LCAO Electronic Structure of Nucleic Acid Bases and Other Heterocycles and Transfer Integrals in B-DNA, Including Structural Variability

LCAO Electronic Structure of Nucleic Acid Bases and Other Heterocycles and Transfer Integrals in B-DNA, Including Structural Variability

To describe the molecular electronic structure of nucleic acid bases and other heterocycles, we employ the Linear Combination of Atomic Orbitals (LCAO) method, considering the molecular wave function as a linear combination of all valence orbitals, i.e., 2s, 2p<inline-formula><math xmlns=&q...

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Bibliographic Details
Main Authors: Marilena Mantela, Constantinos Simserides, Rosa Di Felice
Format: Article
Language:English
Published: MDPI AG 2021-08-01
Series:Materials
Subjects:
charge transfer
DNA
nucleic acids
Linear Combination of Atomic Orbitals (LCAO)
Molecular Dynamics (MD)
Tight Binding (TB)
Online Access:https://www.mdpi.com/1996-1944/14/17/4930

Internet

https://www.mdpi.com/1996-1944/14/17/4930

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