Lee-Ping Wang

Lee-Ping Wang

Position Title
Assistant Professor

163C Chemistry


Our research program investigates chemical energy conversion by developing cutting-edge theoretical and computational chemistry methods to accelerate the discovery of reaction pathways, providing new insight into the reaction mechanisms and formulating design principles for improved catalysts. We are focusing on three areas that bridge renewable energy with biochemistry and inorganic / materials chemistry: (1) CO2 reduction pathways in molecular and heterogeneous catalysts, (2) proton transfer pathways in membrane proteins, and (3) surface reconstruction of perovskite electrocatalysts and photovoltaics.

Education, Awards and Professional Highlights

  • ACS-PRF Doctoral New Investigator (2017)
  • Appointed to UC Davis faculty (2015)
  • Postdoctoral Fellow, NIH SimBios Center for Biomedical Computation, (2011-2015)
  • Ph.D. in Physical Chemistry, MIT (2011)
  • B.A. in Physics, University of California, Berkeley (2006)

Representative Publications

  • Alexander D. Wade, Wang L-P & David J. Huggins. (2018) “Assimilating radial distribution functions to build water models with improved structural properties”, J. Chem. Inf. Model. 58, 1766-1778.
  • Qiu Y, Schwegler BR & Wang L-P. (2018) “Polarizable molecular simulations reveal how silicon-containing functional groups govern the desalination mechanism in nanoporous graphene”, J. Chem. Theory Comput. 14, 4279-4290.
  • Jang H, Qiu Y, Hutchings ME, Nguyen M, Berben LA & Wang L-P. (2018) “Quantum chemical studies of redox properties and conformational changes of a four-center iron CO2 reduction electrocatalyst”, Chem. Sci. 9, 2645-2654.
  • Demerdash O, Wang L-P & Head-Gordon T. (2017) “Advanced models for water simulations”, WIRES Comput. Mol. Sci. 8, e1355.
  • Wang L-P, McKiernan KA, Gomes J, Beauchamp KA, Head-Gordon T, Rice JE, Swope WC, Martínez TJ & Pande VS. (2017) “Building a more predictive protein force field: A systematic and reproducible route to AMBER-FB15”, J. Phys. Chem. B 121, 4023-4039.
  • Wang L-P & Song CC. (2016) “Geometry optimization made simple with translation and rotation coordinates”, J. Chem. Phys. 144, 214108.
  • Wang L-P, Titov A, McGibbon R, Liu F, Pande VS, Martinez TJ. (2014) “Discovering chemistry with an ab initio nanoreactor”, Nature Chemistry 6, 1044-1048. (Highlighted in Nov. 10, 2014 issue of Chemical & Engineering News)
  • Wang L-P, Martinez TJ, Pande VS. (2014) “Building force fields – an automatic, systematic and reproducible approach”, J. Phys. Chem. Lett. 4, 1885-1891.
  • Wang L-P, Head-Gordon T, Ponder JW, Ren P, Chodera JD, Eastman PK, Martinez TJ, Pande VS. (2013) “Systematic Improvement of a Classical Molecular Model of Water”, J. Phys. Chem. B 117, 9956-9972.