702 citations · 1.7k across the 10 of their papers we have counts for
10 papers
Collective enhancement in dissipative quantum batteries
Javier Carrasco, Jerónimo R. Maze, Carla Hermann-Avigliano +1
We study a quantum battery made out of non-mutually interacting qubits coupled to a dissipative single electromagnetic field mode in a resonator. We quantify the charging energ…
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…
Enhancing sampling in atomistic simulations of solid state materials for batteries: a focus on olivine NaFePO4
Bruno Escribano, Ariel Lozano, Tijana Radivojevic +3
The study of ion transport in electrochemically active materials for energy storage systems requires simulations on quantum- atomistic- and mesoscales. The methods accessing these…
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…
Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces
Javier Carrasco, Wei Liu, Angelos Michaelides +1
Exploring the role of van der Waals (vdW) forces on the adsorption of molecules on extended metal surfaces has become possible in recent years thanks to exciting developments in de…
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…
Benzene Adsorbed on Metals: Concerted Effect of Covalency and van der Waals Bonding
Wei Liu, Javier Carrasco, Biswajit Santra +3
The adsorption of aromatic molecules on metal surfaces plays a key role in condensed matter physics and functional materials. Depending on the strength of the interaction between t…
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…