Quantum Theory of Transport Properties of Single Molecules

Yoshihiro Asai is a former director of a research center at the National Institute of Advanced Industrial Science and Technology (AIST), Japan. He joined Prof. Ken-ichi Fukui’s group at Kyoto University, Japan, and was awarded a PhD in 1987 in the field of quantum chemistry. He then moved as a tenured researcher to Dr. J. Kondo’s group at Electrotechnical Laboratory (ETL) and started research on condensed matter physics theory, including strongly correlated electron systems, superconductivity, computational physics, and non-equilibrium transport. His research has been focused on inelastic electric currents, electron and phonon currents, local heating, and vibronic effects on current noise. Dr. Asai’s work contributes to the understanding of fundamental physical processes and has practical implications for technologies such as nanoelectronics, thermoelectric devices, and quantum materials.Marius E. Bürkle joined Yoshihiro Asai’s group as a JSPS fellow and became a chief senior researcher at AIST. He joined Prof. Gerd Schön’s group at Karlsruhe Institute of Technology and was awarded a PhD in 2011 for his thesis on “Ab initio description of electron transport through nanoscale systems.” His research is focused on nanoscale systems, particularly electron transport, as well as single-molecule charge transport and quantum interference. His work includes studies on heat dissipation and its relation to thermopower in single-molecule junctions, nanoscale orchestration, thermoelectric properties, and quantum transport.

• 1. Theory of Length-Dependent Conductance in One-Dimensional Chains 2. Long-Range Electron Transport of Ruthenium-Centered Multilayer Films via a Stepping-Stone Mechanism 3. The Orbital Selection Rule for Molecular Conductance as Manifested in Tetraphenyl-Based Molecular Junctions 4. Gate Controlling of Quantum Interference and Direct Observation of Anti-resonances in Single Molecule Charge Transport 5. Switch of Conducting Orbital by Bias-Induced Electronic Contact Asymmetry in a Bipyrimidinyl-biphenyl Diblock Molecule: Mechanism to Achieve a pn Directional Molecular Diode 6. Controlling Formation of Single-Molecule Junctions by Electrochemical Reduction of Diazonium Terminal Groups 7. Toward Multiple Conductance Pathways with Heterocycle-Based Oligo(phenyleneethynylene) Derivatives 8. Theory of Inelastic Electric Current through Single Molecules 9. Theoretical Study of the Lineshape of Inelastic Electron Tunneling Spectroscopy 10. Inelastic Transport and Low-Bias Rectification in a Single-Molecule Diode 11. Nonequilibrium Phonon Effects on Transport Properties through Atomic and Molecular Bridge Junctions 12. Theory of Local Heating in Single Molecular Bridge Junctions 13. Vibronic Spectroscopy Using Current Noise 14. Universal Temperature Crossover Behavior of Electrical Conductance in a Single Oligothiophene Molecular Wire 15. Theory of Electric Conductance of DNA Molecule 16. First-Principles Calculation of the Thermoelectric Figure of Merit for [2,2]Paracyclophane-Based Single-Molecule Junctions 17. Thermal Conductance of Teflon and Polyethylene: Insight from an Atomistic, Single-Molecule Level 18. How to Probe the Limits of the Wiedemann–Franz Law at Nanoscale 19. Thermoelectricity at the Molecular Scale: A Large Seebeck Effect in Endohedral Metallofullerenes 20. Thermoelectric Efficiency of Organometallic Complex Wires via Quantum Resonance Effect and Long-Range Electric Transport Property 21. Heat Dissipation and Its Relation to Thermopower in Single-Molecule Junctions 22. Thermoelectric Effect and Its Dependence on Molecular Length and Sequence in Single DNA Molecules 23. The Effect of a Ta Oxygen Scavenger Layer on HfO2-Based Resistive Switching Behavior: Thermodynamic Stability, Electronic Structure, and Low-Bias Transport 24. Competitive Effects of Oxygen Vacancy Formation and Interfacial Oxidation on an Ultra-Thin HfO2-Based Resistive Switching Memory: Beyond Filament and Charge Hopping Models 25. Resistive Switching Mechanism of GeTe–Sb2Te3 Interfacial Phase Change Memory and Topological Properties of Embedded Two-Dimensional States