2008.3  Chemical System Engineering, The University of Tokyo, BS
2010.3  Chemical System Engineering, The University of Tokyo,  MS
2013.3  Chemical System Engineering, The University of Tokyo, PhD
2013.4-2013.5 AIST, Japan, JSPS Research Fellow
2013.6 Osaka University, Research Associate

• First-principles calculations for charge transport of single molecular junctions
• Molecular dynamics simulation for surfaces/interfaces
• Organic spintronics

46. Three Sites Molecular Orbital Controlled Single-Molecule Rectifier based on Perpendicularly Linked Porphyrin-Imide Dyads
Murni Handayani, Hirofumi Tanaka, Shinichi Katayose, Tatsuhiko Ohto, Zhijin Chen, Ryo Yamada, Hirokazu Tada, and Takuji Ogawa
Nanoscale, in press.
45. Effects of cis-trans Conformation Between Thiophene Rings on Conductance of Oligothiophenes
Tatsuhiko Ohto, Takuya Inoue, Helen Stewart, Yuichi Numai, Yoshio Aso, Yutaka Ie, Ryo Yamada, and Hirokazu Tada
J. Phys. Chem. Lett. 10, 5292 (2019).
https://doi.org/10.1021/acs.jpclett.9b02059
44. Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water-Air Interface
Tatsuhiko Ohto, Mayank Dodia, Jianhang Xu, Sho Imoto, Fujie Tang, Frederik Zysk, Thomas D. Kuhne, Yasuteru Shigeta, Mischa Bonn, Xifan Wu, and Yuki Nagata
J. Phys. Chem. Lett. 10, 4914 (2019).
https://doi.org/10.1021/acs.jpclett.9b01983
43. Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interfaceNaveen Kumar Kaliannan, Andres Henao Aristizabal, Hendrik Wiebeler, Frederik Zysk, Tatsuhiko Ohto, Yuki Nagata, and Thomas D. Kühne
Mol. Phys. in press.
https://doi.org/10.1080/00268976.2019.1620358
42. Highly Planar and Completely Insulated Oligothiophenes: Effects of π-Conjugation on Hopping Charge TransportYutaka Ie, Yuji Okamoto, Takuya Inoue, Saori Tone, Takuji Seo, Yasushi Honda, Shoji Tanaka, See Kei Lee, Tatsuhiko Ohto, Ryo Yamada, Hirokazu Tada, and Yoshio Aso
J. Phys. Chem. Lett. 10, 3197 (2019).
https://doi.org/10.1021/acs.jpclett.9b00747
41. Structure and Dynamics of Water at the Water−Air Interface Using First Principles Molecular Dynamics Simulations II: Non-Local vs Empirical van der Waals Corrections
Mayank Dodia, Tatsuhiko Ohto, Sho Imoto, and Yuki Nagata
J. Chem. Theory Comput. 15, 3836 (2019).
https://doi.org/10.1021/acs.jctc.9b00253
40. Chemical dopants on edge of holey graphene accelerate electrochemical hydrogen evolution reaction
Akichika Kumatani, Chiho Miura, Hirotaka Kuramochi, Tatsuhiko Ohto, Mitsuru Wakisaka, Yuki Nagata, Hiroki Ida, Yasufumi Takahashi, Kailong Hu, Samuel Jeong, Jun-ichi Fujita, Tomokazu Matsue, Yoshikazu Ito
Adv. Sci. 6, 1900119 (2019).
https://doi.org/10.1002/advs.201900119
39. Boosting Electrochemical Water Splitting via Ternary NiMoCo Hybrid Nanowire Arrays
Kailong Hu, Mingxing Wu, Satoshi Hinokuma, Tatsuhiko Ohto, Mitsuru Wakisaka, Jun-ichi Fujita, and Yoshikazu Ito
J. Mater. Chem. A 7, 2156 (2019).
https://doi.org/10.1039/c8ta11250a
38. Structure and Dynamics of Water at the Water-Air Interface Using First Principles Molecular Dynamics Simulations within Generalized Gradient Approximation
Tatsuhiko Ohto, Mayank Dodia, Sho Imoto, and Yuki Nagata
J. Chem. Theory Comput. 15, 595 (2019).
https://doi.org/10.1021/acs.jctc.8b00567
37. Orientational Distribution of Free O-H Groups of Interfacial Water Is Exponential
Shumei Sun, Fujie Tang, Sho Imoto, Daniel R. Moberg, Tatsuhiko Ohto, Francesco Paesani, Mischa Bonn, Ellen H. G. Backus, and Yuki Nagata
Phys. Rev. Lett. 121, 246101 (2018).
