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Daniel Sheppard - Publications

Affiliations: 
2005-2010 Chemistry University of Texas at Austin, Austin, Texas, U.S.A. 
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14 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2018 Bjorgaard JA, Sheppard D, Tretiak S, Niklasson AMN. Extended lagrangian excited state molecular dynamics. Journal of Chemical Theory and Computation. PMID 29316401 DOI: 10.1021/Acs.Jctc.7B00857  0.382
2015 Sheppard D, Mazevet S, Cherne FJ, Albers RC, Kadau K, Germann TC, Kress JD, Collins LA. Dynamical and transport properties of liquid gallium at high pressures. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 91: 063101. PMID 26172802 DOI: 10.1103/Physreve.91.063101  0.321
2014 Sheppard D, Kress JD, Crockett S, Collins LA, Desjarlais MP. 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. PMID 25615229 DOI: 10.1103/Physreve.90.063314  0.366
2014 Xiao P, Sheppard D, Rogal J, Henkelman G. Solid-state dimer method for calculating solid-solid phase transitions. The Journal of Chemical Physics. 140: 174104. PMID 24811622 DOI: 10.1063/1.4873437  0.688
2012 Pozun ZD, Hansen K, Sheppard D, Rupp M, Müller KR, Henkelman G. Optimizing transition states via kernel-based machine learning. The Journal of Chemical Physics. 136: 174101. PMID 22583204 DOI: 10.1063/1.4707167  0.649
2012 Sheppard D, Xiao P, Chemelewski W, Johnson DD, Henkelman G. A generalized solid-state nudged elastic band method. The Journal of Chemical Physics. 136: 074103. PMID 22360232 DOI: 10.1063/1.3684549  0.686
2011 Sheppard D, Henkelman G. Paths to which the nudged elastic band converges. Journal of Computational Chemistry. 32: 1769-71; author repl. PMID 21328409 DOI: 10.1002/jcc.21748  0.526
2011 Norris BC, Sheppard DG, Henkelman G, Bielawski CW. 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. PMID 21121630 DOI: 10.1021/Jo101850G  0.42
2011 Dathar GKP, Sheppard D, Stevenson KJ, Henkelman G. Calculations of Li-ion diffusion in olivine phosphates Chemistry of Materials. 23: 4032-4037. DOI: 10.1021/Cm201604G  0.519
2011 Sheppard D, Henkelman G. Paths to which the nudged elastic band converges Journal of Computational Chemistry. 32: 1769-1771. DOI: 10.1002/Jcc.21748  0.567
2010 Sheppard D, Henkelman G, von Lilienfeld OA. Alchemical derivatives of reaction energetics. The Journal of Chemical Physics. 133: 084104. PMID 20815557 DOI: 10.1063/1.3474502  0.536
2010 Sheppard D, Henkelman GA, Lilienfeld OAV. Publisher’s Note: “Alchemical derivatives of reaction energetics” [J. Chem. Phys. 133, 084104 (2010)] Journal of Chemical Physics. 133: 99901-99901. DOI: 10.1063/1.3490336  0.494
2008 Li SC, Zhang Z, Sheppard D, Kay BD, White JM, Du Y, Lyubinetsky I, Henkelman G, Dohnálek Z. Intrinsic diffusion of hydrogen on rutile TiO2(110). Journal of the American Chemical Society. 130: 9080-8. PMID 18563900 DOI: 10.1021/Ja8012825  0.524
2008 Sheppard D, Terrell R, Henkelman G. Optimization methods for finding minimum energy paths. The Journal of Chemical Physics. 128: 134106. PMID 18397052 DOI: 10.1063/1.2841941  0.594
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