Publications

Original Papers

1. "Multiple Vacancy Tuning on Octahedral Nickel Oxide Nanoparticle Sites for Liquid Fuel Oxidation Reactions", A. Murugadoss Arumugam, Gupta, Mukul Catherine, Tatsuya Joutsuka, submitted.

2. "Computational Evaluation of Molecular Binding on Metal Surfaces in Temperature Programmed Desorption: Accuracy of DFT Functionals and Neural Network Potentials", Tatsuya Joutsuka and Yoshiteru Itagaki, Journal of Computational Chemistry, 46, e70279 (2025). (Preprint: https://chemrxiv.org/engage/chemrxiv/article-details/68f39f77aec32c6568d36130)

3. "Reaction Mechanism of DME Carbonylation to Methyl Acetate over Cu-Mordenite: A Combined Experimental and DFT Study", Shohei Tada, So Nishikawa, Tetsuo Honma, Ryuji Kikuchi, Tatsuya Joutsuka, submitted.

4. "Synergistic effects of Au nanoparticles in SmFeO3-based p-type semiconductors for ethanol and toluene detection", Tatsuya Joutsuka,* Shinsuke Ishiguro, Kosei Kuryu, Masami Mori, Hiromichi Aono, Hiroyuki Yamaura, and Yoshiteru Itagaki,* Sens. Actuators B: Chem., 442, 138142 (2025). (Preprint: http://dx.doi.org/10.2139/ssrn.5257108)

5. "Facet-dependent polaron stability in photocatalysis by SrTiO3: A constrained DFT study", Tatsuya Joutsuka,* Phys. Chem. Chem. Phys., 27, 7954–7964 (2025). (Open Access, ChemRxiv DOI: 10.26434/chemrxiv-2025-rgvcd) 

6. "Understanding the active catalyst surface structure on Ru-doped Ni/CeO2 catalysts for CO2 methanation", Shohei Tada,* Shunsuke Ogata, So Nishikawa, Harune Yamaguchi, Yamato Nakashima, Tetsuo Honma, Hirotsugu Hiramatsu, Masahiko Nishijima, Tatsuya Joutsuka, Ryuji Kikuchi,* Int. J. Hydrog. Energy, 125, 202–213 (2025).

7. "High-Pressure in situ X-ray Absorption Fine Structure Measurements for Hydrogenation of CO2 to Methanol over Zn-Doped ZrO2", Shohei Tada,* Kazumasa Oshima, Tatsuya Joutsuka, Masahiko Nishijima, Ryuji Kikuchi, Tetsuo Honma,* Catal. Sci. Technol., 14, 5909-5917 (2024).

8. "Aerobic homocoupling of arylboronic acids using Cu-doped amorphous zirconia: Impact of catalyst amorphousness on reaction efficiency", Masaru Kondo,* Tatsuya Joutsuka,* Yamato Mori, Tetsuo Honma, Akira Miura, and Shohei Tada,* Catal. Sci. Technol., 14, 5545-5550 (2024).

9. "Difference in reaction mechanism between ZnZrOx and InZrOx for CO2 hydrogenation", Shohei Tada,* Yurika Ogura, Motohiro Sato, Akihiro Yoshida, Tetsuo Honma, Masahiko Nishijima, Tatsuya Joutsuka,* Ryuji Kikuchi*, Phys. Chem. Chem. Phys., 26, 14037–14045 (2024). (Open Access)

10. "Oxide Solid-Solution Catalysts with Good Redox Properties for Liquid Phase Reactions: A Review", Shohei Tada,* Tatsuya Joutsuka* and Masaru Kondo,* ChemCatChem, 16 (12) e202301367 (2024).

11. "Study of Cu-growth feature by selective low-pressure chemical vapor deposition using a CuI precursor", Gento Toyoda, Hikari Kikuchi, Satoshi Yamauchi,* Tatsuya Joutsuka, Takashi Fuse, and Yusuke Kubota, Jpn. J. Appl. Phys., 62 (SH), SH1002 (2023).