https://doi.org/10.1103/PhysRevLett.121.246101
36. Single-molecule rectifiers based on voltage-dependent deformation of molecular orbitals in carbazole oligomers
Ryo Yamada, Ken Albrecht, Tatsuhiko Ohto, Keigo Minode, Kimihisa Yamamoto, and Hirokazu Tada
Nanoscale 10, 19818 (2018).
https://doi.org/10.1039/c8nr06049e
35. Large Hydrogen Bond Mismatch between TMAO and Urea Promotes Their Hydrophobic Association
Wen Jun Xie, Seoncheol Cha, Tatsuhiko Ohto, Wataru Mizukami, Yuezhi Mao, Manfred Wagner, Mischa Bonn, Johannes Hunger, and Yuki Nagata
Chem 4, 2615 (2018).
https://doi.org/10.1016/j.chempr.2018.08.020
34. Graphene Layer Encapsulation of Non-Noble Metal Nanoparticles as Acid-Stable Hydrogen Evolution Catalysts
Kailong Hu, Tatsuhiko Ohto, Linghan Chen, Jiuhui Han, Mitsuru Wakisaka, Yuki Nagata, Jun-ichi Fujita, and Yoshikazu Ito
ACS Energy Letters 3, 1539 (2018).
https://doi.org/10.1021/acsenergylett.8b00739
33. Structure and Dynamics of Water at Water-Graphene and Water-Hexagonal Boron Nitride Sheet Interfaces Revealed by Ab Initio Sum-Frequency Generation Spectroscopy
Tatsuhiko Ohto, Hirokazu Tada, and Yuki Nagata
Phys. Chem. Chem. Phys. 20, 12979 (2018).
https://doi.org/10.1039/c8cp01351a
32. Cooperation between holey graphene and NiMo alloy for hydrogen evolution in an acidic electrolyte
Yoshikazu Ito, Tatsuhiko Ohto, Daisuke Hojo, Mitsuru Wakisaka, Yuki Nagata, Linghan Chen, Kailong Hu, Masahiko Izumi, Jun-ichi Fujita, and Tadafumi Adschiri
ACS Catal. 8, 3579 (2018).
https://doi.org/10.1021/acscatal.7b04091
31. Aggregation-Induced Emission Enhancement from Disilane-Bridged Donor−Acceptor−Donor Luminogens Based on the Triarylamine Functionality
Tsukasa Usuki, Masaki Shimada, Yoshinori Yamanoi, Tatsuhiko Ohto, Hirokazu Tada, Hidetaka Kasai, Eiji Nishibori, Hiroshi Nishihara
ACS Appl. Mater. Interfaces 10, 12164 (2018).
https://doi.org/10.1021/acsami.7b14802
30. Definition of Free O-H Groups of Water at the Air-Water Interface
Fujie Tang, Tatsuhiko Ohto, Taisuke Hasegawa, Wen Jun Xie, Limei Xu, Mischa Bonn, Yuki Nagata
J. Chem. Theory Comput. 14, 357 (2018).
https://doi.org/10.1021/acs.jctc.7b00566
29. Magnetic Field Effect on Pentacene-Doped Sexithiophene Diodes
Song-Toan Pham, Marine Fayolle, Tatsuhiko Ohto, Hirokazu Tada
Appl. Phys. Lett. 111, 203303 (2017).
https://doi.org/10.1063/1.5006547
28. Analysis of Single Molecule Conductance of Heterogeneous Porphyrin Arrays by Partial Transmission Probabilities
Takashi Tamaki, Tatsuhiko Ohto, Ryo Yamada, Hirokazu Tada, and Takuji Ogawa
Chem. Select. 2, 7484 (2017).
https://doi.org/10.1002/slct.201701015
27. Highly Luminescent 2D-type Slab Crystals Based on a Molecular Charge-Transfer Complex as Promising Organic Light-Emitting Transistor Materials
Sang Kyu Park, Jin Hong Kim, Tatsuhiko Ohto, Ryo Yamada, Andrew Jones, Dong Ryeol Whang, Illhun Cho, Sangyoon Oh, Jeffrey Hong, Ji Eon Kwon, Jong H. Kim, Yoann Olivier, Roland Fischer, Roland Resel, Johannes Gierschner, Hirokazu Tada, Soo Young Park
Adv. Mater. 29, 1701346 (2017).
