We report an in-depth study on the gas-phase reactions of singlet O2[a(1)Δg] with methionine (Met) at different ionization and hydration states (including deprotonated [Met - H](-), hydrated deprotonated [Met - H](-)(H2O)1,2, and hydrated protonated MetH(+)(H2O)1,2), using guided-ion-beam scattering mass spectrometry. The measurements include the effects of collision energy (Ecol) on reaction c...

In this work, we have studied the microsolvation of phenol in water. We started by identifying initial configurations phenol-water clusters using classical molecular dynamics. The are optimised at ωB97XD/aug-cc-pVDZ level theory. To understand interaction between and solvating water molecules, performed a quantum theory atoms molecules (QTAIM) analysis. results show that structures similar to t...

A chemical microsolvation model for solution phase bond dissociation enthalpy (BDE) evaluation by means of molecular dynamics is presented. In this simple model, the primary solvent effect on the BDE values was estimated by placing of fi ve water molecules nearby the studied functional groups evenly. Furthermore, the secondary solvent effect was refl ected using the conductor like screening mod...