First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases-Reference-Cited by-同舟云学术

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

Published:2020 Issue:27 Volume:22 Page:15496-15508
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Jaiswal Vishal K.¹²³⁴⁵,Segarra-Martí Javier⁶⁷⁸⁹¹⁰,Marazzi Marco¹¹¹²¹³¹⁰¹⁴^ORCID,Zvereva Elena¹¹¹²¹³¹⁰¹⁴^ORCID,Assfeld Xavier¹¹¹²¹³¹⁰¹⁴^ORCID,Monari Antonio¹¹¹²¹³¹⁰¹⁴^ORCID,Garavelli Marco¹²³⁴⁵^ORCID,Rivalta Ivan¹²³⁴⁵^ORCID

Affiliation:

1. Dipartimento di Chimica Industriale “Toso Montanari”

2. Università di Bologna

3. Viale del Risorgimento 4

4. I-40136 Bologna

5. Italy

6. Univ Lyon, Ens de Lyon, CNRS

7. Université Lyon 1

8. Laboratoire de Chimie UMR 5182

9. Lyon

10. France

11. Université de Lorraine and CNRS

12. LPCT UMR 7019

13. F-54000 Nancy

14. CNRS, Laboratoire de Physique et Chimie Théoriques

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.

Funder

H2020 Marie Skłodowska-Curie Actions

Generalitat Valenciana

Agence Nationale de la Recherche

Horizon 2020

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP01823F

Reference87 articles.