Ultrafast Dynamics and Estimation of Singlet Exciton Diffusion Parameters for Nanoaggregates of peri and bay Anisyl Perylene
23 Sep 2021-Journal of Physical Chemistry C (American Chemical Society (ACS))-Vol. 125, Iss: 37, pp 20405-20415
About: This article is published in Journal of Physical Chemistry C.The article was published on 2021-09-23. It has received 3 citations till now. The article focuses on the topics: Perylene & Diffusion (business).
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TL;DR: The physicochemical properties of organic materials are subject to the chemical structure of the molecular unit and the arrangement of molecules in a crystal as mentioned in this paper , and the physicochemical property of organic material is subject to both the physical and chemical properties.
Abstract: The physicochemical properties of organic materials are subject to the chemical structure of the molecular unit and the arrangement of molecules in a crystal.
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01 Jan 2022-Journal of Materials Chemistry C. Materials for Optical, Magnetic and Electronic Devices
TL;DR: In this article , the experimental determination of the exciton diffusion length with precision remains rare, and the authors propose a method to determine the length of the diffusion in mesoscopic structured semiconductors with long-range diffusion length for photovoltaics.
Abstract: Mesoscopic structured semiconductors with long-range exciton diffusion lengths are desirable for producing high efficiency photovoltaics. However, the experimental determination of the exciton diffusion length with precision remains rare. Here, we...
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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.
Abstract: Despite the remarkable thermochemical accuracy of Kohn–Sham density‐functional theories with gradient corrections for exchange‐correlation [see, for example, A. D. Becke, J. Chem. Phys. 96, 2155 (1992)], we believe that further improvements are unlikely unless exact‐exchange information is considered. Arguments to support this view are presented, and a semiempirical exchange‐correlation functional containing local‐spin‐density, gradient, and exact‐exchange terms is tested on 56 atomization energies, 42 ionization potentials, 8 proton affinities, and 10 total atomic energies of first‐ and second‐row systems. This functional performs 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.
87,732 citations
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.
Abstract: : The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg
17,871 citations
TL;DR: An overview of the current possibilities of ORCA is provided and its efficiency is documents.
Abstract: ORCA is a general-purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, many-body perturbation and coupled cluster theories, and multireference and semiempirical methods). It is designed with the aim of generality, extendibility, efficiency, and user friendliness. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties. ORCA uses standard Gaussian basis functions and is fully parallelized. The article provides an overview of its current possibilities and documents its efficiency. © 2011 John Wiley & Sons, Ltd.
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