 |
Daniel Sheppard Postdoctoral Research Associate at Los Alamos National Lab
B.S., University of California, Davis (2005)
Email: danielsheppard@lanl.gov
|
|||||
Current ResearchD. Sheppard, L. A. Collins, J. D. Kress, and C. W. Greef, Optical properties of Ga metal for melt signature (in preparation)D. Sheppard, J. D. Kress, and C. W. Greef, Temperature stabilization of γ-phase Uranium via quamtium molecular dynamics (in preparation) D. Sheppard and G. Henkelman, Global minimization of Bimetallic Nanoparticles via Alchemical Derivatives (in preparation) Publications11. Z. Pozun, K. Hansen, D. Sheppard, M. Rupp, K.-R. Müller, and G. Henkelman, Optimizing transition states via kernel-based machine learning, J. Chem. Phys. 136 174101 (2012). 10. D. Sheppard, P. Xiao, W. Chemelewski, D. D. Johnson, and G. Henkelman, A generalized solid-state nudged nlastic band method, J. Chem. Phys. 136 074103 (2012). 9. G. K. P. Dathar, D. Sheppard, K. J. Stevenson, and G. Henkelman, Kinetics of Li-ion Diffusion in Olivine Phosphates, Chem. Mater. 23 4032-4037 (2011). 8. D. Sheppard and G. Henkelman, Paths to which the nudged elastic band converges, J. Comput. Chem. 32, 1769 (2011). 7. B. C. Norris, D. G. Sheppard, G. Henkelman, and C. W. Bielawski, Kinetic and thermodynamic evaluation of the reversible n-heterocyclic carbene - isothiocyanate coupling reaction: applications in latent catalysis, J. Org. Chem. 76 (1), 301 (2011). 6. D. Sheppard, Methods for calculating chemical properties in the condensed phase, Ph.D. Thesis from the University of Texas at Austin 1-113 (2010). 5. D. Sheppard, G. Henkelman and O. A. von Lilienfeld, Alchemical derivatives of reaction energetics, J. Chem. Phys. 133, 084104 (2010). 4. S.-C. Li, Z. Zhang, D. Sheppard, B. D. Kay, J. M. White, Y. Du, I. Lyubinetsky, G. Henkelman, and Z. Dohnalek, Intrinsic diffusion of hydrogen on rutile TiO2(110), J. Am. Chem. Soc. 130, 9080-9888 (2008). 3. D. Sheppard, R. Terrell, and G. Henkelman, Optimization methods for finding minimum energy paths, J. Chem. Phys. 128, 134106 (2008). 2. C. D. Ablan, D. Sheppard, E. J. Beckman, M. M. Omstead, P. G. Jessop, Solubility of several analogues of triphenylphosphine in carbon dioxide, Green Chem. 7, 590 (2005). 1. P. G. Jessop, M. M. Olmstead, C. Ablan, M. Grabenauer, D. Sheppard, C. A. Eckert, C. L. Liotta, Carbon Dioxide as a Solubility "Switch" for the Reversible Dissolution of Highly Fluorinated Complexes and Reagents in Organic Solvents: Application to Crystallization, Inorg. Chem. 41, 3463 (2002). |
||||||
