Publications: 2021 - Present

  1. Axel Gomez, Ward H. Thompson, and Damien Laage
     submitted (2024).
    "Proton Transport in Water is Doubly-Gated by Sequential Hydrogen-Bond Exchanges"
  1. Shaun R. Kelsey, Georgii Griaznov, Andrew D. Spaeth, Daron E. Janzen, Justin T. Douglas, Ward H. Thompson, and Mikhail V. Barybin
    Chemical Communications submitted (2024).
    "Tuning the Redox Profile of the 6,6’-Biazulenic Platform through Functionalization along Its Molecular Axis"
  1. Elizabeth R. Bartlett, Ashley K. Borkowski, Christian K. Nilles, James D. Blakemore, and Ward H. Thompson
    Journal of Physical Chemistry B submitted (2024).
    "Entropy Drives Accelerated Ion Diffusion upon Carbon Dioxide-Expansion of Electrolytes"
  1. Zeke A. Piskulich, Damien Laage, and Ward H. Thompson
    Chemical Science 15, 2197-2204 (2024).
    "A Structure-Dynamics Relationship Enables Prediction of the Water Hydrogen Bond Exchange Activation Energy from Experimental Data"
  1. Christian K. Nilles, Ashley K. Borkowski, Elizabeth R. Bartlett, Matthew A. Stalcup, Hyun-Jin Lee, Kevin C. Leonard, Bala Subramaniam, Ward H. Thompson, and James D. Blakemore
    Journal of the American Chemical Society 146, 2398-2410 (2024).
    "Mechanistic Basis of Carbon Dioxide-Promoted Electrolyte Conductivity: A Joint Experimental-Theoretical Study"
  1. Pauf Neupane, David M. Bartels, and Ward H.\ Thompson
    Journal of Physical Chemistry B 128, 567-575 (2024).
    "Exploring the Unusual Reactivity of the Hydrated Electron with CO2"
    ACS Editors' Choice
  1. Anastasia G. Ilgen, Hasini S. Senanayake, Ward H. Thompson, and Jeffery A. Greathouse
    Environmental Science: Nano 10, 3025-3038 (2023).
    "Structure and Energetics of Hydrogen Bonding Networks in Dilute HOD/H2O Solutions Confined in Silica Nanopores"
  1. Hasini S. Senanayake, Pubudu N. Wimalasiri, Sahan M. Godahewa, Ward H. Thompson, and Jeffery A. Greathouse
    Journal of Physical Chemistry C 127, 16567-16578 (2023).
    "An Ab Initio-Derived Force Field for Amorphous Silica Interfaces for Use in Molecular Dynamics Simulations"
  1. Pauf Neupane, David M. Bartels, and Ward H. Thompson
    Journal of Physical Chemistry B 127, 7361-7371 (2023).
    "An Empirically Optimized One-Electron Pseudopotential for the Hydrated Electron. A Proof-of-Concept Study" (Marsha I. Lester Festschift)
  1. Pauf Neupane, David M. Bartels, and Ward H. Thompson
    Journal of Physical Chemistry B 127, 5941-5947 (2023).
    "Relation between the Hydrated Electron Solvation Structure and Its Partial Molar Volume"
  1. Steven W. Rick and Ward H. Thompson
    Journal of Chemical Physics 158, 194504 (2023).
    "Effects of Polarizability and Charge Transfer on Water Dynamics and the Underlying Activation Energies"
  1. Zeke A. Piskulich, Ashley K. Borkowski, and Ward H. Thompson
    Physical Chemistry Chemical Physics 25, 12820-12832 (2023).
    "A Maxwell Relation for Dynamical Timescales with Application to the Pressure and Temperature Dependence of Water Self-Diffusion and Shear Viscosity"
    2023 HOT PCCP Article
  1. Ashley K. Borkowski, N. Ian Campbell, and Ward H. Thompson
    Journal of Chemical Physics 158, 064507 (2023).
