34 citations · 44 across the 3 of their papers we have counts for
8 papers
Bridging the gap between mesoscopic and molecular models of solid/liquid interfaces out-of-equilibrium
Aaron R Finney, Matteo Salvalaglio
Solid/liquid interfaces control various processes of technological relevance in the process industry and many fundamental physicochemical phenomena. This work examines the link bet…
Electrochemistry, Ion Adsorption and Dynamics in the Double Layer: A Study of NaCl(aq) on Graphite
Aaron R. Finney, Ian J. McPherson, Patrick R. Unwin +1
Graphite is a ubiquitous electrode material with particular promise for use in e.g., energy storage and desalination devices, but very little is known about the properties of the g…
Time-independent free energies from metadynamics via Mean Force Integration
Veselina Marinova, Matteo Salvalaglio
Inspired by thermodynamic integration, we propose a method for the calculation of time-independent free energy profiles from history-dependent biased simulations via Mean Force Int…
3BrY nucleation: from dimers to needle-like clusters
Federico Giberti, Matteo Salvalaglio, Marco Mazzotti +1
The nucleation of 1,3,5-Tris(4-bromophenyl)- benzene (3BrY) occurs through the formation of amorphous intermediates. However, a detailed experimental characterization of the struct…
Dynamics and thermodynamics of Ibuprofen conformational isomerism at the crystal/solution interface
Veselina Marinova, Geoffrey P. F. Wood, Ivan Marziano +1
Conformational flexibility of molecules involved in crystal growth and dissolution is rarely investigated in detail, and usually considered to be negligible in the formulation of m…
Building Maps in Collective Variable Space
Ilaria Gimondi, Gareth A. Tribello, Matteo Salvalaglio
Enhanced sampling techniques such as umbrella sampling and metadynamics are now routinely used to provide information on how the thermodynamic potential, or free energy, depends on…