Life as we know it is dependent upon water, or more specifically salty water. Without
dissolved ions, the interactions between biological molecules are insufficiently complex to …

Although water-in-salt (WIS) electrolytes have significantly extended the voltage window of
aqueous batteries and supercapacitors, the inevitable precipitation of highly concentrated …

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

Structures and relative stabilities of neutral acetonitrile clusters up to decamer have been
investigated. We used the ABCluster code to thoroughly explore the potential energy …

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

Porous membranes with numerous pores on membrane surface and vertical inner transfer
paths display fast molecular transport. Molecules need drill into confined pores on …

While the physicochemical properties as well as the NMR and vibration spectroscopic data
of the mixtures of ionic liquids (ILs) with molecular solvents undergo a drastic change …

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 …

Vibrational sum-frequency-generation (VSFG) spectroscopy is a versatile technique for
probing molecular organization at interfaces. There is a growing recognition that dynamic …

Proton transfer at the interface of solvents are of great importance in chemistry and biology.
Despite their importance, there are very rare computational models that do describe the …