In contrast to widely familiar acid-base behavior in solution, single molecules of NH3 and
HCl do not react to form the ionic salt, NH+ 4Cl–, in isolation. We applied anion …

Multi-stimuli responsive materials have been attractive for their wide potential applications.
The most important but still a challenge is the design of the material and the explanation of …

Density functional theory calculations have been preformed on a series of hydrogen-bonded
complexes of substituted aliphatic and aromatic carboxylic acids with ammonia. Molecular …

The hydrogen bond interaction of pyridine with sulfonic and phosphonic acid moieties at the
surface of SBA-15 ordered mesoporous silica has been studied by a combination of solid …

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 ionic dissociation of hydrobromic acid in an aqueous environment is studied by density
functional theory calculations on the water clusters HBr (H2O) n, n= 1–4. The equilibrium …

The homogeneous nucleation of three gases, NO2, H2O, and NH3, to form NH4NO3
aerosols and HONO gas is proposed to be a new significant source of atmospheric HONO …

A simple practical method for predicting the acidity constants (as p K a values) of
chlorophenols is proposed based on density functional theory calculations of a series of …

The quantum effects on the proton-transfer reaction in the N2H7+ cluster has been studied
using the classical ab initio Monte Carlo method and a one-dimensional model for the …

Environmental context Nitrous acid is an important atmospheric trace gas, but the sources
and the chemical mechanisms of its production are not well understood. This study explores …