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 …

Differences in the extent of protonation of functional groups lying on either side of water–
hydrophobe interfaces are deemed essential to enzymatic catalysis, molecular recognition …

Computer simulation methods, such as Monte Carlo or molecular dynamics, are very
powerful theoretical techniques to provide detailed and essentially exact informations on …

The simulation of liquids by ab initio molecular dynamics (AIMD) has been a subject of
intense activity over the last two decades. The significant increase in computational …

We use second-harmonic generation (SHG), molecular dynamics simulation, and theoretical
modeling to study the response of the neat liquid water–air interface to changes in 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 …

Chemistry occurring at or near the surface of aqueous droplets and thin films in the
atmosphere influences air quality and climate. Molecular dynamics simulations are …

The hydrogen bond (HB), arguably the most important non-covalent interaction in chemistry,
is getting renewed attention particularly in materials engineering. We address herein HB …