K.; Yoshizawa, K. “Theoretical Study of Methane Activation on Metal Oxide Surfaces.” In Catalysis Yearbook: Trends and Prospects in Catalysis Technology 2020; Catalysis Society of Japan, published April 10, 2020; pp. 116–126.

(9) Yoshida, M.; Saito, M.; Tsuji, Y.; Kamachi, T.; Yoshizawa, K. “Catalysis Informatics for Methane Activation on Alloy Surfaces.” In Fundamentals of Informatics and Frontiers of Research and Development for Materials and Process Development; CMC Research, published August 1, 2020; pp. 195–202. ISBN: 978-4-904482-84-1.

(10) Okazawa, K.; Tsuji, Y.; Yoshizawa, K. “Graph-Theoretical Study of the Electrical Conductance of Single-Molecule Junctions Containing Heteroatoms.” J. Comput. Chem. Jpn. 2020, 19, 158–160.

(11) Tsurumi, N.; Tsuji, Y.; Yoshizawa, K. “24. Molecular-Level Evaluation of Adhesive Interactions Using Quantum Chemical Calculations.” In Factors Governing Adhesion and Joining and Optimization Technologies; S&T Publishing, published February 5, 2021; pp. 157–166. ISBN: 978-4-907002-84-8.

(12) Tsuji, Y. “Exploration of Catalytic Materials Using Information Science Methods.” Special Feature 2, “Creation of New Materials through Materials Informatics”; MATERIAL STAGE, December 2022 issue, 22 (9), 51–57; Technical Information Institute Co., Ltd., published December 10, 2022. ISSN: 1346-3926.

(13) Sumiya, Y.; Tsuji, Y.; Uwabe, T.; Yoshizawa, K. “Comprehensive Analysis and Molecular Understanding of Tensile, Shear, and Peel Adhesive Force of Epoxy Resin Based on Quantum Chemical Calculations.” Journal of Japan Coating Technology Association (Toso Kogaku), 2023, 58 (3), 88–95; published March 2023.

(14) Tsuji, Y. Bond Activation and Formation on Inorganic Surfaces. In Comprehensive Inorganic Chemistry III, 3rd ed.; Reedijk, J., Poeppelmeier, K. R., Eds.; Elsevier, 2023; pp. 105–140.

(15) Tsuji, Y. “Analysis of Metal Clusters Based on a Graph-Theoretical Interpretation of the Lowest Occupied Molecular Orbital.” Special Feature “Mathematical Approaches to Understanding the Structures of Materials”; Vacuum and Surface Science, 2023, 66 (3), 158–163; published March 10, 2023.

(16) Takagaki, A.; Tsuji, Y.; Yoshizawa, K. “Chapter 1, Section 1, Subsection 7: Low-Temperature Selective Oxidation of Methane to Methanol by Platinum Oxide.” In Methane and Carbon Dioxide: Current Status and Prospects of Their Catalytic Chemical Conversion Technologies; CMC Research, published March 10, 2023; pp. 118–125. ISBN: 978-4-910581-36-1.

(17) Shiota, Y.; Tsuji, Y.; Yoshizawa, K. “Chapter 5, Section 1: Frontiers of Computational Science for Selective Methane Oxidation.” In Methane and Carbon Dioxide: Current Status and Prospects of Their Catalytic Chemical Conversion Technologies; CMC Research, published March 10, 2023; pp. 305–315. ISBN: 978-4-910581-36-1.

(18) Tsuji, Y.; Yoshida, M.; Yoshizawa, K.; Kamachi, T. Concepts of Computational Approach to Explore Heterogeneous Catalysts for Direct Methane Conversion. ChemCatChem 2023, 15, e20220148.

(19) Okazawa, K.; Tsuji, Y.; Yoshizawa, K. “Theoretical Study of the Conductance Properties of π-Stacked Single-Molecule Junctions Exhibiting Stacked Aromaticity.” J. Comput. Chem. Jpn. 2022, 21, 87–89.

(20) Tsuji, Y. “Theoretical Study of Surface Reactions from a Molecular Science Perspective.” Mol. Sci. 2023, 17, A0124.

(21) Tsuji, Y. “Understanding Material Properties Based on the Topology of Chemical Bonds.” Frontier 2024, 6, 10–18.

(22) Tsuji, Y.; Iwai, H. “A Roadmap for Theoretical Approaches to Outer-Sphere-Type Supra-Ceramics.” Ceramics 2024, 59, 469–472.

