| Optimization methods for finding minimum energy paths D Sheppard, R Terrell, G Henkelman The Journal of chemical physics 128, 134106, 2008 | 1983 | 2008 |
| A generalized solid-state nudged elastic band method D Sheppard, P Xiao, W Chemelewski, DD Johnson, G Henkelman The Journal of chemical physics 136 (7), 2012 | 1011 | 2012 |
| Calculations of Li-ion diffusion in olivine phosphates GKP Dathar, D Sheppard, KJ Stevenson, G Henkelman Chemistry of Materials 23 (17), 4032-4037, 2011 | 309 | 2011 |
| Paths to which the nudged elastic band converges D Sheppard, G Henkelman Journal of computational chemistry 32 (8), 1769-1771, 2011 | 235 | 2011 |
| Intrinsic Diffusion of Hydrogen on Rutile TiO2(110) SC Li, Z Zhang, D Sheppard, BD Kay, JM White, Y Du, I Lyubinetsky, ... Journal of the American Chemical Society 130 (28), 9080-9088, 2008 | 152 | 2008 |
| Solid-state dimer method for calculating solid-solid phase transitions P Xiao, D Sheppard, J Rogal, G Henkelman The Journal of chemical physics 140 (17), 2014 | 150 | 2014 |
| Optimizing transition states via kernel-based machine learning ZD Pozun, K Hansen, D Sheppard, M Rupp, KR Müller, G Henkelman The Journal of chemical physics 136 (17), 2012 | 122 | 2012 |
| Alchemical derivatives of reaction energetics D Sheppard, G Henkelman, OA von Lilienfeld The Journal of chemical physics 133 (8), 2010 | 80 | 2010 |
| Carbon dioxide as a solubility “switch” for the reversible dissolution of highly fluorinated complexes and reagents in organic solvents: Application to crystallization PG Jessop, MM Olmstead, CD Ablan, M Grabenauer, D Sheppard, ... Inorganic chemistry 41 (13), 3463-3468, 2002 | 73 | 2002 |
| Kinetic and thermodynamic evaluation of the reversible N-heterocyclic carbene− isothiocyanate coupling reaction: applications in latent catalysis BC Norris, DG Sheppard, G Henkelman, CW Bielawski The Journal of Organic Chemistry 76 (1), 301-304, 2011 | 46 | 2011 |
| Ejecta transport, breakup and conversion WT Buttler, SK Lamoreaux, RK Schulze, JD Schwarzkopf, JC Cooley, ... Journal of Dynamic Behavior of Materials 3, 334-345, 2017 | 42 | 2017 |
| Combining Kohn-Sham and orbital-free density-functional theory for Hugoniot calculations to extreme pressures D Sheppard, JD Kress, S Crockett, LA Collins, MP Desjarlais Physical Review E 90 (6), 063314, 2014 | 40 | 2014 |
| Z methodology for phase diagram studies: platinum and tantalum as examples L Burakovsky, SP Chen, DL Preston, DG Sheppard Journal of Physics: Conference Series 500 (16), 162001, 2014 | 36 | 2014 |
| Temperature measurements of shocked silica aerogel foam K Falk, CA McCoy, CL Fryer, CW Greeff, AL Hungerford, DS Montgomery, ... Physical Review E 90 (3), 033107, 2014 | 33 | 2014 |
| Multiphase tin equation of state using density functional theory DA Rehn, CW Greeff, L Burakovsky, DG Sheppard, SD Crockett Physical Review B 103 (18), 184102, 2021 | 30 | 2021 |
| Solubility of several analogues of triphenylphosphine in carbon dioxide CD Ablan, D Sheppard, EJ Beckman, MM Olmstead, PG Jessop Green Chemistry 7 (8), 590-594, 2005 | 24 | 2005 |
| Understanding the transport and break up of reactive ejecta WT Buttler, RK Schulze, JJ Charonko, JC Cooley, JE Hammerberg, ... Physica D: Nonlinear Phenomena 415, 132787, 2021 | 17 | 2021 |
| Extended Lagrangian excited state molecular dynamics JA Bjorgaard, D Sheppard, S Tretiak, AMN Niklasson Journal of Chemical Theory and Computation 14 (2), 799-806, 2018 | 10 | 2018 |
| Dynamical and transport properties of liquid gallium at high pressures D Sheppard, S Mazevet, FJ Cherne, RC Albers, K Kadau, TC Germann, ... Physical Review E 91 (6), 063101, 2015 | 8 | 2015 |
| Studies of reactive and nonreactive metals–ejecta–transporting nonreactive and reactive gases and vacuum WT Buttler, JC Cooley, JE Hammerberg, RK Schulze, JD Schwarzkopf, ... AIP Conference Proceedings 2272 (1), 2020 | 7 | 2020 |
Graeme HenkelmanProfessor of Chemistry, University of TexasVerified email at utexas.edu