    "Direct Calculation of the Temperature Dependence of 2D-IR Spectra. Urea in Water" (Invited for a Special Issue on 25th Anniversary of 2D IR)
  1. Pauf Neupane, David M. Bartels, and Ward H. Thompson
    Journal of Physical Chemistry Letters 13, 8971-8977 (2022).
    "Investigation of the Failure of Marcus Theory for Hydrated Electron Reactions"
  1. Ashley K. Borkowski and Ward H. Thompson
    Journal of Physical Chemistry B 126, 6700-6712 (2022).
    "Shining (Infrared) Light on the Hofmeister Series: Driving Forces for Changes in the Water Vibrational Spectra in Alkali-Halide Salt Solutions"
  1. Hasini S. Senanayake, Jeffery A. Greathouse, and Ward H. Thompson
    Journal of Chemical Physics 157, 034702 (2022).
    "Probing Electrolyte-Silica Interactions through Simulations of the Infrared Spectroscopy of Nanoscale Pores" (Invited for a Special Issue on Fluids Meet Solids)
  1. Axel Gomez, Zeke A. Piskulich, Ward H. Thompson, and Damien Laage
    Journal of Physical Chemistry Letters 13, 4660-4666 (2022).
    "Water Diffusion Proceeds via a Hydrogen-Bond Jump Exchange Mechanism"
  1. Salman A. Khan, Sahan M. Godahewa, Pubudu N. Wimalasiri, Ward H. Thompson, Susannah L. Scott and Baron Peters
    Chemistry of Materials 34, 3920-3930 (2022).
    "Modeling the Structural Heterogeneity of Vicinal Silanols and Its Effects on TiCl4 Grafting onto Amorphous Silica"
  1. Zeke A. Piskulich, Damien Laage, and Ward H. Thompson
    Journal of Physical Chemistry A 125, 9941-9952 (2021).
    "Using Activation Energies to Elucidate Mechanisms of Water Dynamics" (Invited Perspective, Cover Article)
  1. Pubudu N. Wimalasiri, Joyce Nguyen, Hasini S. Senanayake, Brian B. Laird, and Ward H. Thompson
    Journal of Physical Chemistry C 125, 23418-23434 (2021).
    "Amorphous Silica Slab Models with Variable Surface Roughness and Silanol Density for Use in Simulations of Dynamics and Catalysis"
  1. Sean A. Roget, Zeke A. Piskulich, Ward H. Thompson, and Michael D. Fayer
    Journal of the American Chemical Society 143, 14855-14868 (2021).
    "Identical Water Dynamics in Acrylamide Hydrogels, Polymers, and Monomers in Solution: Ultrafast IR Spectroscopy and Molecular Dynamics Simulations"
  1. Zeke A. Piskulich and Ward H. Thompson
    Journal of Chemical Theory and Computation 17, 2659-2671 (2021).
    "Examining the Role of Different Molecular Interactions on Activation Energies and Activation Volumes in Liquid Water"
  1. Ankita Katiyar and Ward H. Thompson
    Journal of Physical Chemistry A 125, 2374-2384 (2021).
    "Temperature Dependence of Alanine Dipeptide Conformational Equilibria from Simulations at a Single Temperature"
  1. Hasini S. Senanayake, Jeffery A. Greathouse, Anastasia G. Ilgen, and Ward H. Thompson
    Journal of Chemical Physics 154, 104503 (2021).
    "Simulations of the IR and Raman Spectra of Water Confined in Amorphous Silica Slit Pores"
  1. Zeke A. Piskulich, Damien Laage, and Ward H. Thompson
    Journal of Chemical Physics 154, 064501 (2021).
    "On the Role of Hydrogen-Bond Exchanges in the Spectral Diffusion of Water"
  1. Ashley K. Borkowski, Zeke A. Piskulich and Ward H. Thompson
    Journal of Physical Chemistry B 125, 350-359 (2021).
    "Examining the Hofmeister Series through Activation Energies. Water Diffusion in Alkali-Halide Solutions"