Follow
Hengyuan Shen
Title
Cited by
Cited by
Year
Enhanced sampling path integral methods using neural network potential energy surfaces with application to diffusion in hydrogen hydrates
JR Cendagorta, H Shen, Z Bačić, ME Tuckerman
Advanced Theory and Simulations 4 (4), 2000258, 2021
182021
Generalization of ETS-NOCV and ALMO-COVP Energy Decomposition Analysis to Connect Any Two Electronic States and Comparative Assessment
H Shen, Z Wang, M Head-Gordon
Journal of chemical theory and computation 18 (12), 7428-7441, 2022
52022
A Free Energy Decomposition Analysis: Insight into Binding Thermodynamics from Absolutely Localized Molecular Orbitals
JJ Talbot, R Chakraborty, H Shen, M Head-Gordon
The Journal of Physical Chemistry Letters 14, 5432-5440, 2023
42023
Experimental and Theoretical Evidence for Distorted Tetrahedral≡ Ti–OH Sites Supported on Amorphous Silica and Their Effect on the Adsorption of Polar Molecules
BE Leonhardt, H Shen, M Head-Gordon, AT Bell
The Journal of Physical Chemistry C 128 (1), 129-145, 2023
22023
Quantum Chemical Modeling of Hydrogen Binding in Metal--Organic Frameworks: Validation, Insight, Predictions and Challenges.
R Chakraborty, JJ Talbot, H Shen, Y Yabuuchi, K Carsch, HZH Jiang, ...
Physical Chemistry Chemical Physics, 2024
12024
Exactly Fragment Additive Breakdown of Polarization for Energy Decomposition Analysis Based on the Self-Consistent Field for Molecular Interactions
H Shen, SP Veccham, M Head-Gordon
Journal of Chemical Theory and Computation 19 (23), 8624-8638, 2023
12023
The system can't perform the operation now. Try again later.
Articles 1–6