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Shuwen Yue
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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
922021
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
512022
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
452021
Dynamic properties of aqueous electrolyte solutions from non-polarisable, polarisable, and scaled-charge models
S Yue, AZ Panagiotopoulos
Molecular Physics 117 (23-24), 2019
372019
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
342016
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
172023
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
152022
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
132020
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
122018
Dynamics of aqueous electrolyte solutions: Challenges for simulations
AZ Panagiotopoulos, S Yue
The Journal of Physical Chemistry B 127 (2), 430-437, 2023
92023
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
92022
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
72023
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
52023
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
52018
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
42023
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
22023
Thermodynamic and transport properties of molecular fluids: From empirical force fields to machine-learning models
S Yue
Princeton University, 2021
22021
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
12022
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
2023
Data from" Vapor-liquid equilibrium of water with the MB-pol many-body potential"
MC Muniz, TE Gartner III, M Riera, C Knight, S Yue, F Paesani, ...
Princeton University, 2021
2021
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