Intramolecular boron-locking strategy induced remarkable first hyperpolarizability: role of torsion angles between donor and acceptor units.

In conventional strategies to design donor-acceptor (D-A) organic molecules with a large electronic contribution to the first hyperpolarizability (ß), the effects of the torsion angles (θ1 and θ2) between donor and acceptor moieties are barely considered. To address this issue, in this work, a promising and novel intramolecular boron-locking strategy combined with the different locking groups of different acceptors to control θ1 and θ2, has been proposed to make D-A organic molecules with large ß values. Intriguingly, reducing the torsion angles will make the ß value of the pyridiny thiophene triphenylamine unit (Py-Th-TPA) dramatically increase up to 94%, which is mainly ascribed to the smaller θ1 and θ2 leading to lower excited energy of the crucial excited state, and enhanced charge transfer (CT) from TPA to Py-Th moieties, and finally greatly increase the donor and acceptor part contributions to ß. Correlation between the difference, |θ1 - θ2| and ß, provides a large coefficient of determination, R2 = 0.78, which demonstrates that |θ1 - θ2| can be regarded as a potential descriptor for designing nonlinear optics (NLO) materials with D-A architecture. Clearly, we uncovered that θ1 and θ2 play a crucial role in the performance of NLO materials with D-A fragments.

On-the-fly simulation of time-resolved fluorescence spectra and anisotropy.

We combine on-the-fly trajectory surface hopping simulations and the doorway-window representation of nonlinear optical response functions to create an efficient protocol for the evaluation of time- and frequency-resolved fluorescence (TFRF) spectra and anisotropies of the realistic polyatomic systems. This approach gives the effective description of the proper (e.g., experimental) pulse envelopes, laser field polarizations, and the proper orientational averaging of TFRF signals directly from the well-established on-the-fly nonadiabatic dynamic simulations without extra computational cost. To discuss the implementation details of the developed protocol, we chose cis-azobenzene as a prototype to simulate the time evolution of the TFRF spectra governed by its nonadiabatic dynamics. The results show that the TFRF is determined by the interplay of several key factors, i.e., decays of excited-state populations, evolution of the transition dipole moments along with the dynamic propagation, and scaling factor of the TFRF signals associated with the cube of emission frequency. This work not only provides an efficient and effective approach to simulate the TFRF and anisotropies of realistic polyatomic systems but also discusses the important relationship between the TFRF signals and the underlining nonadiabatic dynamics.

Theoretical studies on triplet-state driven dissociation of formaldehyde by quasi-classical molecular dynamics simulation on machine-learning potential energy surface.

The H-atom dissociation of formaldehyde on the lowest triplet state (T1) is studied by quasi-classical molecular dynamic simulations on the high-dimensional machine-learning potential energy surface (PES) model. An atomic-energy based deep-learning neural network (NN) is used to represent the PES function, and the weighted atom-centered symmetry functions are employed as inputs of the NN model to satisfy the translational, rotational, and permutational symmetries, and to capture the geometry features of each atom and its individual chemical environment. Several standard technical tricks are used in the construction of NN-PES, which includes the application of clustering algorithm in the formation of the training dataset, the examination of the reliability of the NN-PES model by different fitted NN models, and the detection of the out-of-confidence region by the confidence interval of the training dataset. The accuracy of the full-dimensional NN-PES model is examined by two benchmark calculations with respect to ab initio data. Both the NN and electronic-structure calculations give a similar H-atom dissociation reaction pathway on the T1 state in the intrinsic reaction coordinate analysis. The small-scaled trial dynamics simulations based on NN-PES and ab initio PES give highly consistent results. After confirming the accuracy of the NN-PES, a large number of trajectories are calculated in the quasi-classical dynamics, which allows us to get a better understanding of the T1-driven H-atom dissociation dynamics efficiently. Particularly, the dynamics simulations from different initial conditions can be easily simulated with a rather low computational cost. The influence of the mode-specific vibrational excitations on the H-atom dissociation dynamics driven by the T1 state is explored. The results show that the vibrational excitations on symmetric C-H stretching, asymmetric C-H stretching, and C=O stretching motions always enhance the H-atom dissociation probability obviously.

The impact of deproteinized bovine bone particle size on histological outcomes in sinus floor elevation: a systematic review and meta-analysis.

OBJECTIVES: The main purpose of this study was to evaluate whether large granular bovine bone can be as effective as small granular bovine bone in maxillary sinus floor elevation. METHODS: A comprehensive online search of eligible articles was conducted using PubMed, EMBASE, Cochrane Library, Scopus, and Web of Science, and a systematic review and meta-analysis was performed from establishment to February, 2023. The outcome indicators were the percentage of connective tissue, the percentage of newly formed bone and the percentage of residual xenograft respectively. The meta-analysis was conducted by using the Stata 15.1 (Stata Conpernarn, USA) and Review Manager software5.4.1. RESULTS: After careful screening and review, a total of 4 studies were included for systematic review and meta-analysis. The data were extracted to compare the histological performance of bovine bones with different particle sizes after maxillary sinus elevation. No significant differences were found in the percentage of connective tissue, the percentage of newly formed bone, and the percentage of residual xenograft. CONCLUSION: In this study, a systematically review of the previous literature showed that similar histological results were obtained for both large-particle bovine bone and small-particle bovine bone. Therefore, the large granular bovine bone and the small granular bovine bone were equally effective in maxillary sinus elevation. It is difficult to make conclusion from limited evidence from four studies. More clinical evidence was needed.

