Education

B.S. in Chemistry (2020)
New York University Shanghai
Advisor: Mark Tuckerman, William Glover

Publications

1. Occupied-Virtual Orbitals for Chemical Valence with Applications to Charge Transfer in Energy Decomposition Analysis.
   Shen H., Head-Gordon M.
   The Journal of Physical Chemistry A (2024).
2. Exactly Fragment Additive Breakdown of Polarization for Energy Decomposition Analysis Based on the Self-Consistent Field for Molecular Interactions.
   Shen H., Veccham S.P., Head-Gordon M.
   Journal of Chemical Theory and Computation 19(23), 8624-8638.
3. Experimental and Theoretical Evidence for Distorted Tetrahedral≡ Ti–OH Sites Supported on Amorphous Silica and Their Effect on the Adsorption of Polar Molecules.
   Leonhardt B.E., Shen H., Head-Gordon M., Bell A.T.
   The Journal of Physical Chemistry C 128(1), 129-145.
4. A Free Energy Decomposition Analysis: Insight into Binding Thermodynamics from Absolutely Localized Molecular Orbitals.
   Talbot J.J., Chakraborty R., Shen H., Head-Gordon M.
   The Journal of Physical Chemistry Letters 14(23), 5432-5440
5. Quantum chemical modeling of hydrogen binding in metal–organic frameworks: validation, insight, predictions and challenges.
   Chakraborty R., Talbot J.J., Shen H., Yabuuchi Y., Carsch M.K., Jiang H., Furukawa H., Long J.R., Head-Gordon M.
   Physical Chemistry Chemical Physics 26(8), 6490-6511.
6. Generalization of ETS-NOCV and ALMO-COVP Energy Decomposition Analysis to Connect Any Two Electronic States and Comparative Assessment.
   Shen H., Wang Z., Head-Gordon M.
   Journal of Chemical Theory and Computation 18(12), 7428-7441.
7. Enhanced Sampling Path Integral Methods Using Neural Network Potential Energy Surfaces with Application to Diffusion in Hydrogen Hydrates.
   Cendagorta J.R., Shen H., Bačić Z., Tuckerman M.E.
   Advanced Theory and Simulations 4.4 (2021): 2000258.