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 …

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 …

Hydrogen-bonded nucleic acids base pairs substantially contribute to the structure and
stability of nucleic acids. The study presents reference ab initio structures and interaction …

The mechanisms that are responsible for the rapid deactivation of the 1nπ* and 1ππ*
excited singlet states of the 9H isomer of adenine have been investigated with …

The MP2 and CCSD (T) interaction energies of the following cyclic complexes were studied:
formic acid dimer (FO–FO), formamide dimer (FA–FA), formamidine dimer (FI–FI) …

The results of a comprehensive study on the double-proton transfer in Adenine− Thymine
(AT) and Guanine− Cytosine (GC) base pairs at room temperature in gas phase and with the …

Canonical, enol and imino tautomers of cytosine were studied theoretically in the gas phase,
in a microhydrated environment (1 and 2 waters) and in bulk water. The structures of …

Single and double proton-transfer reactions in Watson− Crick Guanine− Cytosine (GC) and
Adenine− Thymine (AT) radical cations have been studied using the hybrid density …

Exploratory electronic structure calculations have been performed with the CC2 (simplified
singles and doubles coupled-cluster) method for two conformers of the adenine (A) …

The optimized geometries, harmonic vibrational frequencies, and energies of the cyclic
structures of monohydrated guanine and adenine are computed using density functional …