https://doi.org/10.1002/adma.201701346
26. Multi-functional Octamethyltetrasila[2.2]cyclophanes: Conformational Variations, Circularly Polarized Luminescence, and Organic Electroluminescence
Masaki Shimada, Yoshinori Yamanoi, Tatsuhiko Ohto, Song-Toan Pham, Ryo Yamada, Hirokazu Tada, Kenichiro Omoto, Shohei Tashiro, Mitsuhiko Shionoya, Mineyuki Hattori, Keiko Jimura, Shigenobu Hayashi, Hikaru Koike, Munekata Iwamura, Koichi Nozaki, Hiroshi Nishihara
J. Am. Chem. Soc. 139, 11214 (2017).
https://doi.org/10.1021/jacs.7b05671
25. Electrochemical TERS Elucidates Potential-Induced Molecular Reorientation of Adenine/Au(111)
Natalia Martín Sabanés, Tatsuhiko Ohto, Denis Andrienko, Yuki Nagata, and Katrin F. Domke
Angew. Chem. Ind. Ed. 56, 9796 (2017).
https://doi.org/10.1002/anie.201704460
24. Chemisorbed and Physisorbed Water at the TiO2/Water Interface
Saman Hosseinpour, Fujie Tang, Fenglong Wang, Ruth Livingstone, Simon Schlegel, Tatsuhiko Ohto, Mischa Bonn, Yuki Nagata, and Ellen H. G. Backus
J. Phys. Chem. Lett. 8, 2195 (2017).
https://doi.org/10.1021/acs.jpclett.7b00564
23. Trimethylamin-N-oxide: Hydration structure, surface activity, and biological function viewed by vibrational spectroscopy and molecular dynamics simulations
Tatsuhiko Ohto, Johannes Hunger, Ellen H. G. Backus, Wataru Mizukami, Mischa Bonn, and Yuki Nagata
Phys. Chem. Chem. Phys. 19, 6909 (2017).
https://doi.org/10.1039/C6CP07284D
22. π⁺-π⁺ stacking of imidazolium cations enhances molecular layering of room temperature ionic liquid at their interfaces
Fujie Tang, Tatsuhiko Ohto, Taisuke Hasegawa, Mischa Bonn, and Yuki Nagata
Phys. Chem. Chem. Phys. 19, 2850 (2017).
https://doi.org/10.1039/c6cp07034e
21. Enhancement of Carrier Mobility through Deformation Potential in Metal-Containing Insulated Molecular Wires
Tatsuhiko Ohto, Hiroshi Masai, Jun Terao, Wakana Matsuda, Shu Seki, Yasushi Tsuji, and Hirokazu Tada
J. Phys. Chem. C 120, 26637 (2016).
https://doi.org/10.1021/acs.jpcc.6b08557
20. Unveiling the amphiphilic nature of TMAO by vibrational sum frequency generation spectroscopy
Tatsuhiko Ohto, Ellen H. G. Backus, Wataru Mizukami, Johannes Hunger, Mischa Bonn, and Yuki Nagata
J. Phys. Chem. C 120, 17435 (2016).
https://doi.org/10.1021/acs.jpcc.6b04852
19. Molecular Modeling of Water Interfaces: From Molecular Spectroscopy to Thermodynamics
Yuki Nagata, Tatsuhiko Ohto, Ellen H. G. Backus, and Mischa Bonn
J. Phys. Chem. B 120, 3785 (2016).
https://doi.org/10.1021/acs.jpcb.6b01012
18. Surface tension of ab initio liquid water at the water-air interface
Yuki Nagata, Tatsuhiko Ohto, Mischa Bonn, and Thomas D. Kühne
J. Chem. Phys. 144, 204705 (2016).
https://doi.org/10.1063/1.4951710
17. Lipid carbonyl groups terminate the hydrogen bond network of membrane-bound water
Tatsuhiko Ohto, Ellen H. G. Backus, Cho-Shuen Hsieh, Marialore Sulpizi, Mischa Bonn, and Yuki Nagata
J. Phys. Chem. Lett. 6, 4499 (2015).
https://doi.org/10.1021/acs.jpclett.5b02141
16. Toward ab initio molecular dynamics modeling for sum-frequency generation spectra; An efficient algorithm based on surface-specific velocity-velocity correlation function
Tatsuhiko Ohto, Kota Usui, Taisuke Hasegawa, Mischa Bonn, and Yuki Nagata
J. Chem. Phys. 143, 124702 (2015).
https://doi.org/10.1063/1.4931106
15. The surface roughness, but not the water molecular orientation varies with temperature at the water-air interface
Yuki Nagata, Taisuke Hasegawa, Ellen H. G. Backus, Kota Usui, Seiji Yoshimune, Tatsuhiko Ohto, and Mischa Bonn
Phys. Chem. Chem. Phys. 17, 23559 (2015).
