Cargando…

Electronic π‐to‐π* Excitations of Rhodamine Dyes Exhibit a Time‐Dependent Kohn–Sham Theory “Cyanine Problem”

The longest‐wavelength π‐to‐π* electronic excitations of rhodamine‐like dyes (RDs) with different group 16 heteroatoms (O, S, Se, Te) have been investigated. Time‐dependent Kohn–Sham theory (TDKST) calculations were compared with coupled‐cluster (CC) and equations‐of‐motion (EOM) CC results for π‐to...

Descripción completa

Detalles Bibliográficos
Autores principales:	Moore, Barry, Schrader, Robert L., Kowalski, Karol, Autschbach, Jochen
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	John Wiley and Sons Inc. 2017
Materias:	Full Papers
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5474673/ https://www.ncbi.nlm.nih.gov/pubmed/28638771 http://dx.doi.org/10.1002/open.201700046

Ejemplares similares

The Unexpected Selectivity Switching from Mitochondria to Lysosome in a D-π-A Cyanine Dye
por: Abeywickrama, Chathura S., et al.
Publicado: (2022)

The Nature of Nonclassical Carbonyl Ligands Explained by Kohn–Sham Molecular Orbital Theory
por: van der Lubbe, Stephanie C. C., et al.
Publicado: (2020)

Are Heavy Pnictogen‐π Interactions Really “π Interactions”?
por: Schiavo, Eduardo, et al.
Publicado: (2021)

Nature of the Ru−NO Coordination Bond: Kohn–Sham Molecular Orbital and Energy Decomposition Analysis
por: Orenha, Renato P., et al.
Publicado: (2017)

Synthesis, optical and electrochemical properties of (D–π)(2)-type and (D–π)(2)Ph-type fluorescent dyes
por: Takemura, Kosuke, et al.
Publicado: (2022)

Bypassing the Kohn-Sham equations with machine learning
por: Brockherde, Felix, et al.
Publicado: (2017)

Dispersion Interactions in Exciton-Localized States. Theory and Applications to π–π* and n−π* Excited States
por: Jangrouei, Mohammad Reza, et al.
Publicado: (2022)

In-depth characterization of self-healing polymers based on π–π interactions
por: Meurer, Josefine, et al.
Publicado: (2021)

Study of the Y-π, K-π AND π-π interactions
por: Franzini, P., et al.
Publicado: (1961)

Two π‐Electrons Make the Difference: From BODIPY to BODIIM Switchable Fluorescent Dyes
por: Dolati, Hadi, et al.
Publicado: (2020)

Heterobifunctional Dyes: Highly Fluorescent Linkers Based on Cyanine Dyes
por: Wycisk, Virginia, et al.
Publicado: (2017)

Resonances in pp¯ → ηπ+π−π+π− at rest
por: Anisovich, A V, et al.
Publicado: (2001)

Enlarging the Stokes Shift by Weakening the π‐Conjugation of Cyanines for High Signal‐to‐Noise Ratiometric Imaging
por: Yue, Yongkang, et al.
Publicado: (2022)

Coupled channel analysis of proton-antiproton annihilation into π0π0π0, π0ηη and π0π0η
por: Amsler, C, et al.
Publicado: (1995)

Two-photon excited photoconversion of cyanine-based dyes
por: Kwok, Sheldon J. J., et al.
Publicado: (2016)

Enhancement of photovoltaic performance in ferrocenyl π-extended multi donor–π–acceptor (D–D′–π–A) dyes using chenodeoxycholic acid as a dye co-adsorbent for dye sensitized solar cells
por: Prabu, Selvam, et al.
Publicado: (2023)

Proton-antiproton annihilation into π0π0π0, π0π0η and π0ηη at 900 MeV/c
por: Amsler, C
Publicado: (2001)

A π‐Conjugated, Covalent Phosphinine Framework
por: Huang, Jieyang, et al.
Publicado: (2019)

Theoretical study of D–A′–π–A/D–π–A′–π–A triphenylamine and quinoline derivatives as sensitizers for dye-sensitized solar cells
por: Zhang, Ying, et al.
Publicado: (2020)

