Daniel Sheppard
Affiliations: | 2005-2010 | Chemistry | University of Texas at Austin, Austin, Texas, U.S.A. |
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Publications
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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 |