TD‐DFT benchmarks: a review

AD Laurent, D Jacquemin - International Journal of Quantum …, 2013 - Wiley Online Library
Time‐Dependent Density Functional Theory (TD‐DFT) has become the most widely‐used
theoretical approach to simulate the optical properties of both organic and inorganic …

Effects of solvent polarity on the novel excited-state intramolecular thiol proton transfer and photophysical property compared with the oxygen proton transfer

L Yang, D Zhang, M Wang, Y Yang - Spectrochimica Acta Part A: Molecular …, 2023 - Elsevier
Recently, the dual-fluorescent phenomena of excited state intramolecular thiol proton
transfer (ESIPT) for 3-thiolflavone derivative (3NTF) were reported by Chou and coworkers …

Ground state geometries, UV/vis absorption spectra and charge transfer properties of triphenylamine-thiophenes based dyes for DSSCs: A TD-DFT benchmark study

ZME Fahim, SM Bouzzine, AA Youssef… - Computational and …, 2018 - Elsevier
Abstract DFT and TD-DFT calculations using ten various functionals contain 0 to 100% of HF
exchange amount (BLYP, B3LYP, PBE0, M06, BHandH, BHandHLYP, M06-2X, CAM …

The direct evidence for ESPT route and ICT emission of N6-Methyladenine in aqueous solution

Y Yang, W Shi, Y Chen, F Ma, Y Li - Journal of Luminescence, 2021 - Elsevier
Abstract N6-Methyladenine (6MeAde) was regarded as an important epigenetic biomarker
in gene regulation. Recently, Zhou et al. observed a dual peak fluorescence emission of …

Tuning Molecular Packing, Charge Transport, and Luminescence in Thiophene–Phenylene Co-Oligomer Crystals via Terminal Substituents

DR Maslennikov, DI Dominskiy… - The Journal of …, 2024 - ACS Publications
Organic semiconductors combining efficient charge transport and bright luminescence are
promising materials for organic optoelectronic devices. However, our limited understanding …

Impact of terminal substituents on the electronic, vibrational and optical properties of thiophene–phenylene co-oligomers

AY Sosorev, MK Nuraliev, EV Feldman… - Physical Chemistry …, 2019 - pubs.rsc.org
Owing to the combination of efficient charge transport and bright luminescence, thiophene–
phenylene co-oligomers (TPCOs) are promising materials for organic light-emitting devices …

Substituent Effect on the Photophysics and ESIPT Mechanism of N,N′-Bis(salicylidene)-p-phenylenediamine: A DFT/TD-DFT Analysis

N Johnee Britto, M Panneerselvam… - Journal of Chemical …, 2021 - ACS Publications
Excited-state intramolecular proton transfer (ESIPT) and intramolecular charge transfer (ICT)
processes are widely exploited in the designing of organic materials for multifarious …

Tuning 'Stokes Shift'and ICT character by varying the donor group in Imidazo [1, 5 a] pyridines: A combined optical, DFT, TD‐DFT and NLO Approach

DR Mohbiya, N Sekar - ChemistrySelect, 2018 - Wiley Online Library
Abstract Imidazo [1, 5a] pyridine based novel donor‐acceptor dyes (2a‐e) with the large
Stokes shift (ca. 140–200 nm) were synthesized and characterized. We report on the steady …

Photoacidity as a tool to rationalize excited state intramolecular proton transfer reactivity in flavonols

LGTA Duarte, JC Germino, C de Ávila Braga… - Photochemical & …, 2018 - Springer
This work presents the determination of acidic strengths at the electronic ground and excited
states (p K a and p K* a) of three flavonol derivatives using electronic absorption and …

Quantum mechanical assessment on the optical properties of capsanthin conformers

PA Putro, AW Sakti, F Ahmad, H Nakai… - Journal of …, 2023 - Wiley Online Library
As optical properties, the ultraviolet–visible (UV–Vis) absorption spectra of capsanthin‐
based red natural dye are a decisive parameter for their usage in various applications. Thus …