Immediately on the discovery of the halogen molecules, their chemistry was closely linked
with that of water. For some time, it was thought that water was a constituent of chlorine. The …

By reclassifying atoms as QM or MM on-the-fly, adaptive QM/MM dynamics simulations can
utilize small QM subsystems whose locations and contents are continuously and …

The difference-based adaptive solvation quantum mechanics/molecular mechanics
(adQM/MM) method (J. Chem. Theory Comput. 2009, 5, 2212) as implemented in the Amber …

It is well-known that single H3N− HCl and H2O− HCl acid− base pairs do not react to form
the ion pairs, H4N+ Cl− and H3O+ Cl−, in isolation. On the basis of ab initio method, we …

The electric field experienced by an acid molecule in the acid–water cluster depends on its
local environment comprising of surrounding water molecules. A critical field of about 193 …

The dissociation of strong acids into water is a fundamental process in chemistry and
biology. Determining the minimum number of water molecules that can result in an ionic …

The acid dissociation constants (K a) of HCl, HBr, and HI are determined using the equation
K _ a= K_ a^'f_ HA^ ∞, where K_ a^'is the apparent dissociation constant and f_ HA^ ∞ is …

The structural and thermodynamic properties of HCl (H2O) n clusters with n= 4–10 are
studied using Born–Oppenheimer replica exchange molecular dynamics simulations with …

In this work, we present a study of the ability of different semiempirical methods to describe
intermolecular interactions in water solution. In particular, we focus on methods based on …

The structural rearrangement process for the HCl (H2O) 4 cluster has been studied by path-
integral molecular dynamics simulations, where 'on-the-fly'calculation of the potential energy …