First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases

Vishal K. Jaiswal; Javier Segarra-Martí; Marco Marazzi; Elena Zvereva; Xavier Assfeld; Antonio Monari; Marco Garavelli; Ivan Rivalta

doi:10.1039/d0cp01823f

journal article Jan 01, 2020

First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases

Vishal K. Jaiswal Javier Segarra-Martí

Physical Chemistry Chemical Physics Vol. 22 No. 27 pp. 15496-15508 · Royal Society of Chemistry (RSC)

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Abstract

TD-DFT characterization of the high-energy singlet excited state manifold of the canonical DNA/RNA nucleobasesin vacuumis assessed against RASPT2 reference computations for reliable simulations of linear and non-linear electronic spectra.

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Details

Published: Jan 01, 2020
Vol/Issue: 22(27)
Pages: 15496-15508
License: View

Authors

V

Vishal K. Jaiswal

Dipartimento di Chimica Industriale “Toso Montanari”; Università di Bologna; Viale del Risorgimento 4; I-40136 Bologna; Italy

J

Javier Segarra-Martí

Univ Lyon, Ens de Lyon, CNRS; Université Lyon 1; Laboratoire de Chimie UMR 5182; Lyon; France

M

Marco Marazzi

Université de Lorraine and CNRS; LPCT UMR 7019; F-54000 Nancy; France; CNRS, Laboratoire de Physique et Chimie Théoriques

E

Elena Zvereva

Université de Lorraine and CNRS; LPCT UMR 7019; F-54000 Nancy; France; CNRS, Laboratoire de Physique et Chimie Théoriques

X

Xavier Assfeld

Université de Lorraine and CNRS; LPCT UMR 7019; F-54000 Nancy; France; CNRS, Laboratoire de Physique et Chimie Théoriques

A

Antonio Monari

Université de Lorraine and CNRS; LPCT UMR 7019; F-54000 Nancy; France; CNRS, Laboratoire de Physique et Chimie Théoriques

M

Marco Garavelli

Dipartimento di Chimica Industriale “Toso Montanari”; Università di Bologna; Viale del Risorgimento 4; I-40136 Bologna; Italy

I

Ivan Rivalta

Dipartimento di Chimica Industriale “Toso Montanari”; Università di Bologna; Viale del Risorgimento 4; I-40136 Bologna; Italy

Funding

Horizon 2020 Award: 814492

Agence Nationale de la Recherche Award: ANR-15-CE-29-0010

H2020 Marie Skłodowska-Curie Actions Award: 747662

Generalitat Valenciana Award: CDEIGENT/2019/021

Cite This Article

Vishal K. Jaiswal, Javier Segarra-Martí, Marco Marazzi, et al. (2020). First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases. Physical Chemistry Chemical Physics, 22(27), 15496-15508. https://doi.org/10.1039/d0cp01823f

First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases

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