The present review is concerned with continuum and other implicit models of solvation
effects. We will concentrate on the elements required to make such models successful and …

The environment plays a key role in the determination of the properties and reactivity of
substances in condensed phases. The complexity of chemical phenomena in solution has …

Nowadays, it is possible to perform ab initio calculations on relatively large molecules. The
vibrational frequencies obtained in this way differ from the observed frequencies, partly …

This review summarizes results concerning molecular interactions of nucleic acid bases as
revealed by advanced ab initio quantum chemical (QM) calculations published in last few …

The sequencing of DNA or proteins is procedurally complex and requires sophisticated
analytical techniques.[1, 2] DNA sequencing while a very powerful method requires …

A new parametrization of the Langevin dipole (LD) model is developed for ab initio
calculations of chemical processes in aqueous solution. This parametrization is …

A number of life-saving drugs require therapeutic drug monitoring (TDM) for safe and
effective use. Currently, however, TDM is performed using sophisticated analytical …

Ab initio B3LYP/6-31G* optimized geometries, vibrational frequencies, and absorption
intensities have been calculated for the l-alanine zwitterion (ALAZW) structures stabilized by …

Two-dimensional infrared (2D IR) spectroscopy was used to study the carbonyl vibrational
modes of guanine and cytosine bases in A-and B-form DNA. Located between 1600 and …

The dynamics of excited electronic states in self-assembled structures formed between silver
(I) ions and cytosine-containing DNA strands or monomeric cytosine derivatives were …