Angelos Michaelides
Overview
Explore the profile of Angelos Michaelides including associated specialties, affiliations and a list of published articles.
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Articles
172
Citations
2267
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Recent Articles
1.
Tribello G, Bonomi M, Bussi G, Camilloni C, Armstrong B, Arsiccio A, et al.
J Chem Phys
. 2025 Mar;
162(9).
PMID: 40035582
In computational physics, chemistry, and biology, the implementation of new techniques in shared and open-source software lowers barriers to entry and promotes rapid scientific progress. However, effectively training new software...
2.
Thiemann F, Scalliet C, Muller E, Michaelides A
Proc Natl Acad Sci U S A
. 2025 Feb;
122(9):e2416932122.
PMID: 40020187
Two-dimensional (2D) materials display nanoscale dynamic ripples that significantly impact their properties. Defects within the crystal lattice are the elementary building blocks to tailor the material's morphology. While some studies...
3.
Weber I, Penschke C, Michaelides A, Morgenstern K
Nano Lett
. 2025 Jan;
25(6):2188-2194.
PMID: 39885831
The solvation of ions at interfaces is important to areas as diverse as atmospheric sciences, energy materials, and biology. Despite the significance, fundamental understanding, particularly at the molecular level, remains...
4.
Coquinot B, Bui A, Toquer D, Michaelides A, Kavokine N, Cox S, et al.
Nat Nanotechnol
. 2025 Jan;
PMID: 39747601
The world of nanoscales in fluidics is the frontier where the continuum of fluid mechanics meets the atomic, and even quantum, nature of matter. While water dynamics remains largely classical...
5.
Della Pia F, Zen A, Kapil V, Thiemann F, Alfe D, Michaelides A
J Chem Phys
. 2024 Dec;
161(22).
PMID: 39655676
Water confined in nanoscale cavities plays a crucial role in everyday phenomena in geology and biology, as well as technological applications at the water-energy nexus. However, even understanding the basic...
6.
Nadeem I, Penschke C, Chen J, Torrelles X, Wilson A, Hussain H, et al.
J Am Chem Soc
. 2024 Nov;
146(49):33443-33451.
PMID: 39586092
Metal-oxide aqueous interfaces are important in areas as varied as photocatalysis and mineral reforming. Crucial to the chemistry at these interfaces is the structure of the electrical double layer formed...
7.
Thiemann F, ONeill N, Kapil V, Michaelides A, Schran C
J Phys Condens Matter
. 2024 Nov;
37(7).
PMID: 39577092
Machine learning potentials have revolutionised the field of atomistic simulations in recent years and are becoming a mainstay in the toolbox of computational scientists. This paper aims to provide an...
8.
ONeill N, Schran C, Cox S, Michaelides A
Phys Chem Chem Phys
. 2024 Oct;
26(42):26933-26942.
PMID: 39417378
Dissolution of ionic salts in water is ubiquitous, particularly for NaCl. However, an atomistic scale understanding of the process remains elusive. Simulations lend themselves conveniently to studying dissolution since they...
9.
Berger F, Schumann J, Reocreux R, Stamatakis M, Michaelides A
J Am Chem Soc
. 2024 Oct;
PMID: 39356554
Bringing molecules together on a catalytic surface is a prerequisite for bimolecular and recombination reactions. However, in the absence of attractive interactions between reactants, such as hydrogen bonds, this poses...
10.
Kaur H, Della Pia F, Batatia I, Advincula X, Shi B, Lan J, et al.
Faraday Discuss
. 2024 Sep;
256:120-138.
PMID: 39329168
Calculating sublimation enthalpies of molecular crystal polymorphs is relevant to a wide range of technological applications. However, predicting these quantities at first-principles accuracy - even with the aid of machine...