Associate Professor – Theoretical and Computational Chemistry

Research and/or Creative Works

Research in my group focuses on the innovation of and applications of multiscale modeling to understand complex chemical systems. We aim to elucidate the critical structure-mechanism-function relationships, and provide rational guide to help drug discovery and materials design.

Our current projects include the studies of peptide and protein assemblies, protein-sugar interactions, as well as organic, inorganic and hybrid materials, ranging from microscopic (~angstrom, ~nanosecond) to mesoscopic scales (~millimeter, ~millisecond).


Awards and Recognition

  • 2019 OpenEye Junior Faculty Award from American Chemical Society
  • 2017 Committee for Professional Opportunities for Women Travel Award from Biophysical Society
  • 2016 Top 10 Reviewers of Physical Chemistry Chemical Physics
  • 2013 Outstanding Young Researcher Award at the Computational Biophysics to Systems Biology Workshop


Areas of Expertise and/or Research

Theoretical and computational chemistry, multiscale modeling, protein structure and mechanism, computer-aided drug discovery, new material design


  • M.A., Columbia University, NY, NY, 2007
  • Ph.D., Columbia University, NY, NY, 2011
  • Postdoctoral Fellowship, The University of Chicago, Chicago, IL, 2011–2014


  • (802) 656-0251
Office Location:

Innovation Hall E348

  1. Li Group Webpage

Courses Taught

Chem 165 — Introductory Physical Chemistry (Fall 2017)

Chem 167 — Preparation for Physical Chemistry (Fall 2014, 2015, and Spring 2017)

Chem 260 — Advanced Physical Chemistry (Spring 2016, 2017)

Chem 160 — Quantum Chemistry (Fall 2014, 2015)

Chem 268 — Advanced Topics in Physical Chemistry: Computational Chemistry (Spring 2015, 2016)