The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …

Providing clean water and sufficient affordable energy to all without compromising the
environment is a key priority in the scientific community. Many recent studies have focused …

We perform ab initio molecular dynamics (AIMD) simulation of liquid water in the canonical
ensemble at ambient conditions using the strongly constrained and appropriately normed …

By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-
interaction error in semilocal density functional theory (DFT) and thereby furnish a more …

The comprehension of silicate oligomer formation during the initial stage of zeolite synthesis
is of significant importance. In this study, we investigated the effect of chloride ions (Cl–) on …

We present a combined computational and experimental study of the photoelectron
spectrum of a simple aqueous solution of NaCl. Measurements were conducted on …

We study the importance of self-interaction errors in density functional approximations for
various water–ion clusters. We have employed the Fermi–Löwdin orbital self-interaction …

Ions transiting biomembranes might pass readily from water through ion-specific membrane
proteins if these protein channels provide environments similar to the aqueous solution …

Molecular dynamics simulation is an efficient method to study ion-pair association in high
temperature supercritical fluid. Interatomic potentials based on neural-network machine …

A clear picture of the local solvation structure around halide anions in liquid water remains
elusive. This discussion has been stimulated by pioneering simulation results that proposed …