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Sequence and conformation effects on ionization potential and charge distribution of homo-nucleobase stacks using M06-2X hybrid density functional theory calculations.

par Rooman, Marianne ;Wintjens, René
Référence Journal of biomolecular structure & dynamics, 32, 4, page (532-545)
Publication Publié, 2014-04

Article révisé par les pairs

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Titre:	Sequence and conformation effects on ionization potential and charge distribution of homo-nucleobase stacks using M06-2X hybrid density functional theory calculations.
Auteur:	Rooman, Marianne; Wintjens, René
Informations sur la publication:	Journal of biomolecular structure & dynamics, 32, 4, page (532-545)
Statut de publication:	Publié, 2014-04
Sujet CREF:	Sciences exactes et naturelles
Mots-clés:	charge distribution
	charge transfer
	DNA stacks
	electron holes
	homo-nucleobase stacks
	hybrid density functional theory
	oxidative damage
	Quantum chemistry calculations
	radical cations
	spin density distribution
	vertical ionization potential
Note générale:	Journal Article
	Research Support, Non-U.S. Gov't
	SCOPUS: ar.j
Langue:	Anglais
Identificateurs:	urn:issn:0739-1102
	info:doi/10.1080/07391102.2013.783508
	info:scp/84892987184
	info:pmid/23582046
	PMC3919198