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physics.chem-ph2026
SC3: The Multi-Solvent Solubility Challenge and Benchmark
Vansh Ramani, Har Ashish Arora, Dhairya Kuchhal +4
Solubility prediction is a standard benchmark in computational chemistry, yet multi-solvent models which reportedly approach the experimental-noise ceiling (i.e. the aleatoric limi…
physics.chem-ph2019
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…