702 citations · 1.1k across the 4 of their papers we have counts for
6 papers
Free energy of (CoxMn1-x)3O4 mixed phases from machine-learning-enhanced ab initio calculations
Suzanne K. Wallace, Anton S. Bochkarev, Ambroise van Roekeghem +3
(CoxMn1-x)3O4 is a promising candidate material for solar thermochemical energy storage. A high-temperature model for this system would provide a valuable tool for evaluating its p…
Chirality at two-dimensional surfaces: A perspective from small molecule alcohol assembly on Au(111)
Melissa L. Liriano, Amanda M. Larson, Chiara Gattinoni +9
The delicate balance between H-bonding and van der Waals interactions determine the stability,structure and chirality of many molecular and supramolecular aggregates weakly adsorbe…
The Interplay of Covalency, Hydrogen Bonding and Dispersion Leads to a Long Range Chiral Network: The Example of 2-Butanol
Melissa L. Liriano, Javier Carrasco, Emily A. Lewis +6
The assembly of complex structures is driven by an interplay between several intermolecular interactions, from strong covalent bonds to weaker dispersion forces. Surface-based self…
A molecular perspective of water at metal interfaces
Javier Carrasco, Andrew Hodgson, Angelos Michaelides
Water/solid interfaces are relevant to a broad range of physicochemical phenomena and technological processes such as corrosion, lubrication, heterogeneous catalysis and electroche…
The role of van der Waals forces in water adsorption on metals
Javier Carrasco, Jiří Klimeš, Angelos Michaelides
The interaction of water molecules with metal surfaces is typically weak and as a result van der Waals (vdW) forces can be expected to be of importance. Here we account for the sys…
To wet or not to wet? Dispersion forces tip the balance for water-ice on metals
Javier Carrasco, Biswajit Santra, Jiří Klimeš +1
Despite widespread discussion, the role of van der Waals dispersion forces in wetting remains unclear. Here we show that non-local correlations contribute substantially to the wate…