Aqueous Zn batteries promise high energy density but suffer from Zn dendritic growth and
poor low‐temperature performance. Here, we overcome both challenges by using an …

The proton is the smallest atomic particle, and in aqueous solution it is the smallest hydrated
ion, having only two waters in its first hydration shell. In this article we survey key aspects of …

The hydration of biomolecules is one of the fundamental processes underlying the
construction of living matter. The formation of the native conformation of most biomolecules …

Despite more than 50 years of investigation, it is still unclear how the underlying structure of
relaxor ferroelectrics gives rise to their defining properties, such as ultrahigh piezoelectric …

Classical molecular dynamics (MD) simulations and quantum chemical density functional
theory (DFT) calculations have been employed in the present study to investigate the …

Modification of the water hydrogen bond network imposed by disaccharides is known to
serve as a bioprotective agent in living organisms, though its comprehensive understanding …

It was found in the literature that the use of CHARMM-modified TIP3P (mTIP3P) water model
in molecular dynamics (MD) simulations resulted in a less realistic peptide folding, as …

We carried out first-principles simulations of liquid water under ambient conditions using a
dielectric-dependent hybrid functional, where the fraction of exact exchange is set equal to …

The contribution of hydrogen bonding interactions to the formation of local density
inhomogeneities in supercritical water at near-critical conditions has been extensively …

The Debye relaxation function is widely used to describe the large dielectric dispersion of
ambient water around 20 GHz. However, from a theoretical point of view, this function is …