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 | 18 | 2021 |
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 | 5 | 2022 |
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 | 4 | 2023 |
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 | 2 | 2023 |
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 | 1 | 2024 |
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 | 1 | 2023 |