A full-dimensional spin–orbit (SO)-corrected potential energy surface (PES) is developed for
the Cl+ CH 3 NH 2 multi-channel system. Using the new PES, a comprehensive reaction …

Quantum chemistry computations have been used to investigate hydrogen-atom abstraction
by chlorine atom from protonated and N-acetylated amino acids. The results are consistent …

The anion photoelectron spectra of Cl−⋅⋅⋅ CD3CDO, Cl−⋅⋅⋅(CD3CDO) 2, Br−⋅⋅⋅
CH3CHO, and I−⋅⋅⋅ CH3CHO are presented with electron stabilisation energies of 0.55 …

We have examined a number of hydrogen-abstraction reactions and assessed various
theoretical procedures with regard to their performance for geometry optimization and for …

Ab initio and density functional theory calculations are used to monitor the process wherein
a OH· radical is allowed to approach the various CH groups of a Leu dipeptide, with its …

We characterize the exothermic low/submerged-barrier hydrogen-abstraction (HCl+
CH2NH2/CH3NH) as well as, for the first time, the endothermic high-barrier amino …

We have assessed computational methodologies for calculating the rate constants for
hydrogen abstraction by Cl• for a selection of 12 reactions. For the conventional approach of …

We have used computational quantum chemistry to investigate the thermochemistry of α-
hydrogen abstraction from the full set of amino acids normally found in proteins, as well as …

The reactivity of 10 charged phenyl radicals toward several amino acids was examined in
the gas phase in a dual-cell Fourier transform ion cyclotron resonance mass spectrometer …

We investigate the reaction pathways of the Cl+ CH3CN system: hydrogen abstraction,
methyl substitution, hydrogen substitution, and cyanide substitution, leading to HCl+ …