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Developments and further applications of ephemeral data derived potentials.
J Chem Phys. 2023 Oct 14;159(14):144801. doi: 10.1063/5.0158710.
J Chem Phys. 2023.
PMID: 37815108
Random Structure Searching with Orbital-Free Density Functional Theory.
Witt WC, Shires BWB, Tan CW, Jankowski WJ, Pickard CJ.
Witt WC, et al.
J Phys Chem A. 2021 Feb 25;125(7):1650-1660. doi: 10.1021/acs.jpca.0c11030. Epub 2021 Feb 15.
J Phys Chem A. 2021.
PMID: 33586978
Free PMC article.
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Automatic differentiation for orbital-free density functional theory.
Tan CW, Pickard CJ, Witt WC.
Tan CW, et al. Among authors: witt wc.
J Chem Phys. 2023 Mar 28;158(12):124801. doi: 10.1063/5.0138429.
J Chem Phys. 2023.
PMID: 37003740
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ACEpotentials.jl: A Julia implementation of the atomic cluster expansion.
Witt WC, van der Oord C, Gelžinytė E, Järvinen T, Ross A, Darby JP, Ho CH, Baldwin WJ, Sachs M, Kermode J, Bernstein N, Csányi G, Ortner C.
Witt WC, et al.
J Chem Phys. 2023 Oct 28;159(16):164101. doi: 10.1063/5.0158783.
J Chem Phys. 2023.
PMID: 37870138
Item in Clipboard
libKEDF: An accelerated library of kinetic energy density functionals.
Dieterich JM, Witt WC, Carter EA.
Dieterich JM, et al. Among authors: witt wc.
J Comput Chem. 2017 Jun 30;38(17):1552-1559. doi: 10.1002/jcc.24806. Epub 2017 Apr 20.
J Comput Chem. 2017.
PMID: 28425568
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Hydrodynamics of C-Start Escape Responses of Fish as Studied with Simple Physical Models.
Witt WC, Wen L, Lauder GV.
Witt WC, et al.
Integr Comp Biol. 2015 Oct;55(4):728-39. doi: 10.1093/icb/icv016. Epub 2015 Apr 27.
Integr Comp Biol. 2015.
PMID: 25920507
Review.
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