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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
Catalytic water formation on platinum: a first-principles study.
Michaelides A, Hu P. Michaelides A, et al. J Am Chem Soc. 2001 May 9;123(18):4235-42. doi: 10.1021/ja003576x. J Am Chem Soc. 2001. PMID: 11457189
Different surface chemistries of water on Ru[0001]: from monomer adsorption to partially dissociated bilayers.
Michaelides A, Alavi A, King DA. Michaelides A, et al. J Am Chem Soc. 2003 Mar 5;125(9):2746-55. doi: 10.1021/ja028855u. J Am Chem Soc. 2003. PMID: 12603164
Identification of general linear relationships between activation energies and enthalpy changes for dissociation reactions at surfaces.
Michaelides A, Liu ZP, Zhang CJ, Alavi A, King DA, Hu P. Michaelides A, et al. J Am Chem Soc. 2003 Apr 2;125(13):3704-5. doi: 10.1021/ja027366r. J Am Chem Soc. 2003. PMID: 12656593
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
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
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
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
Positive charge States and possible polymorphism of gold nanoclusters on reduced ceria.
Zhang C, Michaelides A, King DA, Jenkins SJ. Zhang C, et al. Among authors: michaelides a. J Am Chem Soc. 2010 Feb 24;132(7):2175-82. doi: 10.1021/ja906687f. J Am Chem Soc. 2010. PMID: 20102238
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
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