Journal ArticleDOI
Dye chemistry with time-dependent density functional theory
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An overview of the determination of excited-state properties of "real-life" dyes, and notably of their optical absorption and emission spectra, performed during the last decade with time-dependent density functional theory (TD-DFT) is presented.Abstract:
In this perspective, we present an overview of the determination of excited-state properties of "real-life" dyes, and notably of their optical absorption and emission spectra, performed during the last decade with time-dependent density functional theory (TD-DFT). We discuss the results obtained with both vertical and adiabatic (vibronic) approximations, choosing relevant examples for several series of dyes. These examples include reproducing absorption wavelengths of numerous families of coloured molecules, understanding the specific band shape of amino-anthraquinones, optimising the properties of dyes used in solar cells, mimicking the fluorescence wavelengths of fluorescent brighteners and BODIPY dyes, studying optically active biomolecules and photo-induced proton transfer, as well as improving the properties of photochromes.read more
Citations
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Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
TL;DR: In this paper, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.
Journal ArticleDOI
A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks.
Pierre-François Loos,Anthony Scemama,Aymeric Blondel,Yann Garniron,Michel Caffarel,Denis Jacquemin +5 more
TL;DR: By systematically increasing the order of the CC expansion, the number of determinants in the CI expansion as well as the size of the one-electron basis set, the possibility to use basis set extrapolation approaches so as to tackle more easily larger compounds is discussed.
Journal ArticleDOI
0–0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds
TL;DR: It is shown that (i) ADC(2) and CC2 values are extremely close to each other but for systems absorbing at low energies; (ii) the linear-response PCM scheme tends to overestimate solvation effects; and (iii) the average impact of nonequilibrium correction on 0–0 energies is negligible.
Journal ArticleDOI
Understanding Intrinsic Light Absorption Properties of UiO-66 Frameworks: A Combined Theoretical and Experimental Study
Kevin Hendrickx,Danny E. P. Vanpoucke,Karen Leus,Kurt Lejaeghere,Andy Van Yperen-De Deyne,Veronique Van Speybroeck,Pascal Van Der Voort,Karen Hemelsoet +7 more
TL;DR: In this paper, a combined theoretical and experimental study is performed in order to elucidate the effects of linker functional groups on the photoabsorption properties of UiO-66-X materials.
Journal ArticleDOI
Quantitative Design of Bright Fluorophores and AIEgens by the Accurate Prediction of Twisted Intramolecular Charge Transfer (TICT)
Chao Wang,Chao Wang,Qinglong Qiao,Weijie Chi,Jie Chen,Wenjuan Liu,Davin Tan,Scott McKechnie,Da Lyu,Xiao-Fang Jiang,Wei Zhou,Ning Xu,Qisheng Zhang,Zhaochao Xu,Xiaogang Liu +14 more
TL;DR: Based on a comprehensive comparison of various representative exchange-correlation functionals and solvent formalisms, a reliable and generalizable computational approach is established for modeling TICT formations of popular organic fluorophores with time-dependent density functional theory (TD-DFT).
References
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Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: The M06-2X meta-exchange correlation function is proposed in this paper, which is parametrized including both transition metals and nonmetals, and is a high-non-locality functional with double the amount of nonlocal exchange.
Journal ArticleDOI
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
TL;DR: In this article, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.
Journal ArticleDOI
Toward reliable density functional methods without adjustable parameters: The PBE0 model
Carlo Adamo,Vincenzo Barone +1 more
TL;DR: In this paper, an analysis of the performances of a parameter free density functional model (PBE0) obtained combining the so-called PBE generalized gradient functional with a predefined amount of exact exchange is presented.
Journal ArticleDOI
Quantum mechanical continuum solvation models.
TL;DR: This paper presents a meta-modelling procedure called "Continuum Methods within MD and MC Simulations 3072", which automates the very labor-intensive and therefore time-heavy and expensive process of integrating discrete and continuous components into a discrete-time model.
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Yan Zhao,Donald G. Truhlar +1 more