Cargando…

The TDDFT Excitation Energies of the BODIPYs; The DFT and TDDFT Challenge Continues

The derivatives of 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) are pivotal ingredients for a large number of functional, stimuli-responsive materials and therapeutic molecules based on their photophysical properties, and there is a urgent need to understand and predict their optical traits p...

Descripción completa

Detalles Bibliográficos
Autores principales:	Schlachter, Adrien, Fleury, Alexandre, Tanner, Kevin, Soldera, Armand, Habermeyer, Benoit, Guilard, Roger, Harvey, Pierre D.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8005089/ https://www.ncbi.nlm.nih.gov/pubmed/33810021 http://dx.doi.org/10.3390/molecules26061780

Ejemplares similares

Performance of TDDFT Vertical Excitation Energies of Core‐Substituted Naphthalene Diimides
por: Narsaria, Ayush K., et al.
Publicado: (2020)

Correction: DFT/TDDFT insights into the chemistry, biochemistry and photophysics of copper coordination compounds
por: Tsipis, Athanassios C.
Publicado: (2020)

Solvation effect and binding of rhaponticin with iron: a spectroscopic and DFT/TDDFT study
por: Liu, Zhen, et al.
Publicado: (2019)

Excited States of Metal-Adsorbed Dimethyl Disulfide: A TDDFT Study with Cluster Model
por: Toda, Keijiro, et al.
Publicado: (2022)

Designing Potential Donor Materials Based on DRCN5T with Halogen Substitutions: A DFT/TDDFT Study
por: Xiang, Yunjie, et al.
Publicado: (2021)

Benchmark Study on Phosphorescence Energies of Anthraquinone Compounds: Comparison between TDDFT and UDFT
por: Guo, Yujie, et al.
Publicado: (2023)

Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds
por: Prlj, Antonio, et al.
Publicado: (2014)

TDDFT-ECD and DFT-NMR studies of thaigranatins A–E and granatumin L isolated from Xylocarpus granatum
por: Mándi, Attila, et al.
Publicado: (2020)

Forecasting System of Computational Time of DFT/TDDFT Calculations under the Multiverse Ansatz via Machine Learning and Cheminformatics
por: Ma, Shuo, et al.
Publicado: (2021)

Time-Resolved Excited-State Analysis of Molecular Electron Dynamics by TDDFT and Bethe–Salpeter Equation Formalisms
por: Grobas Illobre, P., et al.
Publicado: (2021)

A systematic TDDFT data for nuclear fission analysis -Tin isotopes
por: Nishikawa, Takashi, et al.
Publicado: (2019)

Electronic transitions and ESIPT kinetics of the thienyl-3-hydroxychromone nucleobase surrogate in DNA duplexes: a DFT/MD-TDDFT study
por: Sougnabé, Alain, et al.
Publicado: (2020)

Understanding Hyperporphyrin Spectra: TDDFT Calculations on Diprotonated Tetrakis(p-aminophenyl)porphyrin
por: Conradie, Jeanet, et al.
Publicado: (2021)

Donor−acceptor−donor (D-A-D) structural monomers as donor materials in polymer solar cells: a DFT/TDDFT approach
por: Babu, Numbury Surendra
Publicado: (2021)

Influence of Peripheral Modification of Electron Acceptors in Nonfullerene (O-IDTBR1)-Based Derivatives on Nonlinear Optical Response: DFT/TDDFT Study
por: Arshad, Muhammad Nadeem, et al.
Publicado: (2022)

Development of bright fluorescent quadracyclic adenine analogues: TDDFT-calculation supported rational design
por: Foller Larsen, Anders, et al.
Publicado: (2015)

Real-Time Propagation TDDFT and Density Analysis for Exciton Coupling Calculations in Large Systems
por: Jornet-Somoza, Joaquim, et al.
Publicado: (2019)

Glucopyranosylidene-Spiro-Thiazolinones: Synthetic Studies and Determination of Absolute Configuration by TDDFT-ECD Calculations
por: Szabó, Katalin E., et al.
Publicado: (2017)

A TDDFT investigation of the Photosystem II reaction center: Insights into the precursors to charge separation
por: Kavanagh, Maeve A., et al.
Publicado: (2020)

Comparison of Spin-Flip TDDFT-Based Conical Intersection Approaches with XMS-CASPT2
por: Winslow, Max, et al.
Publicado: (2020)

