52 citations · 67 across the 3 of their papers we have counts for
5 papers
Solubility of organic salts in solvent-antisolvent mixtures: A combined experimental and molecular dynamics simulations approach
Zoran Bjelobrk, Ashwin Kumar Rajagopalan, Dan Mendels +3
We combine molecular dynamics simulations with experiments to estimate solubilities of organic salts in complex growth environments. We predict the solubility by simulations of the…
Solubility prediction of organic molecules with molecular dynamics simulations
Zoran Bjelobrk, Dan Mendels, Tarak Karmakar +2
We present a molecular dynamics simulation method for the computation of the solubility of organic crystals in solution. The solubility is calculated based on the equilibrium free…
Naphthalene crystal shape prediction from molecular dynamics simulations
Zoran Bjelobrk, Pablo M. Piaggi, Thilo Weber +3
We used molecular dynamics simulations to predict the steady state crystal shape of naphthalene grown from ethanol solution. The simulations were performed at constant supersaturat…
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…
Overcoming timescale and finite-size limitations to compute nucleation rates from small scale Well Tempered Metadynamics simulations
Matteo Salvalaglio, Pratyush Tiwary, Giovanni Maria Maggioni +2
Condensation of a liquid droplet from a supersaturated vapour phase is initiated by a prototypical nucleation event. As such it is challenging to compute its rate from atomistic mo…