It has been recently discovered that chemical reactions at aqueous interfaces can be orders
of magnitude faster compared to conventional bulk phase reactions, but despite its wide …

Electrochemical or photoelectrochemcial oxidation of water to form hydrogen peroxide
(H2O2) or hydroxyl radicals (• OH) offers a very attractive route to water disinfection, and the …

We have performed density functional theory based molecular dynamics (MD) simulations of
the˙ OH radical in solution using self-interaction corrected (SIC) methods. We use a scheme …

A comparative study of OH, O3, and H2O equilibrium aqueous solvation and gas-phase
accommodation on liquid water at 300 K is performed using a combination of ab initio …

The stability of various alkoxy/aryloxy/peroxy radicals, as well as TEMPO and triplet
dioxygen (3O2) has been explored at a variety of theoretical levels. Good correlations …

Interaction of the hydroxyl radical with the liquid water surface was studied using classical
molecular dynamics computer simulations. From a series of scattering trajectories, the …

The adsorption of a series of atoms and small molecules and radicals (H, C, N, O, NH, OH,
H2O, CH3, and NH3) on hexagonal crystalline and amorphous ice clusters were obtained …

It has been speculated that the presence of OH (H2O) n clusters in the troposphere could
have significant effects on the solar absorption balance and the reactivity of the hydroxyl …

Using a combination of photostimulated desorption and resonance-enhanced multiphoton
ionization techniques, OH radicals photodesorbed from amorphous solid water at low …

We have combined the AMOEBA09 polarizable force field with the ONIOM (QM: MM)
method to rationalize binding energies and binding preferences of the OH, HCO, and CH3 …