Semiempirical (SE) methods can be derived from either Hartree–Fock or density functional
theory by applying systematic approximations, leading to efficient computational schemes …

Almost 50 years have passed from the first computer simulations of water, and a large
number of molecular models have been proposed since then to elucidate the unique …

In light of the pressing need for efficient carbon capture solutions, our study investigates the
simultaneous adsorption of water (H2O) and carbon dioxide (CO2) as a function of relative …

The MB-pol many-body potential has recently emerged as an accurate molecular model for
water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol …

Vibrational spectroscopy is a powerful approach to visualising interfacial phenomena.
However, extracting structural and dynamical information from vibrational spectra is a …

The structure of liquid water as a function of temperature is investigated through the
modeling of infrared and Raman spectra along with structural order parameters calculated …

Develo** a molecular-level understanding of the properties of water is central to
numerous scientific and technological applications. However, accurately modeling water …

In this study, we explore the impact of alkali metal ions (Li+, Na+, K+, Rb+, and Cs+) on the
hydration structure of water using molecular dynamics simulations carried out with MB-nrg …

Accurate and efficient simulation of liquids, such as water and salt solutions, using high-level
wave function theories is still a formidable task for computational chemists owing to the high …

Vibrational sum-frequency generation (vSFG) spectroscopy is used to determine the
molecular structure of water at a model sea-spray aerosol surface. Both measured and …