This chapter reviews the theoretical background for continuum models of solvation, recent
advances in their implementation, and illustrative examples of their use. Continuum models …

Ab initio quantum-chemical calculations with inclusion of electron correlation made since
1994 (such reliable calculations were not feasible before) significantly modified our view on …

The excited-state properties of uracil, thymine, and nine other derivatives of uracil have been
studied by steady-state and time-resolved spectroscopy. The excited-state lifetimes were …

Hydrogen bonding of DNA bases was investigated by reliable nonempirical ab initio
calculations. Gradient optimization was carried out on 30 DNA base pairs using the Hartree …

Interactions of DNA bases frequently involve the DNA base amino groups. In contrast to the
empirical force fields, the ab initio calculations predict nonplanar DNA base amino groups …

The energetic provisions for Löwdin's DNA mutational mechanism (Löwdin, PO Rev. Mod.
Phys. 1963, 35, 724) of the formation of substitution DNA mutations were investigated for the …

In this work we investigate different forms of electron binding in the mass-selected and
cooled nucleobases uracil, thymine and cytosine and their water clusters. In …

Oxidation of uracil (U) and thymine (5-Me-U) are believed to play a role in genetic instability
because of the changes these oxidations cause in the ionization constants (p K a values) …

Gas-phase studies concerning interactions between neutral or charged species in molecular
clusters allow for the investigation of the forces which govern structures and reaction …

The infrared spectra of gas-phase uracil, thymine, and adenine have been recorded from
100 to 3700 cm− 1 at a resolution of 1 cm− 1. The vibrational band positions and qualitative …