Benchmarking of Density Functionals for the Description of Optical Properties of Newly Synthesized π-Conjugated TADF Blue Emitters

Computational modeling of the optical characteristics of organic molecules with potential for thermally activated delayed fluorescence (TADF) may assist markedly the development of more efficient emitting materials for organic light-emitting diodes. Recent theoretical studies in this area employ mostly methods from density functional theory (DFT). In order to obtain accurate predictions within this approach, the choice of a proper functional is crucial. In the current study, we focus on testing the performance of a set of DFT functionals for estimation of the excitation and emission energy and the excited singlet-triplet energy gap of three newly synthesized compounds with capacity for TADF. The emitters are designed specifically to enable charge transfer by π-electron conjugation, at the same time possessing high-energy excited triplet states. The functionals chosen for testing are from various groups ranging from gradient-corrected through global hybrids to range-separated ones. The results show that the monitored optical properties are especially sensitive to how the long-range part of the exchange energy is treated within the functional. The accurate functional should also be able to provide well balanced distribution of the π-electrons among the molecular fragments. Global hybrids with moderate (less than 0.4) share of exact exchange (B3LYP, PBE0) and the meta-GGA HSE06 are outlined as the best performing methods for the systems under study. They can predict all important optical parameters correctly, both qualitatively and quantitatively.     

Response of portable gamma monitors for dose rate measurements under various radiation conditions

Journal of Radioanalytical and Nuclear Chemistry - Responses of the hand-held gamma monitors available for the ambient dose equivalent rate measurements in the Federation of Bosnia and Herzegovina...     

New Data on the Isomorphism in Eudialyte-Group Minerals. ХI: Crystal Structure of a Potentially New Mineral—A Case of Complete Substitution of Fe2+ with $${\text{Na}}_{{{\text{2/3}}}}^{{\text{ + }}}{\text{Zr}}_{{{\text{1/3}}}}^{{{\text{4 + }}}}$$ in the Eudialyte-Type Structure

Crystallography Reports - The crystal structure and crystallochemical features of a Fe-deficient zirconium-rich analog of eudialyte from the Lovozero alkaline massif (Kola peninsula) have been...     

Rice husk silica as a sustainable filler in the tire industry

In this paper, we studied commercially available precipitated rice husk silica (RHS) with conventional precipitated silica, which has nearly the same surface area, and replaced part of the carbon black with RHS and conventional silica in a basic tread formulation. All formulations were mixed with the same amount of filler during the study. Silica was used at 15, 30 and 50 phr loading, and part of the carbon black was replaced by silica. Compound curing characteristics, physical properties, rebound resilience, heat generation, abrasion loss, dynamic properties and morphology were analyzed. The results indicated that RHS demonstrated compound properties comparable to those of conventional silica. As part of the carbon black was replaced with conventional silica, a slower cure rate, higher rebound resilience, lower heat generation, lower abrasion loss, and lower tan delta were observed with no significant change in physical properties, but some changes in physical properties were observed using one way ANOVA analysis. We found the same trend when replacing part of the carbon black with RHS, such as a slower cure rate, higher rebound resilience, lower heat generation, lower abrasion loss, and lower tan delta with no significant change in physical properties, but some changes in physical properties were observed using one way ANOVA. This sustainable material could be used to replace conventional silica in tire compounding, as well as to replace a portion of carbon black with RHS for improved heat build-up, rolling resistance, and abrasion loss.     

Thermoelastic properties and phase diagram for rare-earth ytterbium

The European Physical Journal B - This paper reports on the dynamical analysis, field programmable gate array (FPGA) implementation of autonomous Josephson junction (JJ) jerk oscillator with cosine...     

Evaluation of education scenarios for acquiring digital competences of secondary school students in Slovenia

Central European Journal of Operations Research - Digital competences are among the most important competences in modern society, with the education system playing a key role in the acquisition of...     

Examples of compactλ-hypersurfaces in Euclidean spaces

In this paper,we first construct compact embeddedλ-hypersurfaces with the topology of torus which are calledλ-torus in Euclidean spaces?n^+1.Then,we give many compact immersedλ-hypersurfaces in Euclidean spaces?n^+1.