https://doi.org/10.1039/c5cp04022a
14. Ab initio liquid water dynamics in aqueous TMAO solution
Kota Usui, Johannes Hunger, Marialore Sulpizi, Tatsuhiko Ohto, Mischa Bonn, and Yuki Nagata
J. Phys. Chem. B 119, 10597 (2015).
https://doi.org/10.1021/acs.jpcb.5b02579
13. Impedance spectroscopy of organic magnetoresistance devices-Effect of interface disorder
Marine Fayolle, Mariko Yamaguchi, Tatsuhiko Ohto, and Hirokazu Tada
J. Appl. Phys. 117, 075501 (2015).
https://doi.org/10.1063/1.4913272
12. Determination of the mechanism behind the organic magnetoresistance (OMAR) effect by using impedance spectroscopy
Marine Fayolle, Mariko Yamaguchi, Song Toan Pham, Tatsuhiko Ohto, and Hirokazu Tada
Int. J. Nanotechnol. 12, 238 (2015).
https://doi.org/10.1504/IJNT.2015.067209
11. Thermopower of benzenedithiol and C60 molecular junctions with Ni and Au electrodes
See Kei Lee, Tatsuhiko Ohto, Ryo Yamada, and Hirokazu Tada
Nano Lett. 14, 5276 (2014).
https://doi.org/10.1021/nl502305e
10. Influence of surface polarity on water dynamics at the water/rutile TiO2(110) interface
Tatsuhiko Ohto, Ankur Mishra, Seiji Yoshimune, Hisao Nakamura, Mischa Bonn, and Yuki Nagata
J. Phys.: Condens. Matter. 26, 244102 (2014).
https://doi.org/10.1088/0953-8984/26/24/244102
9. Single molecular resistive switch obtained via sliding multiple anchoring points and varying effective wire length
Manabu Kiguchi, Tatsuhiko Ohto, Shintaro Fujii, Kazunori Sugiyasu, Shiegeto Nakajima, Masayuki Takeuchi, and Hisao Nakamura
J. Am. Chem. Soc. 136, 7327 (2014).
https://doi.org/10.1021/ja413104g
8. Thermoelectric Efficiency of Organometallic Complex Wires via Quantum Resonance Effect and Long-Range Electric Transport Property
Hisao Nakamura, Tatsuhiko Ohto, Takao Ishida, and Yoshihiro Asai
J. Am. Chem. Soc. 135, 16545 (2013).
https://doi.org/10.1021/ja407662m
7. Optical and redox properties of phenyl-capped cyclohexa[c]-oligothiophenes
Yijun Zheng, Tatsuhiko Ohto, Dian Liu, Hans-Juergen Butt, and Taichi Ikeda
Synth. Met. 181, 1 (2013).
https://doi.org/10.1016/j.synthmet.2013.08.005
6. Chirality dependence of quantum thermal transport in carbon nanotubes at low temperatures: A first-principles study
Tomoyuki Hata, Hiroki Kawai, Tatsuhiko Ohto, and Koichi Yamashita
J. Chem. Phys. 139, 044711 (2013).
https://doi.org/10.1063/1.4816476
5. Ab initio theory for current-induced molecular switching: Melamine on Cu(001)
Tatsuhiko Ohto, Ivan Rungger, Koichi Yamashita, Hisao Nakamura, and Stefano Sanvito
Phys. Rev. B 87, 205439 (2013).
https://doi.org/10.1103/PhysRevB.87.205439
4. Polarizable Site Charge Model at Liquid/Solid Interfaces for Describing Surface Polarity: Application to Water/Rutile TiO2(110) Interface
Hisao Nakamura, Tatsuhiko Ohto, and Yuki Nagata
J. Chem. Theory Comput. 9, 1193 (2013).
https://doi.org/10.1021/ct300998z
3. First-principles study of electronic structure and charge transport at PTCDA molecular layers on Ag(111) and Al(111) electrodes
Tatsuhiko Ohto, Koichi Yamashita, and Hisao Nakamura
Phys. Rev. B 84, 045417 (2011).
https://doi.org/10.1103/PhysRevB.84.045417
2. Effect of Anchoring Group Position on Formation and Conductance of a Single Disubstituted Benzene Molecule Bridging Au Electrodes: Change of Conductive Molecular Orbital and Electron Pathway
Manabu Kiguchi, Hisao Nakamura, Yuuta Takahashi, Takuya Takahashi, and Tatsuhiko Ohto
J. Phys. Chem. C 114, 22254 (2010).
https://doi.org/10.1021/jp1095079
1. First-principles study of charge-density waves on Cu surfaces covered by In, Pb, and Bi atoms: Analysis of electronic structure and surface phonons
Tatsuhiko Ohto, Akihiro Nojima, Koichi Yamashita, and Hisao Nakamura
Phys. Rev. B 82, 155415 (2010).
https://doi.org/10.1103/PhysRevB.82.155415