Order parameters (ie, collective variables) are often used to describe the behavior of
systems as they capture different features of the free energy surface. Yet, most coarse …

We examine the interplay between organization and dynamics in bulk liquid acetonitrile.
Using angularly resolved radial distribution functions, g (r, θ), derived from molecular …

Nonaqueous redox flow batteries use liquid electrolytes containing redox-active organic
molecules (redoxmers) as their energy storage medium. To maximize energy density, the …

Progress in understanding liquid ethylene carbonate (EC) and propylene carbonate (PC) on
the basis of molecular simulation, emphasizing simple models of interatomic forces, is …

Gradient-domain machine learning (GDML) force fields have shown excellent accuracy,
data efficiency, and applicability for molecules with hundreds of atoms, but the employed …

Lanthanide–ligand complexes are key components of technological applications, and their
properties depend on their structures in the solution phase, which are challenging to resolve …

Commercializing production of 5-hydroxymethylfurfural (HMF) from glucose has been
hindered by low conversion of glucose and moderate HMF yields and selectivity. While it is …

Redox-active molecules are of interest in many fields, such as medicine, catalysis, or energy
storage. In particular, in supercapacitor applications, they can be grafted to ionic liquids to …

We study the effect of macroscopic electric fields on the structure of water/acetonitrile
mixtures at high acetonitrile content by molecular dynamics simulations. We find that the …

Optical Kerr effect (OKE) spectroscopy is a method that measures the time-dependent
change of the birefringence induced by an optical laser pulse using another optical laser …