Zhenfei Liu

Zhenfei Liu

Assistant Professor



Chemistry 333



Zhenfei Liu



Research interest(s)/area of expertise

Using and developing first-principles electronic structure methods to study energy conversion mechanisms at the nanostructured interfaces formed between molecules and solids.


We are a small theoretical and computational chemistry group focusing on the electronic structure of molecule-solid interfaces at the nanoscale. The main research themes are:

  • New electronic structure methods for interfaces: we develop new density functionals and simplified GW-based many-body perturbation theory for accurate calculation of the electronic structure at heterogeneous molecule-solid interfaces. One property we focus on is the level alignment, i.e., relative position between the molecular frontier orbital and the Fermi level of the metal or band edges of the semiconductor;
  • Functional materials for energy conversion applications: we use theory and computation to reveal structure-property relationship for a broad range of materials, e.g., metal-organic frameworks (MOFs), covalent-organic frameworks (COFs), conjugated organic molecules, and two-dimensional materials such as transition-metal dichalcogenides (TMDs). We study their charge transfer mechanisms, excited-state properties, as well as the role of defects;
  • Charge transport through molecular junctions: we combine ab initio electronic structure methods with non-equilibrium Green's function formalism, in order to study the charge, spin, and thermal transport properties through molecular junctions - microscopic molecules bridging macroscopic electrodes. We use our theory to understand and develop new molecular rectifiers and switchers.


  • B.S., Peking University, 2007
  • Ph.D., University of California at Irvine, 2012
  • Postdoctoral Fellow, Lawrence Berkeley National Laboratory, 2012-2018

Awards and grants

  • 2019-2021 U.S.-Israel Binational Science Foundation

  • 2020-2022 American Chemical Society Petroleum Research Fund

  • 2020 Ralph E. Powe Junior Faculty Enhancement Award

  • 2021-2026 NSF CAREER

Currently teaching

  • CHM 1140/1145 General Chemistry II, 4 credit hours, W2022
  • CHM 5400 Biological Physical Chemistry, 3 credit hours, W2022

Courses taught

  • CHM 5400 Biological Physical Chemistry, 4 credit hours, W2021
  • CHM 7470 Quantum Chemistry, 3 credit hours, F2021