Recent theoretical and algorithmic developments have improved the accuracy with which
path integral dynamics methods can include nuclear quantum effects in simulations of …

Classical empirical force fields have dominated biomolecular simulation for over 50 years.
Although widely used in drug discovery, crystal structure prediction, and biomolecular …

Adsorption of surfactants to fluid interfaces occurs in numerous technological and daily-life
contexts. The coverage at the interface and other properties of the formed adsorption layers …

Abstract The Bernal-Fowler ice rules stipulate that each water molecule in an ice crystal
should form four hydrogen bonds. However, in extreme or constrained conditions, the …

Calculating sublimation enthalpies of molecular crystal polymorphs is relevant to a wide
range of technological applications. However, predicting these quantities at first-principles …

We investigate the density isobar of water and the melting temperature of ice using six
different density functionals. Machine-learning potentials are employed to ensure …

Vibrational spectroscopy is a cornerstone technique for molecular characterization and
offers an ideal target for the computational investigation of molecular materials. Building on …

Infrared and Raman spectroscopy are widely used for the characterization of gases, liquids,
and solids, as the spectra contain a wealth of information concerning, in particular, the …

We present a highly accurate and transferable parametrization of water using the atomic
cluster expansion (ACE). To efficiently sample liquid water, we propose a novel approach …

We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be
applied to condensed-phase systems by approximating the quasi-centroid potential of mean …