… Base stacking is a major interaction … , base stacking has been extensively studied by
experimental and theoretical methods. Advanced quantum‐chemical calculations clarified that base …

… reference data, while relative discrepancies between quantum‐chemical (QM) and force‐field …
the vertical separation of base pairs predicted by quantum chemistry and derived from …

… Ab initio quantum-chemical calculations with inclusion of electron correlation significantly …
and energies of hydrogen bonded base pairs, nature of base stacking, interactions between …

… as the objects of the first systematical quantum-chemical calculations. These compounds do
… cluster models for quantum-chemical computations. The covalent nature of these structures …

… chemistry/sanna/jbsd.html http://www.albany.edu/chemistry/sarma/sponar.html Ab initio
quantum-chemical … bases, and to characterize the nature of the base-base interactions. Although …

… , which might have an impact on a further development of the covalently bonded base-pair
architecture. We also consider new covalent base pairs as analogues of Gao−Orgel model. …

… This study aims to cast light on the physico-chemical nature … using a comprehensive
quantum-chemical approach. As a … the-art quantum-chemical techniques along with quantum …

… The step from Quantum Mechanics to Quantum chemistry can in principle be situated in the
… 1928 providing insight into, to quote Pauling, the Nature of the Chemical Bond [3]. However …

… In this work we extend this study and report on a comprehensive quantum-chemical
analysis of the geometries and interaction energies of six water-mediated base pairs. …

This chapter first presents an overview of the history of quantum chemistry in order to show
how density functional theory (DFT) fits into the field as a whole. In Sect. 1.1, the history of …