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The microscopic features of heterogeneous ice nucleation may affect the macroscopic morphology of atmospheric ice crystals.
Cox SJ, Raza Z, Kathmann SM, Slater B, Michaelides A. Cox SJ, et al. Among authors: michaelides a. Faraday Discuss. 2013;167:389-403. doi: 10.1039/c3fd00059a. Faraday Discuss. 2013. PMID: 24640502
Simulating ice nucleation, one molecule at a time, with the 'DFT microscope'.
Michaelides A. Michaelides A. Faraday Discuss. 2007;136:287-97; discussion 309-28. doi: 10.1039/b616689j. Faraday Discuss. 2007. PMID: 17955816
On thin ice: surface order and disorder during pre-melting.
Bishop CL, Pan D, Liu LM, Tribello GA, Michaelides A, Wang EG, Slater B. Bishop CL, et al. Among authors: michaelides a. Faraday Discuss. 2009;141:277-92; discussion 309-46. doi: 10.1039/b807377p. Faraday Discuss. 2009. PMID: 19227362
Surface energy and surface proton order of the ice Ih basal and prism surfaces.
Pan D, Liu LM, Tribello GA, Slater B, Michaelides A, Wang E. Pan D, et al. Among authors: michaelides a. J Phys Condens Matter. 2010 Feb 24;22(7):074209. doi: 10.1088/0953-8984/22/7/074209. Epub 2010 Feb 3. J Phys Condens Matter. 2010. PMID: 21386387
Understanding corrosion inhibition with van der Waals DFT methods: the case of benzotriazole.
Gattinoni C, Michaelides A. Gattinoni C, et al. Among authors: michaelides a. Faraday Discuss. 2015;180:439-58. doi: 10.1039/c4fd00273c. Epub 2015 Apr 24. Faraday Discuss. 2015. PMID: 25907526
The Many Faces of Heterogeneous Ice Nucleation: Interplay Between Surface Morphology and Hydrophobicity.
Fitzner M, Sosso GC, Cox SJ, Michaelides A. Fitzner M, et al. Among authors: michaelides a. J Am Chem Soc. 2015 Oct 28;137(42):13658-69. doi: 10.1021/jacs.5b08748. Epub 2015 Oct 15. J Am Chem Soc. 2015. PMID: 26434775
Density oscillations in a nanoscale water film on salt: insight from ab initio molecular dynamics.
Liu L, Krack M, Michaelides A. Liu L, et al. Among authors: michaelides a. J Am Chem Soc. 2008 Jul 9;130(27):8572-3. doi: 10.1021/ja8014296. Epub 2008 Jun 13. J Am Chem Soc. 2008. PMID: 18549204
Interfacial water: a first principles molecular dynamics study of a nanoscale water film on salt.
Liu LM, Krack M, Michaelides A. Liu LM, et al. Among authors: michaelides a. J Chem Phys. 2009 Jun 21;130(23):234702. doi: 10.1063/1.3152845. J Chem Phys. 2009. PMID: 19548745
Proton transfer in adsorbed water dimers.
Hu XL, Klimes J, Michaelides A. Hu XL, et al. Among authors: michaelides a. Phys Chem Chem Phys. 2010 Apr 28;12(16):3953-6. doi: 10.1039/b924422k. Epub 2010 Feb 25. Phys Chem Chem Phys. 2010. PMID: 20379486
Large variation of vacancy formation energies in the surface of crystalline ice.
Watkins M, Pan D, Wang EG, Michaelides A, VandeVondele J, Slater B. Watkins M, et al. Among authors: michaelides a. Nat Mater. 2011 Oct;10(10):794-8. doi: 10.1038/nmat3096. Nat Mater. 2011. PMID: 21892176
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