LHCb - Charm mixing in D0 → K±π∓π±π∓
por: Smallwood, Jennifer Clare
Publicado: (2022)

Bioinspired Ether Cyclizations within a π‐Basic Capsule Compared to Autocatalysis on π‐Acidic Surfaces and Pnictogen‐Bonding Catalysts
por: Hao, Xiaoyu, et al.
Publicado: (2021)

Structure–property relationships and third-order nonlinearities in diketopyrrolopyrrole based D–π–A–π–D molecules
por: Podlesný, Jan, et al.
Publicado: (2017)

On the Nature of σ–σ, σ–π, and π–π Stacking in Extended Systems
por: Cabaleiro-Lago, Enrique M., et al.
Publicado: (2018)

Rapidly predicting Kohn–Sham total energy using data-centric AI
por: Kurban, Hasan, et al.
Publicado: (2022)

Topology of RNA–protein nucleobase–amino acid π–π interactions and comparison to analogous DNA–protein π–π contacts
por: Wilson, Katie A., et al.
Publicado: (2016)

Synthesis, photophysical and electrochemical properties of pyridine, pyrazine and triazine-based (D–π–)(2)A fluorescent dyes
por: Imato, Keiichi, et al.
Publicado: (2019)

Effect of fluorine substituents on benzothiadiazole-based D–π–A′–π–A photosensitizers for dye-sensitized solar cells
por: Li, Shuping, et al.
Publicado: (2020)

Efficient D-π-π-A-Type Dye Sensitizer Based on a Benzothiadiazole Moiety: A Computational Study
por: Mustafa, Fatma M., et al.
Publicado: (2023)

Structural insights into the π-π-π stacking mechanism and DNA-binding activity of the YEATS domain
por: Klein, Brianna J., et al.
Publicado: (2018)

Die Bestimmung von π π- Streuphasen auf der Grundlage einer Amplitudenanalyse der Reaktion π-p → π- π+ n bei 17Gev/c Primärimpuls
por: Ochs, Wolfgang
Publicado: (1973)

π-π stacking tackled with density functional theory
por: Swart, Marcel, et al.
Publicado: (2007)

Preshower detector for π+π− hadronic atom studies
por: Pentia, M, et al.
Publicado: (2009)

Intermolecular π–π Stacking Interactions Made Visible
por: Timmer, Brian Jacobus Jozefus, et al.
Publicado: (2020)

Thermodynamics of π–π Interactions of Benzene and Phenol in Water
por: Paik, Dooam, et al.
Publicado: (2022)

Computationally Guided Molecular Design to Minimize the LE/CT Gap in D‐π‐A Fluorinated Triarylboranes for Efficient TADF via D and π‐Bridge Tuning
por: Narsaria, Ayush K., et al.
Publicado: (2020)

The estimation of production rates of $π^+ K^−, π^− K^+$ and $π^+π^−$ atoms in proton-nucleus interactions at 24 and 450 GeV/c
por: Gorchakov, O, et al.
Publicado: (2016)

Effect of the π-conjugation length on the properties and photovoltaic performance of A–π–D–π–A type oligothiophenes with a 4,8-bis(thienyl)benzo[1,2-b:4,5-b′]dithiophene core
por: Yin, Ni, et al.
Publicado: (2016)

Structural modulation of π-conjugated linkers in D–π–A dyes based on triphenylamine dicyanovinylene framework to explore the NLO properties
por: Khalid, Muhammad, et al.
Publicado: (2021)

Noncovalent CH–π and π–π Interactions in Phosphoramidite Palladium(II) Complexes with Strong Conformational Preference
por: Žabka, Matej, et al.
Publicado: (2021)

ABAB Phthalocyanines: Scaffolds for Building Unprecedented Donor–π–Acceptor Chromophores
por: Fazio, Ettore, et al.
Publicado: (2016)

Cannot write session to /tmp/vufind_sessions/sess_4fmbia9i4rbvru62mu788hj1ns