Jonathan H. Skone

Computational Scientist


  • Ph.D. in Theoretical Chemistry, Pennsylvania State University (2008)
  • BSc. in Chemistry, Arcadia University.

Professional Affiliations

  • American Chemical Society (ACS)
  • American Physical Society (APS)

Areas of Interest

  • Modeling of the interfacial region in electrocatalytic and photocatalytic reactions
  • Density functional development for condensed matter systems
  • Nonadiabatic dynamics of electron and proton-coupled electron transfer


  • 2015 – present, Scientific Computing Consultant; Institute for Molecular Engineering
  • 2014 – 2015, Postdoctoral Research Associate; Institute for Molecular Engineering, Argonne National Laboratory
  • 2012 – 2014, Postdoctoral Research Associate; Department of Chemistry, University of California Davis
  • 2008 – 2011, Research Associate; Chemistry Department, Brookhaven National Laboratory


  • J. Skone, M. Govoni, and G. Galli
    Nonempirical range-separated hybrid functionals for solids and molecules
    Phys. Rev. B 93, 235106 (2016).
  • A. P. Gaiduk, M. Govoni, R. Seidel, J. Skone, B. Winter, and G. Galli
    Photoelectron spectra of aqueous solutions from first principles
    J. Am. Chem. Soc. Commun. 138, 6912 (2016).
  • J. H. Skone, M. Govoni and G. Galli
    Self-consistent hybrid functional for condensed systems
    Physical Review B, 89, 195112 (2014).
  • J.T. Muckerman, J. H. Skone, M. Ning and Y. Wasada-Tsutui
    Toward the accurate calculation of pKa values in water and acetonitrile
    Biochimica et Biophysica Acta (BBA) – Bioenergetics, (2013).
  • A. Hazra, J. H. Skone and S. Hammes-Schiffer
    Combining the Nuclear-electronic Orbital approach with vibronic coupling theory: calculation of the tunneling splitting for malonaldehyde
    J. Chem. Phys. 130, 054108 (2009).
  • M. K. Ludlow, J. H. Skone and S. Hammes-Schiffer
    Substituent effects on the vibronic coupling for the phenoxyl/phenol self-exchange reaction
    J. Phys. Chem. B 112, 336 (2008).
  • S. Hammes-Schiffer, E. Hatcher, H. Ishikita, J. H. Skone, and A. V. Soudackov
    Theoretical Studies of Proton-Coupled Electron Transfer: Models and Concepts Relevant to Photosystem II
    Coordination Chemistry Reviews 252, 384 (2008).
  • J. H. Skone, A. V. Soudackov and S. Hammes-Schiffer
    Calculation of vibronic couplings for phenoxyl/phenol and benzyl/toluene self-exchange reactions: implications for proton-coupled electron transfer mechanisms
    J. Am. Chem. Soc. 128, 16655 (2006).
  • J. H. Skone, M. V. Pak and S. Hammes-Schiffer
    Nuclear-electronic orbital nonorthogonal configuration interaction approach
    J. Chem. Phys. 123, 134108 (2005).
  • J. H. Skone and E. Curotto
    A structurally driven spectral transform Lanczos method for mixed quantum - classical canonical simulations (MQCC): The thermodynamics of Kr10-H and the energies of Krn-H, (n: 1 → 9)
    J. Mol. Struc. (THEOCHEM) 630, 151 (2003).
  • J. H. Skone and E. Curotto
    Canonical parallel tempering simulations of Arn-HF clusters (n = 1-12): thermodynamic properties and the red shift as a function of temperature
    J. Chem. Phys. 117, 7137 (2002).
  • J. H. Skone and E. Curotto
    Two Krylov space algorithms for repeated large scale sparse matrix diagonalization
    J. Chem. Phys. 116, 3210 (2002).