Jonathan H. Skone

Scientific Computing Consultant

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

Experience

• 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

Publications

• 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 pK_a 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 Kr_n-H, (n: 1 → 9)
  J. Mol. Struc. (THEOCHEM) 630, 151 (2003).
• J. H. Skone and E. Curotto
  Canonical parallel tempering simulations of Ar_n-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).