52 citations · 67 across the 3 of their papers we have counts for
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cond-mat.stat-mech2021
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…
cond-mat.stat-mech2015★ 52 cited
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…