Παρακολούθηση
Daniel Sheppard
Daniel Sheppard
Los Alamos National Lab
Η διεύθυνση ηλεκτρονικού ταχυδρομείου έχει επαληθευτεί στον τομέα lanl.gov - Αρχική σελίδα
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Παρατίθεται από
Παρατίθεται από
Έτος
Optimization methods for finding minimum energy paths
D Sheppard, R Terrell, G Henkelman
The Journal of chemical physics 128, 134106, 2008
18602008
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
9082012
Calculations of Li-ion diffusion in olivine phosphates
GKP Dathar, D Sheppard, KJ Stevenson, G Henkelman
Chemistry of Materials 23 (17), 4032-4037, 2011
2952011
Paths to which the nudged elastic band converges
D Sheppard, G Henkelman
Journal of computational chemistry 32 (8), 1769-1771, 2011
2142011
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
1502008
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
1262014
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
1162012
Alchemical derivatives of reaction energetics
D Sheppard, G Henkelman, OA von Lilienfeld
The Journal of chemical physics 133 (8), 2010
772010
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
712002
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
442011
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
382017
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
332014
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
332014
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
332014
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
242005
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
192021
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
112021
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
102018
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
82015
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
72020
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