Jonathan K. Whitmer

University of Notre Dame — United States

Materials Science · Physical Sciences

24h-index3.0kcitations117works4.42yr avg
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Research Topics

Material Dynamics and Properties(29), Liquid Crystal Research Advancements(16), Surfactants and Colloidal Systems(16), Machine Learning in Materials Science(16), Pickering emulsions and particle stabilization(15)

Publications117 total

BPS2026 – Biophysical characterization of microtubule-associated-protein condensates
Biophysical Journal·2026
Non-equilibrium Trajectory Sampling (NETS) method for generating free-energy landscapes and steady-state distributions
The Journal of Chemical Physics·2025
Interfacial electroneutrality controls transport of asymmetric salts through charge-patterned mosaic membranes
Proceedings of the National Academy of Sciences·2025Open Access
Considerations in the use of machine learning force fields for free energy calculations
The Journal of Chemical Physics·2025· 2 cited
Controlling Electrostatics To Enhance Conductivity in Structured Electrolytes
The Journal of Physical Chemistry Letters·2025
Linking dynamics and structure in highly asymmetric ionic liquids
Physics of Fluids·2025· 1 cited
Impact of Guest Orientation in Host–Guest Supramolecular Hydrogels
ACS Macro Letters·2024· 6 citedOpen Access
Amphiphilic salts as single-component, solvent-free, lithium electrolytes
Electrochimica Acta·2024· 2 citedOpen Access
Assessment of fine-tuned large language models for real-world chemistry and material science applications
Chemical Science·2024· 38 citedOpen Access
Author response for "Assessment of Fine-Tuned Large Language Models for Real-World Chemistry and Material Science Applications"
2024
Controlling Electrostatics to Enhance Conductivity in Structured Electrolytes
2024Open Access
Assessment of Fine-Tuned Large Language Models for Real-World Chemistry and Material Science Applications
2024· 2 citedOpen Access
Calculating Binding Free Energies in Model Host–Guest Systems with Unrestrained Advanced Sampling
Journal of Chemical Theory and Computation·2024
Amphiphilic salts as single-component, solvent-free, lithium electrolytes
2024· 1 citedOpen Access
Considerations in the use of ML interaction potentials for free energy calculations
arXiv (Cornell University)·2024· 1 citedOpen Access
PySAGES: flexible, advanced sampling methods accelerated with GPUs
npj Computational Materials·2024· 17 citedOpen Access
Non-equilibrium Trajectory Sampling (NETS) method for generating free-energy landscapes and steady-state distributions
2023· 1 citedOpen Access
Calculating Binding Free Energies in Model Host-Guest Systems with Unrestrained Advanced Sampling
2023Open Access
Thermodynamics of Li <sup>+</sup> –Crown Ether Interactions in Aqueous Solvent
The Journal of Physical Chemistry A·2023· 6 cited
Transfer Learning Facilitates the Prediction of Polymer–Surface Adhesion Strength
Journal of Chemical Theory and Computation·2023· 22 cited
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Frequent Co-authors

Juan Pablo(19), Hythem Sidky(16), Erik Luijten(7), Vikramjit S. Rathee(7), Jiale Shi(6), Benjamin J. Sikora(5), Michael J. Quevillon(4), Emre Sevgen(4), Steve Granick(3), Jian Qin(3), Daniel M. Hinckley(3), Gordon S. Freeman(3), Joshua Lequieu(3), Ashley Z. Guo(3), Nicholas L. Abbott(3), Tyler F. Roberts(3), William A. Phillip(3), Qian Chen(2), Shan Jiang(2), Sung Chul Bae(2)