| When do short-range atomistic machine-learning models fall short? S Yue, MC Muniz, MF Calegari Andrade, L Zhang, R Car, ... The Journal of Chemical Physics 154 (3), 2021 | 118 | 2021 |
| Dissolving salt is not equivalent to applying a pressure on water C Zhang, S Yue, AZ Panagiotopoulos, ML Klein, X Wu Nature communications 13 (1), 822, 2022 | 81 | 2022 |
| Vapor–liquid equilibrium of water with the MB-pol many-body potential MC Muniz, TE Gartner, M Riera, C Knight, S Yue, F Paesani, ... The Journal of chemical physics 154 (21), 2021 | 55 | 2021 |
| Dynamic properties of aqueous electrolyte solutions from non-polarisable, polarisable, and scaled-charge models S Yue, AZ Panagiotopoulos Molecular Physics 117 (23-24), 2019 | 41 | 2019 |
| A database of ultrastable MOFs reassembled from stable fragments with machine learning models A Nandy, S Yue, C Oh, C Duan, GG Terrones, YG Chung, HJ Kulik Matter 6 (5), 1585-1603, 2023 | 39 | 2023 |
| Benchmark calculations of Energetic properties of Groups 4 and 6 transition metal oxide nanoclusters Including comparison to density functional theory Z Fang, J Both, S Li, S Yue, E Apra, M Keceli, AF Wagner, DA Dixon Journal of chemical theory and computation 12 (8), 3689-3710, 2016 | 38 | 2016 |
| Modeling chemical reactions in alkali carbonate–hydroxide electrolytes with deep learning potentials A Mondal, D Kussainova, S Yue, AZ Panagiotopoulos Journal of Chemical Theory and Computation 19 (14), 4584-4595, 2022 | 28 | 2022 |
| Why dissolving salt in water decreases its dielectric permittivity C Zhang, S Yue, AZ Panagiotopoulos, ML Klein, X Wu Physical review letters 131 (7), 076801, 2023 | 23 | 2023 |
| Dynamics of aqueous electrolyte solutions: Challenges for simulations AZ Panagiotopoulos, S Yue The Journal of Physical Chemistry B 127 (2), 430-437, 2023 | 23 | 2023 |
| Transferability of data-driven, many-body models for CO2 simulations in the vapor and liquid phases S Yue, M Riera, R Ghosh, AZ Panagiotopoulos, F Paesani The Journal of Chemical Physics 156, 104503, 2022 | 19 | 2022 |
| Unraveling Polymer–Ion Interactions in Electrochromic Polymers for their Implementation in Organic Electrochemical Synaptic Devices H Roh, S Yue, H Hu, K Chen, HJ Kulik, A Gumyusenge Advanced Functional Materials 33 (45), 2304893, 2023 | 16 | 2023 |
| Molecular simulation of liquid–vapor coexistence for NaCl: Full-charge vs scaled-charge interaction models D Kussainova, A Mondal, JM Young, S Yue, AZ Panagiotopoulos The Journal of Chemical Physics 153 (2), 2020 | 16 | 2020 |
| First-Principles-Based Machine Learning Models for Phase Behavior and Transport Properties of CO2 R Mathur, MC Muniz, S Yue, R Car, AZ Panagiotopoulos The Journal of Physical Chemistry B 127 (20), 4562-4569, 2023 | 14 | 2023 |
| Effects of MOF linker rotation and functionalization on methane uptake and diffusion S Yue, C Oh, A Nandy, GG Terrones, HJ Kulik Molecular Systems Design & Engineering 8 (4), 527-537, 2023 | 13 | 2023 |
| Systematic Investigation of the Photopolymerization of Imidazolium‐Based Ionic Liquid Styrene and Vinyl Monomers JW Whitley, W Jeffrey Horne, MS Shannon, MA Andrews, KL Terrell, ... Journal of Polymer Science Part A: Polymer Chemistry 56 (20), 2364-2375, 2018 | 13 | 2018 |
| Metal–organic framework stability in water and harsh environments from data-driven models trained on the diverse WS24 data set GG Terrones, SP Huang, MP Rivera, S Yue, A Hernandez, HJ Kulik Journal of the American Chemical Society 146 (29), 20333-20348, 2024 | 11 | 2024 |
| Experimental densities and calculated fractional free volumes of ionic liquids with tri-and tetra-substituted imidazolium cations S Yue, JD Roveda, MS Mittenthal, MS Shannon, JE Bara Journal of Chemical & Engineering Data 63 (7), 2522-2532, 2018 | 6 | 2018 |
| Discovering Molecular Coordination Environment Trends for Selective Ion Binding to Molecular Complexes Using Machine Learning S Yue, A Nandy, HJ Kulik The Journal of Physical Chemistry B 127 (49), 10592-10600, 2023 | 3 | 2023 |
| Thermodynamic and transport properties of molecular fluids: From empirical force fields to machine-learning models S Yue Princeton University, 2021 | 2 | 2021 |
| Data from" Transferability of data-driven, many-body models for CO2 simulations in the vapor and liquid phases" S Yue, M Riera, R Ghosh, AZ Panagiotopoulos, F Paesani Princeton University, 2022 | 1 | 2022 |
Athanassios Z PanagiotopoulosSusan Dod Brown Professor of Chemical and Biological Engineering, Princeton Univ.Correu electrònic verificat a princeton.edu