Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods.

Density Functional Theory Electrons Gases / chemistry Uracil / chemistry

Journal

Journal of chemical theory and computation
ISSN: 1549-9626
Titre abrégé: J Chem Theory Comput
Pays: United States
ID NLM: 101232704

Informations de publication

Date de publication:
09 Mar 2021
Historique:
pubmed: 3 2 2021
medline: 6 7 2021
entrez: 2 2 2021
Statut: ppublish

Résumé

We present a computational study of the one-photon and excited-state absorption (ESA) from the two lowest energy excited states of uracil in the gas phase: an nπ* dark state (

Identifiants

DOI: 10.1021/acs.jctc.0c01150 PMID: 33529532
pubmed: 33529532
doi: 10.1021/acs.jctc.0c01150
doi:

Substances chimiques

Gases 0
Uracil 56HH86ZVCT

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

1638-1652

Auteurs

Daniil A Fedotov (DA)

DTU Chemistry, Technical University of Denmark, Kemitorvet Bldg 207, DK-2800 Kongens Lyngby, Denmark.
ORCID: 0000-0001-5019-2096

Alexander C Paul (AC)

Department of Chemistry, NTNU-Norwegian University of Science and Technology, N-7491 Trondheim, Norway.
ORCID: 0000-0002-7547-445X

Paolo Posocco (P)

Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, via L. Giorgieri 1, I-34127 Trieste, Italy.

Fabrizio Santoro (F)

Istituto di Chimica dei Composti Organometallici (ICCOM-CNR), Area della Ricerca del CNR, Via Moruzzi 1, I-56124 Pisa, Italy.
ORCID: 0000-0003-4402-2685

Marco Garavelli (M)

Department of Industrial Chemistry "Toso Montanari", Università degli Studi di Bologna, I-40126 Bologna, Italy.
ORCID: 0000-0002-0796-289X

Henrik Koch (H)

Department of Chemistry, NTNU-Norwegian University of Science and Technology, N-7491 Trondheim, Norway.
Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56100 Pisa, Italy.
ORCID: 0000-0002-8367-8727

Sonia Coriani (S)

DTU Chemistry, Technical University of Denmark, Kemitorvet Bldg 207, DK-2800 Kongens Lyngby, Denmark.
Department of Chemistry, NTNU-Norwegian University of Science and Technology, N-7491 Trondheim, Norway.
ORCID: 0000-0002-4487-897X

Roberto Improta (R)

Istituto di Biostrutture e Bioimmagini-CNR, Via Mezzocannone 6, I-80134 Napoli, Italy.
ORCID: 0000-0003-1004-195X

Articles similaires

Protective effect of TCR-mediated MAIT cell activation during experimental autoimmune encephalomyelitis.

Mark Walkenhorst, Jana K Sonner, Nina Meurs et al.
1.00
Encephalomyelitis, Autoimmune, Experimental Animals Mucosal-Associated Invariant T Cells Receptors, Antigen, T-Cell Mice

Study on the enhancement of low carbon-to-nitrogen ratio urban wastewater pollutant removal efficiency by adding sulfur electron acceptors.

Erming Luo, Jia Ouyang, Xinxin Zhang et al.
1.00
Nitrogen Wastewater Sulfur Carbon Bioreactors

Network of artificial olfactory receptors for spatiotemporal monitoring of toxic gas.

Yongmin Baek, Byungjoon Bae, Jeongyong Yang et al.
1.00
Environmental Monitoring Neural Networks, Computer Gases Humans Graphite

Ultra-high-energy gamma-ray bubble around microquasar V4641 Sgr.

R Alfaro, C Alvarez, J C Arteaga-Velázquez et al.
1.00
Gamma Rays Electrons Stars, Celestial Extraterrestrial Environment Acceleration

Classifications MeSH

questionsmedicales.fr › Disciplines des sciences naturelles › Physique › Physique nucléaire › Théorie quantique › Théorie de la fonctionnelle de la densité › Excited-State Absorption of Uracil in the Gas...
questionsmedicales.fr › Phénomènes physiques › Phénomènes magnétiques › Phénomènes électromagnétiques › Électrons › Excited-State Absorption of Uracil in the Gas...
questionsmedicales.fr › Produits chimiques inorganiques › Gaz › Excited-State Absorption of Uracil in the Gas...
questionsmedicales.fr › Composés hétérocycliques › Composés hétéromonocycliques › Pyrimidines › Pyrimidinones › Uracile › Excited-State Absorption of Uracil in the Gas...