Yoshihiro ASAI

Director, Research Center for Computational Design of Advanced Functional Materials,

National Institute of Advanced Industrial Science and Technology (AIST)


I started my research carrier at Prof. Kenichi Fukui’s (Nobel Prize laureate of chemistry in 1981) laboratory in Kyoto University where I finished my thesis “A theoretical study of the vibronic coupling in molecules”. Just after finishing my thesis, I joined Dr. Jun Kondo’s condensed matter theory group in the Electrotechnical Laboratory. Thus, my academic interest covers wide range topics in condensed matter physics, computational physics and quantum chemistry from single molecules to bulk materials. It includes non-equilibrium transport, charge migration, strong correlation, many-body effect, superconductivity, chemical reaction, vibronic coupling, electron-phonon interaction, etc. My research achievements include theory of inelastic electric current, the self-consistent theory of electron and phonon currents, theory of the local heating, and theory of vibronic effects on current noise. Some publications in these topics are listed below:




(Main contributions)

1.       Y. Asai, “Vibronic spectroscopy using current noise”, Phys. Rev. B 91, 161402(R)-1-4 (2015).

2.       Y. Asai, “Theory of zero-bias anomaly in low-temperature inelastic tunneling spectroscopy”, Phys. Rev. B 86, 201405(R)-1-4 (2012).

3.       Y. Asai, H. Nakamura, J. Hihath, C. Bruot, and N. Tao, “Electron correlation enhancement of the diode property of asymmetric molecules”, Phys. Rev. B 84, 115436-1-5 (2011).

4.       Y. Asai, “Theory of local heating in single molecular bridge junctions”, Phys. Rev. B, 84, 085436-1-7 (2011).

5.       Y. Asai, “Nonequilibrium phonon effects on transport properties through atomic and molecular bridge junctions”, Phys. Rev. B 78, 045434-1-24 (2008).

6.       Y. Asai and H. Fukuyama, “Theory of length dependent conductance of Hubbard chain”, Phys. Rev. B 72, 085431-1-14 (2005).

7.       Y. Asai, “Theory of inelastic electric current through single molecule”, Phys. Rev. Lett. 93, 246102-1-4 (2004).


(Collaborations with first-principles theorists)

8.       M. Buerkle, U. Perera, F. Gimbert, H. Nakamura, M. Kawata, and Y. Asai, “Deep-Learning Approach to First-Principles Transport Simulations”, Phys. Rev. Lett. 126, 17701-1-4 (2021).

9.       M. Buerkle, and Y. Asai, “How To Probe the Limits of the Wiedemann–Franz Law at Nanoscale”, Nano Lett. 18, 7358-7361 (2018).

10.    H. Nakamura and Y. Asai, “Competitive effects of oxygen vacancy formation and interfacial oxidation on an ultra-thin HfO2-based resistive switching memory: beyond filament and charge hopping models”, Phys. Chem. Chem. Phys. 18, 8820-8826 (2016).

11.    M. Buerkle, T. J. Hellmuth, F. Pauly, and Y. Asai, “First-principles calculation of the thermoelectric figure of merit for [2,2] paracyclophane-based single-molecule junctions”, Phys. Rev. B, 91, 165419-1-8 (2015).


(Collaborations with experimentalists)

12.    Y. Li, M. Buerkle, G. Li, A. Rostamian, H. Wang, Z. Wang, D. R. Bowler, T. Miyazaki, L. Xiang, Y. Asai, G. Zhou, and N. J.  Tao, “Gate controlling of quantum interference and direct observation of anti-resonances in single molecule charge transport”, Nature Materials, 18, 357-363 (2019).

13.    M. Buerkle, L. Xiang, G. Li, A. Rostamian, T. Hines, S. Guo, G. Zhou, N. J. Tao, and Y. Asai, “The Orbital Selection Rule for Molecular Conductance as Manifested in Tetraphenyl-Based Molecular Junctions”, J. Am. Chem. Soc. 139, 2989-2993 (2017).

14.    Y. Li, L. Xiang, J. L. Palma, Y. Asai and N. J. Tao, “Thermoelectric effect and its dependence on molecular length and sequence in single DNA molecules”, Nature Communication, 7, 11294-1-8 (2016).

15.    S. K. Lee, M. Buerkle, R. Yamada, Y. Asai and H. Tada, ”Thermoelectricity at the molecular scale: a large

Seebeck effect in endohedral metallofullerenes”, Nanoscale, 7, 20497 (2015).

16.    T. Hines, I. Díez-Pérez, H. Nakamura, T. Shimazaki, Y. Asai and N. J. Tao, ”Controlling Formation of Single-Molecule Junctions by Electrochemical Reduction of Diazonium Terminal Groups”, J. Am. Chem. Soc. 135, 3319-3322 (2013).

17.    S. K. Lee, R. Yamada, S. Tanaka, G. S. Chang, Y. Asai, and H. Tada, “Universal Temperature Crossover Behavior of Electrical Conductance in a Single Oligothiophene Molecular Wire”, ACS Nano, 6, 5078-5082 (2012).

18.    K. Terada, H. Nakamura, K. Kanaizuka, M. Haga, Y. Asai, and T. Ishida, “Long Range Electron Transport of Ru-Center Multilayer Films via Stepping Stone Mechanism”, ACS Nano, 6, 1988-1999 (2012).

19.    J. Hihath, C. Bruot, H. Nakamura, Y. Asai, I. Díez-Pérez, Y. Lee, L. Yu, and N. J. Tao, Inelastic Transport and Low-Bias Rectification in a Single-Molecule Diode”, ACS Nano, 5, 8331-8339 (2011).


More intensive lists of my publications will be found in the following links:

Publication lists.

Google scholar site.

ORCID site.


Updated on 2022/9/16