(23) Maeda, K.; Motohashi, T.; Ohtani, R.; Sugimoto, K.; Tsuji, Y.; Kuwabara, A.; Horike, S. Supra-Ceramics: A Molecule-Driven Frontier of Inorganic Materials. Sci. Technol. Adv. Mater. 2024, 25, 2416384.

(24) Okazaki, M.; Tsuji, Y.; Tanaka, D.; Kageyama, H.; Maeda, K. Anion-Controlled Inorganic Materials as Catalysts for Small-Molecule Conversion Reactions. ACS Appl. Mater. Interfaces 2025, 17, 24665–24674.

(25) Tsuji, Y. “Quantum Interference Phenomena in σ-Electron Systems.” Chemistry & Chemical Industry 2025, 78, 320.

(26) Tsuji, Y. “Application of Computational Science toward Nonoxidative Coupling of Methane on Metal Surfaces.” Catalysts & Catalysis 2026, 68, 69–75.

(27) Tsuji, Y. “How to Navigate the Search Space: Materials Development through Bayesian Optimization.” Gendai Kagaku (Modern Chemistry) 2026, July issue, 38.

Other Publications

(1) Tsuji, Y. “Interview with JSPS Fellows in the U.S.” JSPS SF Newsletter 2014, 35, 9.

(2) Tsuji, Y.; Morita, Y. “Exploring Various Possibilities through Theory and Computation.” JST News 2016, December issue, 9–10.

University Committee Service

(1) Branch LAN Administrator (Faculty of Engineering Sciences, Building I), AY 2022–present.

(2) Deputy Building Disaster Prevention Officer (Faculty of Engineering Sciences, Building I), AY 2022.

(3) Organizer, Information Science Seminar of the Faculty of Engineering Sciences, AY 2022–present.

(4) Member, Open Campus Special Committee, AY 2022–2023.

(5) Member, Preparatory Committee for the Establishment of a JD Program, AY 2022–present.

(6) Chair, Building I Management Association, AY 2023.

(7) Member, Public Relations Committee, Department of Interdisciplinary Engineering, AY 2023–present.

(8) Building I Inspection Assistant, AY 2023.

(9) Deputy Officer in Charge of Employment, Materials Science and Engineering Major, Interdisciplinary Graduate School of Engineering Sciences, AY 2024.

(10) Member, Data Compilation Committee, Materials Science and Engineering Major, Interdisciplinary Graduate School of Engineering Sciences, AY 2025.

(11) Chair, Public Relations Committee, Department of Interdisciplinary Engineering, AY 2025.

Service to Academic Societies and Related Organizations

(1) Organizing Committee Member, 12th Annual Meeting of the Japan Society for Molecular Science 2018 (Fukuoka), AY 2018.

(2) Organizing Committee Member, 51st Symposium on Oxidation Reactions 2018 (Fukuoka), AY 2018.

(3) Poster Award Judge, 23rd Symposium on Theoretical Chemistry, AY 2021.

(4) Organizing Committee Member, Catalysis Informatics Research Meeting 2021, AY 2021.

(5) Poster Award Judge, 16th Annual Meeting of the Japan Society for Molecular Science, AY 2022.

(6) Organizing Committee Member, Lecture Meeting Organized by Young Researchers of the Western Branch of the Adhesion Society of Japan, AY 2022.

(7) Organizing Committee Member, 45th Chemoinformatics Symposium, AY 2022.

(8) Member, Young Researchers Committee of the Adhesion Society of Japan, AY 2022–present.

(9) Editorial Board Member, Supra-Ceramics Newsletter, AY 2022–present.

(10) Poster Award Judge, 59th Joint Kyushu Meeting of Chemical Societies, AY 2022.

(11) Treasurer, Kyushu Branch of the Chemical Society of Japan, AY 2023.

(12) Executive Committee Member, Society of Theoretical Chemistry, Japan, AY 2023–present.

(13) Executive Committee Member, Western Japan Branch of the Catalysis Society of Japan, AY 2024–present.

(14) Organizing Committee Member, 27th Symposium on Theoretical Chemistry, AY 2024–present.

(15) Poster Award Judge, 18th Annual Meeting of the Japan Society for Molecular Science, AY 2024.

(16) Outstanding Presentation Award Judge, 18th Annual Meeting of the Japan Society for Molecular Science, AY 2024.

(17) Liaison Committee Member, Kyushu Branch of the Chemical Society of Japan.

(18) Organizer, Kuju Molecular Science Seminar 2026.

Courses Taught