Zeke Piskulich Explorer of Molecular Motions

28 works

Publications

Also on Google Scholar. Bold denotes my name.

Peer-reviewed articles

  1. Alejandro Blanco-Gonzalez, William Betancourt, Ryan Michael Snyder, Shi Zhang, Timothy J. Giese, Zeke A. Piskulich, Andreas W. Götz, Kenneth M. Jr. Merz, Darrin M. York, Hasan Metin Aktulga, and Madushanka Manathunga, “Automated Force Field Developer and Optimizer Platform: Torsion Reparameterization,” Journal of Chemical Information and Modeling 66, (6), 3206–3219, (2026). Link
  2. Zeke A. Piskulich and Qiang Cui, “Hydrogen bonding blues: Vibrational spectroscopy of the TIP3P water model,” The Journal of Chemical Physics 162, (1), 014104, (2025). Link
  3. Zeke A. Piskulich, Zeev Rosenzweig, and Qiang Cui, “Polystyrene-Induced Dehydration of Lipid Membranes: Insights from Atomistic Simulations,” The Journal of Physical Chemistry B (2025). Link
  4. Andrew K. Gillespie, Adam D. Smith, Sean Sweeny, Mark Sweeny, Zeke A. Piskulich, Ernest Knight, Matthew Prosniewski, Samantha M. Gillespie, and David Stalla, “Biowaste-derived activated carbon from spent coffee grounds for volumetric hydrogen storage,” Cleaner Chemical Engineering 11, 100155, (2025). Link
  5. Cheng-Hsin Huang, Riley Lewis, Sara Thomas, Zhengyi Tang, Jasmine Jones, Sara Nason, Nubia Zuverza-Mena, Zeke A. Piskulich, Tana L. O'Keefe, Beza Tuga, Antavia Paredes-Beaulieu, Vasilis Vasiliou, Qiang Cui, Joseph J. Dalluge, Jason C. White, and Christy L. Haynes, “Designing Ultraporous Mesostructured Silica Nanoparticles for the Remediation of Per- and Polyfluoroalkyl Substances,” ACS Nano 19, (21), 19777–19789, (2025). Link
  6. Timothy J. Giese, Ryan Snyder, Zeke Piskulich, German P. Barletta, Shi Zhang, Erika McCarthy, Şölen Ekesan, and Darrin M. York, “FE-ToolKit: A Versatile Software Suite for Analysis of High-Dimensional Free Energy Surfaces and Alchemical Free Energy Networks,” Journal of Chemical Information and Modeling 65, (11), 5273–5279, (2025). Link
  7. Zeke A Piskulich, Damien Laage, and Ward H. Thompson, “A structure–dynamics relationship enables prediction of the water hydrogen bond exchange activation energy from experimental data,” Chemical Science 15, (6), 2197–2204, (2024). Link
  8. Qing Xia, Harini A. Perera, Rylie Bolarinho, Zeke A. Piskulich, Zhongyue Guo, Jiaze Yin, Hongjian He, Mingsheng Li, Xiaowei Ge, Qiang Cui, Olof Ramström, Mingdi Yan, and Ji-Xin Cheng, “Click-free imaging of carbohydrate trafficking in live cells using an azido photothermal probe,” Science Advances 10, (34), eadq0294, (2024). Link
  9. Laura A. Kesner, Zeke A. Piskulich, Qiang Cui, and Zeev Rosenzweig, “Untangling the Interactions between Anionic Polystyrene Nanoparticles and Lipid Membranes Using Laurdan Fluorescence Spectroscopy and Molecular Simulations,” Journal of the American Chemical Society 145, (14), 7962–7973, (2023). Link
  10. Zeke A. Piskulich and Qiang Cui, “Machine Learning-Assisted Phase Transition Temperatures from Generalized Replica Exchange Simulations of Dry Martini Lipid Bilayers,” The Journal of Physical Chemistry Letters 6481–6486, (2022). Link
  11. Axel Gomez, Zeke A. Piskulich, Ward H. Thompson, and Damien Laage, “Water Diffusion Proceeds via a Hydrogen-Bond Jump Exchange Mechanism,” The Journal of Physical Chemistry Letters 13, 4660–4666, (2022). Link
  12. Zeke A Piskulich and Brian B Laird, “Molecular Simulations of Phase Equilibria and Transport Properties in a Model CO 2 - Expanded Lithium Perchlorate Electrolyte,” J. Phys. Chem. B 125, 9341–9349, (2021). Link
