We present an overview of recent static and time-resolved vibrational spectroscopic studies
of liquid water from ambient conditions to the supercooled state, as well as of crystalline and …

From the stability of colloidal suspensions to the charging of electrodes, electric double
layers play a pivotal role in aqueous systems. The interactions between interfaces, water …

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 …

From a glass of water to glaciers in Antarctica, water–air and ice–air interfaces are abundant
on Earth. Molecular-level structure and dynamics at these interfaces are key for …

We provide a detailed description of the structure of water at the interface with the air (liquid–
vapor LV interface) from state-of-the-art DFT-based molecular dynamics simulations. For the …

Interfacial water structures have been studied intensively by probing the O–H stretch mode
of water molecules using sum-frequency generation (SFG) spectroscopy. This surface …

Experiments and computer simulations have established that liquid water's surfaces can
deviate in important ways from familiar bulk behavior. Even in the simplest case of an air …

Portland cement (PC) is ubiquitously used in construction for centuries, yet the elucidation of
its early-age hydration remains a challenge. Understanding the initial hydration progress of …

Density functional theory-based molecular dynamics simulations are increasingly being
used for simulating aqueous interfaces. Nonetheless, the choice of the appropriate density …

Computational studies of liquid water and its phase transition into vapor have traditionally
been performed using classical water models. Here, we utilize the Deep Potential …