J
Jonathan H. Skone
Researcher at University of Chicago
Publications - 14
Citations - 1023
Jonathan H. Skone is an academic researcher from University of Chicago. The author has contributed to research in topics: Vibronic coupling & Hybrid functional. The author has an hindex of 10, co-authored 14 publications receiving 870 citations. Previous affiliations of Jonathan H. Skone include Brookhaven National Laboratory & Pennsylvania State University.
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Self-consistent hybrid functional for condensed systems
TL;DR: In this paper, a self-consistent scheme for determining the optimal fraction of exact exchange for full-range hybrid functionals is presented and applied to the calculation of band gaps and dielectric constants of solids.
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Nonempirical range-separated hybrid functionals for solids and molecules
TL;DR: In this article, a range-separated version of DDH functionals where short-and long-range components are matched using system-dependent, nonempirical parameters is introduced.
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Calculation of vibronic couplings for phenoxyl/phenol and benzyl/toluene self-exchange reactions: implications for proton-coupled electron transfer mechanisms.
TL;DR: The present analysis provides a new diagnostic for differentiating between the conventionally defined hydrogen atom transfer and proton-coupled electron transfer reactions, and provides insights into the fundamental physical differences between these two types of reactions.
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Toward the accurate calculation of pKa values in water and acetonitrile.
TL;DR: The methodology is shown to generally predict the pKa values for all the cases investigated to within 1 pH unit so long as the differential solvation error is larger than the systematic error in the gas-phase acidity calculations.
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Tuning Lewis Acidity of Metal–Organic Frameworks via Perfluorination of Bridging Ligands: Spectroscopic, Theoretical, and Catalytic Studies
TL;DR: This work establishes the important role of ligand perfluorination in enhancing MOF Lewis acidity and the potential of designing highly Lewis acidic MOFs for fine chemical synthesis.