12. "Adsorption of CO2 on Amorphous and Crystalline Zirconia: A DFT and Experimental Study", Tatsuya Joutsuka* and Shohei Tada,* J. Phys. Chem. C, 127 (14), 6998–7008 (2023). (ChemRxiv DOI: 10.26434/chemrxiv-2023-502x8)

13. "Catalysis of surface dispersed Cu2+ species on t-ZrO2: square-planar Cu catalyzed cross-coupling of arylboronic acid and imidazole", Masaru Kondo,* Tatsuya Joutsuka,* Kakeru Fujiwara, Tetsuo Honma, and Shohei Tada,* Catal. Sci. Technol., 13 (7), 2247-2254 (2023). (Press release, マイナビニュースTECH+, つくばサイエンスニュース, 化学工業日報2023/4/12)

14. "Neutron crystallography and quantum chemical analysis of bilin reductase PcyA mutants reveal substrate and catalytic residue protonation states", Tatsuya Joutsuka,* Ryota Nanasawa, Keisuke Igarashi, Kazuki Horie, Masakazu Sugishima, Yoshinori Hagiwara, Kei Wada, Keiichi Fukuyama, Naomine Yano, Seiji Mori, Andreas Ostermann, Katsuhiro Kusaka, and Masaki Unno,* J. Biol. Chem., 299 (1), 102763 (2023). (Press release, 西日本新聞2023/1/28)

15. "Molecular Mechanism of Autodissociation in Liquid Water: Ab Initio Molecular Dynamics Simulations", Tatsuya Joutsuka,* J. Phys. Chem. B, 126 (24), 4565–4571 (2022). (ChemRxiv DOI: 10.26434/chemrxiv-2022-9t6vf-v2)

16. "Active Sites on ZnxZr1-xO2-x Solid Solution Catalysts for CO2-to-Methanol Hydrogenation", Shohei Tada,* Nagomu Ochiai, Hiroka Kinoshita, Mitsuhiro Yoshida, Natsumi Shimada, Tatsuya Joutsuka,* Masahiko Nishijima, Tetsuo Honma, Noriko Yamauchi, Yoshio Kobayashi, and Kenta Iyoki, ACS Catal., 12 (13), 7748–7759 (2022). (Press release, The Science News2022/07/15, 客観日本, Science Japan)

17. "Understanding the structure of Cu-doped MgAl2O4 for CO2 hydrogenation catalyst precursor using experimental and computational approaches", Tatsuya Joutsuka,* Ryu Hamamura, Kakeru Fujiwara, Tetsuo Honma, Masahiko Nishijima, and Shohei Tada,* Int. J. Hydrog. Energy, 47 (50), 21369–21374 (2022).

18. "Efficient Free-energy Calculation of Proton Transfer by Constrained Density Functional Theory and Geometrically Restrained Molecular Dynamics Simulation", Tatsuya Joutsuka* and Koji Ando, Chem. Lett., 50 (7), 1325–1328 (2021).

19. "Facet Dependence of Photocatalytic Activity in Anatase TiO2: Combined Experimental and DFT Study", Tatsuya Joutsuka,* Hiroto Yoshinari, and Satoshi Yamauchi,* Bull. Chem. Soc. Jpn., 94 (1), 106–111 (2021). (Open Access, Selected Paper, Inside Cover)

20. "Low-pressure chemical vapor deposition of Cu on Ru using CuI as precursor", Taiji Nishikawa, Kensuke Horiuchi, Tatsuya Joutsuka and Satoshi Yamauchi,* J. Cryst. Growth, 549, 125849 (2020).

21. "Constrained Density Functional Theory Molecular Dynamics Simulation of Deprotonation in Aqueous Silicic Acid", Tatsuya Joutsuka* and Koji Ando, J. Phys. Chem. B, 124 (38), 8323–8330 (2020).

22. "Low-pressure chemical vapor deposition of Cu on Ru substrate using CuI: Ab initio calculations", Tatsuya Joutsuka* and Satoshi Yamauchi, Chem. Phys. Lett., 741, 137108 (2020).

