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On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.
Santra B, Klimes J, Tkatchenko A, Alfè D, Slater B, Michaelides A, Car R, Scheffler M. Santra B, et al. Among authors: slater b. J Chem Phys. 2013 Oct 21;139(15):154702. doi: 10.1063/1.4824481. J Chem Phys. 2013. PMID: 24160528
Here, we report a detailed study with several xc functionals (semi-local, hybrid, and vdW inclusive approaches) on ice Ih and six proton ordered phases of ice. Consistent with our previous study [B. Santra, J. Klimes, D. Alfe, A. Tkatchenko, B. Slater, A. Mic …
Here, we report a detailed study with several xc functionals (semi-local, hybrid, and vdW inclusive approaches) on ice Ih and six proton ord …
Melting the ice one layer at a time.
Michaelides A, Slater B. Michaelides A, et al. Among authors: slater b. Proc Natl Acad Sci U S A. 2017 Jan 10;114(2):195-197. doi: 10.1073/pnas.1619259114. Epub 2017 Jan 3. Proc Natl Acad Sci U S A. 2017. PMID: 28049848 Free PMC article. No abstract available.
Surface energy and surface proton order of ice Ih.
Pan D, Liu LM, Tribello GA, Slater B, Michaelides A, Wang E. Pan D, et al. Among authors: slater b. Phys Rev Lett. 2008 Oct 10;101(15):155703. doi: 10.1103/PhysRevLett.101.155703. Epub 2008 Oct 9. Phys Rev Lett. 2008. PMID: 18999613 Free article.
362 results