  13. Zeke A. Piskulich and Ward H. Thompson, “Examining the Role of Different Molecular Interactions on Activation Energies and Activation Volumes in Liquid Water,” J. Chem. Theor. Comput. 17, (5), 2659–2671, (2021). Link
  14. Zeke A. Piskulich, Damien Laage, and Ward H. Thompson, “On the role of hydrogen bond exchanges in the spectral diffusion of water,” J. Chem. Phys. 154, 064501–064501, (2021). Link
  15. Zeke A. Piskulich, Damien Laage, and Ward H. Thompson, “Using Activation Energies to Elucidate Mechanisms of Water Dynamics,” The Journal of Physical Chemistry A 125, (46), 9941–9952, (2021). Link
  16. Sean A Roget, Zeke A Piskulich, Ward H Thompson, and Michael D Fayer, “Identical Water Dynamics in Acrylamide Hydrogels , Polymers , and Monomers in Solution : Ultrafast IR Spectroscopy and Molecular Dynamics Simulations,” J. Am. Chem. Soc ASAP, (2021). Link
  17. Zeke A Piskulich and Ward H Thompson, “Temperature Dependence of the Water Infrared Spectrum: Driving Forces, Isosbestic Points, and Predictions,” J. Phys. Chem. Lett. 11, 7762–7768, (2020). Link
  18. Zeke A. Piskulich and Ward H Thompson, “The dynamics of supercooled water can be predicted from room temperature simulations The dynamics of supercooled water can be predicted from room temperature simulations,” J. Chem. Phys. 152, (January), 074505–074505, (2020). Link
  19. Zeke A. Piskulich and Ward H. Thompson, “On the temperature dependence of liquid structure,” J. Chem. Phys. 152, 011102–011102, (2020). Link
  20. Zeke A. Piskulich, Damien Laage, and Ward H Thompson, “Activation energies and the extended jump model : How temperature affects reorientation and hydrogen-bond exchange dynamics in water Activation energies and the extended jump model : How temperature affects reorientation and hydrogen-bond exchange dynamic,” J. Chem. Phys. 153, 074110–074110, (2020). Link
  21. Ashley K. Borkowski, Zeke A. Piskulich, and Ward H. Thompson, “Examining the Hofmeister Series through Activation Energies: Water Diffusion in Aqueous Alkali-Halide Solutions,” J. Phys. Chem. B. 125, 350–359, (2020). Link
  22. Zeke A. Piskulich, Oluwaseun O. Mesele, and Ward H. Thompson, “Activation Energies and Beyond,” J. Phys. Chem. A. 123, 7185–7194, (2019). Link
  23. C.H. Mendis, Zeke A. Piskulich, and Ward H. Thompson, “Tests of the Stokes-Einstein Relation through the Shear Viscosity Activation Energy of Water,” J. Phys. Chem. B. 123, 5857–5865, (2019).
  24. Zeke A. Piskulich and Ward H. Thompson, “The activation energy for water reorientation differs between IR pump-probe and NMR measurements,” J. Chem. Phys. 149, (16), 164504–164504, (2018). Link
  25. Zeke A. Piskulich, Oluwaseun O. Mesele, and Ward H. Thompson, “Expanding the calculation of activation volumes: Self-diffusion in liquid water,” J. Chem. Phys. 148, (13), 134105–134105, (2018). Link
  26. Zeke A. Piskulich, Oluwaseun O. Mesele, and Ward H. Thompson, “Removing the barrier to the calculation of activation energies: Diffusion coefficients and reorientation times in liquid water,” J. Chem. Phys. 147, (13), 134103–134103, (2017). Link
  27. G. Sreenivasulu, P. Qu, E. Piskulich, V. M. Petrov, Y. K. Fetisov, A. P. Nosov, Hongwei Qu, and G. Srinivasan, “Shear strain mediated magneto-electric effects in composites of piezoelectric lanthanum gallium silicate or tantalate and ferromagnetic alloys,” Appl. Phys. Lett. 105, (3), 1–6, (2014). Link

Software & data

  1. Zeke A Piskulich and Ward H. Thompson, “Fluctuation Theory for Dynamics,” (2020). Link