We consider the problem of how a condensed molecular system approaches equilibrium, focusing on the particular case of water. We show, by means of extensive molecular dynamics simulations, that the existence of different types of degrees of freedom affects the dynamics of equilibration, and this influence is made most obvious in the system's temperature. When equipartition of energy does not hold in the initial, nonequilibrium state, the instantaneous temperature can be up to a few degrees lower than that observed under equipartition conditions, resulting in a Mpemba-like effect. Though our study considers water in particular, our findings apply more generally to condensed molecular systems.

The relationship between chemical structure and chiroptical properties is not always clearly understood. Nowadays, efforts to develop new systems with enhanced optical properties follow the trial‐error method. A large number of data would allow us to obtain more robust conclusions and guide research toward molecules with practical applications. In this sense, in this work we predict the chiroptical properties of millions of halogenated [6]helicenes in terms of the rotatory strength ( R ). We have used DFT calculations to randomly create derivatives including from 1 to 16 halogen atoms, that were then used as a data set to train different deep neural network models. These models allow us to i) predict the R _max for any halogenated [6]helicene with a very low computational cost, and ii) to understand the physical reasons that favour some substitutions over others. Finally, we synthesized derivatives with higher predicted R _max obtaining excellent correlation among the values obtained experimentally and the predicted ones.