Jonathan H. Skone
Argonne National Laboratory
Materials Science Division
9700 Cass Avenue, Building 241
Argonne, IL 60439
The University of Chicago
Institute for Molecular Engineering
5640 South Ellis Avenue
Chicago, IL 60637
Phone: (773) 834-7370
Email: jhskone at uchicago edu
Institute for Molecular Engineering
5640 South Ellis Avenue
Chicago, IL 60637
Phone: (773) 834-7370
Email: jhskone at uchicago edu
Former Computational Scientist
Education
- 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
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
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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).