Singlet and Triplet Excited State Energy Ordering in Cyclopenta-Fused Polycyclic Aromatic Hydrocarbons (CP-PAHs) Suitable for Energy Harvesting: An Exact Model and TDDFT Study
por: Naskar, Sumit, et al.
Publicado: (2017)

Combined TDDFT and AIM Insights into Photoinduced Excited State Intramolecular Proton Transfer (ESIPT) Mechanism in Hydroxyl- and Amino-Anthraquinone Solution
por: Zheng, Daoyuan, et al.
Publicado: (2017)

Characterization of “Free Base” and Metal Complex Thioalkyl Porphyrazines by Magnetic Circular Dichroism and TDDFT Calculations
por: Ghidinelli, Simone, et al.
Publicado: (2020)

Revisiting the Role of Charge Transfer in the Emission Properties of Carborane–Fluorophore Systems: A TDDFT Investigation
por: Tahaoğlu, Duygu, et al.
Publicado: (2022)

TDDFT versus GW/BSE Methods for Prediction of Light Absorption and Emission in a TADF Emitter
por: Chaudhuri, D., et al.
Publicado: (2022)

Influence of End-Capped Modifications in the Nonlinear Optical Amplitude of Nonfullerene-Based Chromophores with a D−π–A Architecture: A DFT/TDDFT Study
por: Khalid, Muhammad, et al.
Publicado: (2022)

Doped Graphene Quantum Dots UV–vis Absorption Spectrum: A High-Throughput TDDFT Study
por: Özönder, Şener, et al.
Publicado: (2023)

Calibrating TDDFT Calculations of the X-ray Emission Spectrum of Liquid Water: The Effects of Hartree–Fock Exchange
por: Fransson, Thomas, et al.
Publicado: (2023)

Electronic and optical properties’ tuning of phenoxazine-based D-A(2)-π-A(1) organic dyes for dye-sensitized solar cells. DFT/TDDFT investigations
por: Afolabi, Samson Olusegun, et al.
Publicado: (2021)

The role of the donor group and electron-accepting substitutions inserted in π-linkers in tuning the optoelectronic properties of D–π–A dye-sensitized solar cells: a DFT/TDDFT study
por: Roohi, Hossein, et al.
Publicado: (2022)

The Role of Cation-Vacancies for the Electronic and Optical Properties of Aluminosilicate Imogolite Nanotubes: A Non-local, Linear-Response TDDFT Study
por: Poli, Emiliano, et al.
Publicado: (2019)

A New Way to Predict the Efficiency of Optical Limiters without Providing an Experiment: Processing of TDDFT Calculations for the Case of Pure Two-Photon Absorption
por: Tolbin, Alexander Yu., et al.
Publicado: (2022)

Accurate Vertical Excitation Energies of BODIPY/Aza-BODIPY Derivatives from Excited-State Mean-Field Calculations
por: Toffoli, Daniele, et al.
Publicado: (2022)

Experimental and TDDFT materials simulation of thermal characteristics and entropy optimized of Williamson Cu-methanol and Al(2)O(3)-methanol nanofluid flowing through solar collector
por: Jamshed, Wasim, et al.
Publicado: (2022)

Exact Two-Component TDDFT with Simple Two-Electron Picture-Change Corrections: X-ray Absorption Spectra Near L- and M-Edges of Four-Component Quality at Two-Component Cost
por: Konecny, Lukas, et al.
Publicado: (2023)

Local dynamics within the glass transition domain
por: Godey, François, et al.
Publicado: (2019)

Stimulated Resonance Raman and Excited-State Dynamics in an Excitonically Coupled Bodipy Dimer: A Test for TD-DFT and the Polarizable Continuum Model
por: Sandoval, Juan S., et al.
Publicado: (2023)

A Resolution of Identity Technique to Speed up TDDFT with Hybrid Functionals: Implementation and Application to the Magic Cluster Series Au(8n+4)(SC(6)H(5))(4n+8) (n = 3–6)
por: D’Antoni, Pierpaolo, et al.
Publicado: (2023)

The Best Models of Bodipy’s Electronic Excited State: Comparing Predictions from Various DFT Functionals with Measurements from Femtosecond Stimulated Raman Spectroscopy
por: Sandoval, Juan S., et al.
Publicado: (2023)

Accurate predictions of the electronic excited states of BODIPY based dye sensitizers using spin-component-scaled double-hybrid functionals: a TD-DFT benchmark study
por: Alkhatib, Qabas, et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_u12la5rlosordv1r116sffbefb