Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size-Reference-Cited by-同舟云学术

Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size

Published:2023-10-26 Issue:22 Volume:19 Page:8258-8272
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Cuéllar-Zuquin Juliana¹^ORCID,Pepino Ana Julieta²,Fdez. Galván Ignacio³^ORCID,Rivalta Ivan²⁴^ORCID,Aquilante Francesco⁵^ORCID,Garavelli Marco²^ORCID,Lindh Roland³^ORCID,Segarra-Martí Javier¹^ORCID

Affiliation:

1. Instituto de Ciencia Molecular, Universitat de Valencia, P.O. Box 22085, ES-46071 Valencia, Spain

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

3. Department of Chemistry − BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden

4. ENSL, CNRS, Laboratoire de Chimie UMR 5182, 46 Allée d’Italie, 69364 Lyon, France

5. Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

Funder

Vetenskapsr?det

Ministero dell?Istruzione, dell?Universit? e della Ricerca

Ministerio de Ciencia e Innovaci?n

'la Caixa' Foundation

H2020 Marie Sklodowska-Curie Actions

European Social Fund

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

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