Daniel Sheppard

Affiliations: 
2005-2010 Chemistry University of Texas at Austin, Austin, Texas, U.S.A. 
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"Daniel Sheppard"
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Bjorgaard JA, Sheppard D, Tretiak S, et al. (2018) Extended lagrangian excited state molecular dynamics. Journal of Chemical Theory and Computation
Sheppard D, Mazevet S, Cherne FJ, et al. (2015) Dynamical and transport properties of liquid gallium at high pressures. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 91: 063101
Sheppard D, Kress JD, Crockett S, et al. (2014) Combining Kohn-Sham and orbital-free density-functional theory for Hugoniot calculations to extreme pressures. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 90: 063314
Xiao P, Sheppard D, Rogal J, et al. (2014) Solid-state dimer method for calculating solid-solid phase transitions. The Journal of Chemical Physics. 140: 174104
Pozun ZD, Hansen K, Sheppard D, et al. (2012) Optimizing transition states via kernel-based machine learning. The Journal of Chemical Physics. 136: 174101
Sheppard D, Xiao P, Chemelewski W, et al. (2012) A generalized solid-state nudged elastic band method. The Journal of Chemical Physics. 136: 074103
Sheppard D, Henkelman G. (2011) Paths to which the nudged elastic band converges. Journal of Computational Chemistry. 32: 1769-71; author repl
Norris BC, Sheppard DG, Henkelman G, et al. (2011) Kinetic and thermodynamic evaluation of the reversible N-heterocyclic carbene-isothiocyanate coupling reaction: applications in latent catalysis. The Journal of Organic Chemistry. 76: 301-4
Dathar GKP, Sheppard D, Stevenson KJ, et al. (2011) Calculations of Li-ion diffusion in olivine phosphates Chemistry of Materials. 23: 4032-4037
Sheppard D, Henkelman G. (2011) Paths to which the nudged elastic band converges Journal of Computational Chemistry. 32: 1769-1771
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