Sequence and conformation effects on ionization potential and charge distribution of homo-nucleobase stacks using M06-2X hybrid density functional theory calculations - Rooman, Marianne; Wintjens, René (Journal of biomolecular structure & dynamics, 2014)
Keywords: charge distribution; charge transfer; DNA - chemistry; DNA stacks; electron holes; homo-nucleobase stacks; hybrid density functional theory; Models, Theoretical; Nucleic Acid Conformation; oxidative damage; quantum chemistry calculations; radical cations; spin density distribution; vertical ionization potential