Aqueous rechargeable Zn metal batteries (ARZBs) are extensively studied recently because
of their low‐cost, high‐safety, long lifespan, and other unique merits. However, the terrible …

CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …

Cocrystallization is an old technique and remains the focus of several research groups
working in the field of Chemistry and Pharmacy. This technique is basically in field for …

Energy dissipation in water is very fast and more efficient than in many other liquids. This
behavior is commonly attributed to the intermolecular interactions associated with hydrogen …

The secondary electrostatic interaction (SEI) model is often used to predict and explain
relative hydrogen bond strengths of self-assembled systems. The SEI model oversimplifies …

Halogen bonding occurs between molecules featuring Lewis acidic halogen substituents
and Lewis bases. It is often rationalized as a predominantly electrostatic interaction and thus …

In the present work, we introduce two new metrics ie hydrogen-bond strength and charge-
transfer between the donor/acceptor water molecules as a measure of hydrogen-bond …

The nature of resonance-assisted hydrogen bonds (RAHB) is still subject of an ongoing
debate. We therefore analyzed the σ and π charge redistributions associated with the …

The hypothesis that liquid water can separate into two phases in the supercooled state has
been supported by recent experimental and theoretical studies. However, whether such …

As an essential interaction in nature, hydrogen bonding plays a crucial role in many material
formations and biological processes, requiring deeper understanding. Here, using density …