Chemists prefer to describe reactions in terms of the properties of isolated systems, chosen
to yield information on the behavior of a given reactant under perturbation by another …

The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …

Recent progress in the development of ab initio molecular dynamics methods for the
computation of infrared absorption spectra in condensed molecular systems is reviewed and …

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 …

Electronic states and solvation of Cu and Ag aqua ions are investigated by comparing the
Cu2++ e-→ Cu+ and Ag2++ e-→ Ag+ redox reactions using density functional-based …

Computational modelling is a vital tool in the research of batteries and their component
materials. Atomistic models are key to building truly physics-based models of batteries and …

The Schlenk equilibrium is a complex reaction governing the presence of multiple chemical
species in solution of Grignard reagents. The full characterization at the molecular level of …

X-ray absorption spectroscopy (XAS) has been employed to study the coordination of the
Ag+ ion in aqueous solution. The conjunction of extended X-ray absorption fine structure …

Structural and dynamical properties of the hydration of Li+⁠, Na+⁠, and K+ in liquid water at
ambient conditions were studied by first principles molecular dynamics. Our simulations …

We discuss the applicability of finite temperature Car–Parrinello molecular dynamics
simulations for the calculation of infrared spectra of complex molecular systems, either in the …