John J. Karnes, Ph.D.
karnes@llnl.gov
Theoretical & Computational Chemistry
Staff Scientist, Lawrence Livermore National Laboratory
Livermore, California, USA

In a nutshell: Theoretical studies of molecular structure, dynamics, and reactivity at liquid interfaces. Molecular simulations of polymers.

Selected Publications:

1. Karnes, J. J.*; Weitzner, S. E.; Akhade, S. A.; Baker, S. A.; Duoss; E. B.; Varley, J. B. A Hybrid
   Quantum-Classical Study of Ion Adsorption at the Copper Electrode. J. Phys. Chem. C 2022, 126,
   12413-12423.
   
2. Karnes, J. J.*; Weisgraber, T. H.; Oakdale, J. S.; Mettry, M.; Shusteff, M; and Biener, J. On the
   Network Topology of Crosslinked Acrylate Photopolymers: A Molecular Dynamics Case Study. J.
   Phys. Chem. B 2020, 124, 9204-9215.
   
3. Karnes, J. J.; Benjamin, I. Miscibility at the Immiscible Liquid/Liquid Interface: A Molecular Dynamics Study of Thermodynamics and Mechanism. J. Chem. Phys. 2018, 148, 034707.
   
4. Karnes, J. J.; Benjamin, I. SN2 Reaction Rate Enhancement by β-cyclodextrin at the Liquid/Liquid Interface. J. Phys. Chem. C 2017, 121, 19209-19217.
   
5. Karnes, J. J.; Benjamin, I. Geometric and Energetic Considerations of Surface Fluctuations During Ion Transfer Across the Water-Immiscible Organic Liquid Interface. J. Chem. Phys. 2016, 145, 014701.
6. Karnes, J. J.; Gobrogge, E. A.; Walker, R. A.; Benjamin, I. Unusual Structure and Dynamics at Silica/Methanol and Silica/Ethanol Interfaces: A Molecular Dynamics and Nonlinear Optical Study. J. Phys. Chem. B 2016, 120, 1569-1578

Full CV:

karnes_cv.pdf
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