This Review aims to critically analyse the emerging field of chemical reactivity at aqueous
interfaces. The subject has evolved rapidly since the discovery of the so-called 'on-water …

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 …

Fluid phase transitions inside single, isolated carbon nanotubes are predicted to deviate
substantially from classical thermodynamics. This behaviour enables the study of ice …

Phosphorylation is an essential chemical reaction for life. This reaction generates
fundamental cell components, including building blocks for RNA and DNA, phospholipids for …

We report unambiguous spectroscopic evidence of peptide bond formation at the air–water
interface, yielding a possible mechanism providing insight into the formation of modern …

Vibrational spectroscopy of water contains a wealth of information about the structure and
dynamics of this fascinating substance. Theoretical modeling of fundamental vibrational …

Maps that relate spectroscopic properties of a vibrational mode and collective solvent
coordinates have proven useful in theoretical vibrational spectroscopy of condensed-phase …

Calculation of accurate water–water interaction energies is of fundamental importance in
computational modeling of many biological and chemical phenomena. We have obtained …

Noble metals, like platinum (Pt), palladium (Pd) and gold (Au), that possess special
electronic configurations, are popularly used in renewable energy technologies of oxygen …

The ionization state of organic molecules at the air–water interface and the related problem
of the surface pH of water have significant consequences on the catalytic role of the surface …