A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …

The existence of a two-center, three-electron hemibond in the first solvation shell of• OH (aq)
has long been a matter of debate. The hemibond manifests in ab initio molecular dynamics …

The water radical cation H2O+ is an important intermediate in radiation chemistry and
radiobiology, and its role in radical reactions has recently attracted much attention. However …

Benzoin condensation is one of the oldest rigorously described organic reactions, having
been discovered in 1832 by Liebig and Wöhler. It creates a new C–C bond and a …

The particle swarm optimization method in conjunction with density functional calculations is
used to search the lower energy structures for the cationic water clusters (H 2 O) 5+ …

The basin hopping search algorithm in conjunction with second-order Møller–Plesset
perturbation theory is used to determine the lowest energy structures of the radical cation …

A proton transfer process is usually dominant in several biological phenomena such as the
energy relaxation of photo-excited DNA base pairs and a charge relay process in Ser-His …

Cl−(H2O) n (n= 1–4) clusters were investigated using a basin‐hopping (BH) algorithm
coupled with density functional theory (DFT). Structures, energetics, thermodynamics …

Structural evolution of ionized water radical cations (H2O) n+, n= 5–8, is studied by ab intio
methods. A structure searching method based on the previous understanding of the …

Cl−(H2O) n (n= 5–6) clusters were investigated using a basin hopping (BH) method coupled
with density functional theory (DFT). Structures, energetics, thermodynamics, and vibrational …