Michaelides A - Search Results

1

Accurate prediction of ice nucleation from room temperature water.

Davies MB, Fitzner M, Michaelides A. Davies MB, et al. Among authors: michaelides a. Proc Natl Acad Sci U S A. 2022 Aug 2;119(31):e2205347119. doi: 10.1073/pnas.2205347119. Epub 2022 Jul 25. Proc Natl Acad Sci U S A. 2022. PMID: 35878028 Free PMC article.

2

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

3

Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations.

Sosso GC, Chen J, Cox SJ, Fitzner M, Pedevilla P, Zen A, Michaelides A. Sosso GC, et al. Among authors: michaelides a. Chem Rev. 2016 Jun 22;116(12):7078-116. doi: 10.1021/acs.chemrev.5b00744. Epub 2016 May 26. Chem Rev. 2016. PMID: 27228560 Free PMC article.

4

Melting the ice one layer at a time.

Michaelides A, Slater B. Michaelides A, et al. 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.

5

Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces.

Fitzner M, Joly L, Ma M, Sosso GC, Zen A, Michaelides A. Fitzner M, et al. Among authors: michaelides a. J Chem Phys. 2017 Sep 28;147(12):121102. doi: 10.1063/1.4997698. J Chem Phys. 2017. PMID: 28964019

6

Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation.

Fitzner M, Sosso GC, Pietrucci F, Pipolo S, Michaelides A. Fitzner M, et al. Among authors: michaelides a. Nat Commun. 2017 Dec 22;8(1):2257. doi: 10.1038/s41467-017-02300-x. Nat Commun. 2017. PMID: 29273707 Free PMC article.

7

Fast and accurate quantum Monte Carlo for molecular crystals.

Zen A, Brandenburg JG, Klimeš J, Tkatchenko A, Alfè D, Michaelides A. Zen A, et al. Among authors: michaelides a. Proc Natl Acad Sci U S A. 2018 Feb 20;115(8):1724-1729. doi: 10.1073/pnas.1715434115. Epub 2018 Feb 5. Proc Natl Acad Sci U S A. 2018. PMID: 29432177 Free PMC article.

8

Heterogeneous seeded molecular dynamics as a tool to probe the ice nucleating ability of crystalline surfaces.

Pedevilla P, Fitzner M, Sosso GC, Michaelides A. Pedevilla P, et al. Among authors: michaelides a. J Chem Phys. 2018 Aug 21;149(7):072327. doi: 10.1063/1.5029336. J Chem Phys. 2018. PMID: 30134662 Free article.

9

Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods.

Brandenburg JG, Zen A, Fitzner M, Ramberger B, Kresse G, Tsatsoulis T, Grüneis A, Michaelides A, Alfè D. Brandenburg JG, et al. Among authors: michaelides a. J Phys Chem Lett. 2019 Feb 7;10(3):358-368. doi: 10.1021/acs.jpclett.8b03679. Epub 2019 Jan 10. J Phys Chem Lett. 2019. PMID: 30615460

10

Ice is born in low-mobility regions of supercooled liquid water.

Fitzner M, Sosso GC, Cox SJ, Michaelides A. Fitzner M, et al. Among authors: michaelides a. Proc Natl Acad Sci U S A. 2019 Feb 5;116(6):2009-2014. doi: 10.1073/pnas.1817135116. Epub 2019 Jan 22. Proc Natl Acad Sci U S A. 2019. PMID: 30670640 Free PMC article.

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