dan photo   Daniel Sheppard
Staff Scientist at Los Alamos National Lab

B.S., University of California, Davis (2005)
Ph.D., University of Texas, Austin (2010)

Email: danielsheppard@lanl.gov
Phone: (505) 606-2130
FAX: (505) 665-3046


Current Research

D. Errandonea, L. Burakovsky, S. McLeod, S. P. Chen, D. Sheppard, D. L. Preston, D. Santamaria-Perez, and H. Cynn, High-pressure melting of Niobium and stability of the bcc phase close to melting (in preparation)

C. W. Greeff, and D. Sheppard, A Measure of Electron-Ion Coupling at High temperature with Application to γ-Uranium (in preparation)


16. D. Sheppard, S. Mazevet, F. J. Cherne, R. C. Albers, K. Kadau, T. C. Germann, J. D. Kress, and L. A. Collins, Dynamical and transport properties of liquid gallium at high pressures, Phys. Rev. E. 91 063101 (2015).

15. D. Sheppard, J. D. Kress, S. Crockett, L. A. Collins, and M. P. Desjarlais, Combining Kohn-Sham and orbital-free density-functional theory for Hugoniot calculations to extreme pressures, Phys. Rev. E. 90 063314 (2014).

14. K. Falk, C. McCoy, C. L. Fryer, C. W. Greeff, A. L. Hungerford, D. S. Montgomert, D. W. Schmidt, D. G. Sheppard, J. R. Williams, T. R. Boehly, and J. F. Benage, Temperature measurements of shocked silica aerogel foam, Phys. Rev. E. 90 033107 (2014).

13. P. Xiao, D. Sheppard, J. Rogal, and G. Henkelman, A Generalized Solid-State Dimer Method, J. Chem. Phys. 140 174104 (2014).

12. L. Burakovsky, S. P. Chem, D. L. Preston, and D. G. Sheppard, Z Methodology for Phase Diagram Studies: Platinum and Tantalum as Examples, J. Phys.: Conf. Ser. 500 162001 (2014).

11. 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).


  • DFT song
  • An article on stupidity
  • Rugby Try: Duke2009
  • Texas Graduate Rugby Club

  • Family Art

  • Larry Foss: Art
  • Laura Tietjen's Shop: BeadedSister by La.Ti.Da. NeckArt