Dissociation of ascorbic acid in aqueous solution
Laboratory of quantum chemistry and chemical physics of nanosystems studies the spatial and electronic structure as well as the mechanisms of transformations of organic and inorganic substances at the molecular level.
Methods: Hartree-Fock theory, perturbation theory, density functional theory, time-dependent density functional theory, semiempirical methods, molecular dynamics in Car-Parrinello and Born-Oppenheimer variants.
Objects we can simulate:
- cluster models for solids;
- adsorption complexes;