Yan Li

Yan Li




Contact information

Chem 190, University of CaliforniaC Davis

One Shields Avenue, Davis, CA, 95616

email: ynli at ucdavis.edu

phone: (530) 754-9643


Curriculum Vitae


Education

PhD in Physics, University of Illinois at Urbana-Champaign, December 2005
Dissertation: "Semi-empirical studies of electronic properties and applications of carbon nanotubes". Adviser: Professor Umberto Ravaioli

BS in Physics, Peking University, June 2000



Research

My current research focuses in developing and applying advanced computational methods to study nanostructures, hybrid materials and interfaces.Many of the projects are in collaboration with experimental groups, including Prof. Gang-yu Liu's group (UC Davis), Campell Scott's group (IBM Almaden), Prof. Michael G. White at BNL and Prof. Zhenan Bao's group (Stanford). Here is a list of my past and on-going research topics:

  • Microscopic characterization of organic monolayers on inorganic surfaces: calculations of structural, vibrational and electronic properties at the interface, and simulations of scanning tunneling microscopy images and scanning tunneling spectra
  • Excited states properties of organic molecules and quasi-particle energy alignment at organic/inorganic interfaces.
  • First-principles calculations of van der Waals interactions in weakly-bound molecular complexes and assemblies (dimers, crystals and monolayers).


Most Recent Publications

    Yan Li, Deyu Lu, Huy-Viet Nguyen and Giulia Galli, "Van der Waals Interactions in Molecular Assemblies from First-Principles Calculations" submitted.

    Ryan P. Steele , Robert A. DiStasio Jr., Martin Head-Gordon, Yan Li and Giulia Galli, " The 1,4-Phenylenediisocyande Dimer: Gas-phase properties and insights into organic self-assembled monolayers", Phys.Chem.Chem.Phys., in press (2009)

    Deyu Lu, Yan Li, Dario Rocca and Giulia Galli, "Ab initio calculation of van der Waals bonded molecular crystals", Phys. Rev. Lett. 102, 206411 (2009).

    Yan Li, Deyu Lu and Giulia Galli, "Calculation of Quasi-Particle Energies of Aromatic Self-Assembled Monolayers on Au(111)", J. Chem. Theory Comput.,5, 881 (2009).

Full List of Publications

  1. Yan Li, Deyu Lu, Huy-Viet Nguyen and Giulia Galli, "Van der Waals Interactions in Molecular Assemblies from First-Principles Calculations" submitted.

  2. Ryan P. Steele , Robert A. DiStasio Jr., Martin Head-Gordon, Yan Li and Giulia Galli, " The 1,4-Phenylenediisocyande Dimer: Gas-phase properties and insights into organic self-assembled monolayers", Phys.Chem.Chem.Phys., in press (2009)

  3. Deyu Lu, Yan Li, Dario Rocca and Giulia Galli, "Ab initio calculation of van der Waals bonded molecular crystals", Phys. Rev. Lett. 102, 206411 (2009).

  4. Yan Li, Deyu Lu and Giulia Galli, "Calculation of Quasi-Particle Energies of Aromatic Self-Assembled Monolayers on Au(111)", J. Chem. Theory Comput.,5, 881 (2009).

  5. Yan Li, Giulia Galli and Francois Gygi "Electronic Structure of Thiol-Covered Gold Nanoparticles: Au102(MBA)44", ACS Nano,2, 1896 (2008).

  6. Yan Li, Deyu Lu, Sally A. Swanson, J. Campbell Scott and Giulia Galli "Microscopic Characterization of the Interface between Aromatic Isocyanides and Au(111): a First-Principles Investigation", J. Phys. Chem. C 112, 6413 (2008).

  7. Alexandru Riposan, Yan Li, Yih Horng Tan, Giulia Galli and Gang-yu Liu " Structural characterization of aldehyde-terminated self-assembled monolayers", J. Phys. Chem. A 111, 12727 (2007)

  8. Yan Li and Umberto Ravaioli, "Semi-Empirical Simulations of Carbon Nanotube Properties under Electronic Perturbations", book chapter in "Molecular and Nano Electronics: Analysis, Design and Simulation", edited by J. M. Seminario, Elsevier, Amsterdam, 2006

  9. Yan Li, Slava. V. Rotkin and Umberto Ravaioli, "Metal-semiconductor transition and Fermi velocity renormalization in metallic carbon nanotubes", Phys. Rev. B, 73, 035415 (2006).

  10. Deyu Lu, Yan Li, Umberto Ravaioli and Klaus Schulten, "Ion-Nanotube Terahertz Oscillator", Phys. Rev. Lett., 95, 246801 (2005) .

  11. Deyu Lu, Yan Li, Umberto Ravaioli and Klaus Schulten,"Empirical nanotubes model for biological applications", J. Phys. Chem. B, 109, 11461-11467 (2005).

  12. Salvador Barraza-Lopez, Slava V. Rotkin, Yan Li and Karl Hess,"Conductance modulation of metallic nanotubes by remote charged rings", Europhys. Lett., 69, 1003-1009 (2005).

  13. Yan Li, Slava V. Rotkin and Umberto Ravaioli,"Metal-semiconductor transition in armchair carbon nanotubes by symmetry breaking", Appl. Phys. Lett. 85, 4178-4180 (2004).

  14. Deyu Lu, Yan Li, Slava V. Rotkin, Umberto Ravaioli and Klaus Schulten,"Finite-size effect and wall polarization in a carbon nanotube channel", Nano Lett., 4, 2383-2387 (2004).

  15. Yan Li, Slava V. Rotkin and U. Ravaioli,"Electronic response and bandstructure modulation of carbon nanotubes in a transverse electrical field", Nano Lett., 3, 183-187 (2003).

  16. Yan Li, Shufeng. Bai and Qi Ouyang, "The Power Law relation of spiral waves in the Belousov- Zhabotinsky reaction", J. Chem. Phys. 113, 11280-11283 (2000).

  17. Shufeng Bai, Yan Li and Qi Ouyang, "A Systematic Study on Scaling Law of Spiral Waves", Communications in Nonlinear Science and ÃÂ Numerical Simulation 4, 171-173 (1999).