The latest Open Access articles published in Computational and Theoretical Chemistry.

Oxygen reduction reaction on TiO2 rutile (1 1 0) surface in the presence of bridging hydroxyl groups Quantum chemical study of the complexation process of bis-β-d-glucopyranosyl diazacrown derivative with aspirin and paracetamol molecules The damped Ehrenfest (D-Eh) method: Application to non-adiabatic reaction paths Bonding in B2 and B2+: Insights from full configuration interaction and valence bond studies A rigorous nonorthogonal configuration interaction approach for the calculation of electronic couplings between diabatic states applied to singlet fission Density functional theory studies of the uncatalysed gas-phase oxidative dehydrogenation conversion of n-hexane to hexenes A DFT study of molecular adsorption on titania-supported AuRh nanoalloys Assessment of different basis sets and DFT functionals for the calculation of structural parameters, vibrational modes and ligand binding energies of Zr4O2(carboxylate)12 clusters