Nonempirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA Nucleobases

Using a nonempirically tuned range-separated DFT approach, we study both the quasiparticle properties (HOMO–LUMO fundamental gaps) and excitation energies of DNA and RNA nucleobases (adenine, thymine, cytosine, guanine, and uracil). Our calculations demonstrate that a physically motivated, first-pri...

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Detalles Bibliográficos
Autores principales: Foster, Michael E., Wong, Bryan M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2012
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3419459/
https://www.ncbi.nlm.nih.gov/pubmed/22904693
http://dx.doi.org/10.1021/ct300420f

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3419459/
https://www.ncbi.nlm.nih.gov/pubmed/22904693
http://dx.doi.org/10.1021/ct300420f

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