Lee-Ping Wang

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

• Promoted to Associate Professor (2020)
• 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

• Qiu Y, Smith DGA, Stern CD, Feng M, Jang H & Wang L-P. (2020) "Driving torsion scans with wavefront propagation", J. Chem. Phys. 152, 244116.
• Hutchings ME, Liu J, Qiu Y, Song CC & Wang L-P. (2020) "Bond-Order Time Series Analysis for Detecting Reaction Events in Ab Initio Molecular Dynamics Simulations", J. Chem. Theory Comput. 16, 1606–1617.
• 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.
• 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.