23. "Bulk Contributions Modulate the Sum-Frequency Generation Spectra of Water on Model Sea-Spray Aerosols", Sandeep K. Reddy, Raphael Thiraux, Bethany A. Wellen Rudd, Lu Lin, Tehseen Adel, Tatsuya Joutsuka, Franz M. Geiger, Heather C. Allen, Akihiro Morita, and Francesco Paesani,* Chem, 4 (7), 1629–1644 (2018).  (ChemRxiv DOI: 10.26434/chemrxiv.5743638.v1)

24. "Electrolyte and Temperature Effects on Third-Order Susceptibility in Sum-Frequency Generation Spectroscopy of Aqueous Salt Solutions", Tatsuya Joutsuka* and Akihiro Morita,* J. Phys. Chem. C, 122 (21), 11407–11413 (2018).

25. "Effects of Third-Order Susceptibility in Sum-Frequency Generation Spectra: A Molecular Dynamics Study in Liquid Water", Tatsuya Joutsuka, Tomonori Hirano, Michiel Sprik, and Akihiro Morita,* Phys. Chem. Chem. Phys., 20 (5), 3040–3053 (2018). (PCCP HOT Articles, featured by Advances in ENGINEERING (Press release),  Japanese commentary (p. 458) is available)

26. "Theoretical and Experimental Examination of SFG Polarization Analysis at Acetonitrile-Water Solution Surfaces", Kengo Saito, Qiling Peng, Lin Qiao, Lin Wang, Tatsuya Joutsuka, Tatsuya Ishiyama, Shen Ye, and Akihiro Morita,* Phys. Chem. Chem. Phys., 19 (13), 8941–8961 (2017).

27. "Efficient Computation of Difference Vibrational Spectra in Isothermal-Isobaric Ensemble", Tatsuya Joutsuka and Akihiro Morita,* J. Phys. Chem. B, 120 (43), 11229–11238 (2016).

28. "Improved Theory of Difference Vibrational Spectroscopy and Application to Water", Tatsuya Joutsuka and Akihiro Morita,* J. Chem. Theory Comput., 12 (10), 5026–5036 (2016).

29. “Vibrational Quantum Decoherence in Liquid Water”, Tatsuya Joutsuka, Ward H. Thompson, and Damien Laage,* J. Phys. Chem. Lett., 7 (4), 616–621 (2016).  (Open Access)

30. “Vibrational Spectroscopy and Relaxation of an Anharmonic Oscillator Coupled to Harmonic Bath”, Tatsuya Joutsuka* and Koji Ando, J. Chem. Phys., 134 (20), 204511 (2011).

31. “Dynamics of Proton Transfer and Vibrational Relaxation in Dilute Hydrofluoric Acid”, Tatsuya Joutsuka* and Koji Ando, J. Phys. Chem. A, 115 (5), 678–684 (2011).

32. “Hydration Structure in Dilute Hydrofluoric Acid”, Tatsuya Joutsuka* and Koji Ando, J. Phys. Chem. A, 115 (5), 671–677 (2011).

33. “Detecting the Dzyaloshinskii-Moriya Interaction by Means of Pulsed EPR Spectroscopy”, Tatsuya Joutsuka* and Yoshitaka Tanimura, Chem. Phys. Lett., 457 (1–3), 237–240 (2008).

Doctoral Thesis

Proton/Electron Transfer and Vibrational Relaxation in Solution and Protein

Master Thesis

Semiquantal analysis of vibrational relaxation and adiabatic hydrogen atom transfer

miscellaneous

1. "CO2水素化反応からの低級オレフィンのワンパス合成を可能とする二機能性触媒の開発", 多田昌平，伊與木健太，城塚達也, 触媒，2025年67巻 p. 30-35.

2. "ビリン還元酵素 PcyA の二つの変異体の吸収スペクトルおよび反応の変化とプロトン化状態との相関", 海野 昌喜，城塚 達也，杉島 正一，和田 啓，萩原 義徳，矢野 直峰，Andreas Ostermann，日下 勝弘, 波紋、2023年 33巻4号 p. 151-156.

3. "第一原理計算による界面における電荷移動メカニズムの解明", 城塚達也, アンサンブル、2022年 24 巻 3 号 p. 146-151.

4. "海外紹介「高等師範学校 École Normale Supérieure (ENS) 滞在記」", 城塚達也, アンサンブル、2015年 17 巻 4 号 p. 231-233.