Anti-apoptosis and anti-inflammation activity of circ_0097010 downregulation in lipopolysaccharide-stimulated periodontal ligament cells by miR-769-5p/Krüppel like factor 6 axis.

Background/purpose: Periodontitis is a prevalent infectious inflammatory disease. Growing evidence has revealed important roles for circular RNAs (circRNAs) and circRNA sponge activity in periodontitis. Here, we elucidated the precise part of circ_0097010 in periodontitis pathogenesis. Materials and methods: Human periodontal ligament cells (hPDLCs) were exposed to lipopolysaccharide (LPS). Cell viability, proliferation and apoptosis were evaluated by CCK-8 assay, EdU incorporation assay and flow cytometry, respectively. Circ_0097010, microRNA (miR)-769-5p and Krüppel like factor 6 (KLF6) were quantified by qRT-PCR and Western blot. Interleukin 6 (IL-6) level, tumor necrosis factor-α (TNF-α) secretion, superoxide dismutase (SOD) activity and malondialdehyde (MDA) level were detected by enzyme-linked immunosorbent assay (ELISA). Dual-luciferase reporter, RNA immunoprecipitation (RIP) and RNA pull-down assays were used to confirm the direct relationship between miR-769-5p and circ_0097010 or KLF6. Results: Our data showed that LPS repressed cell proliferation and induced cell apoptosis and inflammation in hPDLCs. Circ_0097010 was upregulated in periodontitis samples and LPS-exposed hPDLCs. Downregulation of circ_0097010 exerted anti-apoptosis and anti-inflammation functions in LPS-exposed hPDLCs. Mechanistically, circ_0097010 acted as a miR-769-5p sponge, and reduced abundance of miR-769-5p reversed the anti-apoptosis and anti-inflammation effects of circ_0097010 suppression. KLF6 was a direct miR-769-5p target, and miR-769-5p-mediated inhibition of KLF6 possessed anti-apoptosis and anti-inflammation functions in LPS-induced hPDLCs. Moreover, circ_0097010 controlled KLF6 expression by miR-769-5p. Conclusion: These data identify circ_0097010 as a key regulator of LPS-induced inflammation and apoptosis in hPDLCs and highlight a novel mechanism of circ_0097010 regulation through miR-769-5p/KLF6 axis.

Clinical applications of concentrated growth factors combined with bone substitutes for alveolar ridge preservation in maxillary molar area: a randomized controlled trial.

PURPOSE: To evaluate the clinical effects of concentrated growth factors (CGFs) combined with bone substitutes for alveolar ridge preservation (ARP) in the maxillary molar area. METHODS: Thirty-six patients who underwent extraction of the upper molars were recruited and randomly divided into three groups: 1. Grafted with CGFs combined with deproteinized bovine bone mineral (DBBM) and covered with CGFs membrane (CGFs/DBBM group), 2. Grafted with DBBM alone and covered with collagen membrane (DBBM group), 3. Control group spontaneous healing. The area of the alveolar bone in center (C-), mesial (M-) and distal (D-) section was compared with preoperative in radiography. Bone cores were obtained for histopathology observation and comparison. RESULTS: In C-, M- and D-section, the alveolar ridge area in all three groups was significantly reduced at 8 months postoperatively compared to the baseline (P < 0.05). The alveolar ridge area declines in the CGFs/DBBM group (C-12.75 ± 2.22 mm2, M-14.69 ± 2.82 mm2, D-16.95 ± 4.17 mm2) and DBBM group (C-14.08 ± 2.51 mm2, M-15.42 ± 3.47 mm2, D-16.09 ± 3.97 mm2) were non-significant differences. They were significantly less than the decline in the control group (C-45.04 ± 8.38 mm2 M-31.98 ± 8.34 mm2, D-31.85 ± 8.52 mm2) (P < 0.05). The percentage of newly formed bone in the CGFs/DBBM group (41.99 ± 12.99%) was significantly greater than that in DBBM group (30.68 ± 10.95%) (P < 0.05). The percentage of residual materials in the CGFs/DBBM group (16.19 ± 6.63%) was significantly less than that in the DBBM group (28.35 ± 11.70%) (P < 0.05). CONCLUSION: Combined application of CGFs and DBBM effectively reduced the resorption of alveolar ridge and resulted in more newly formed bone than the use of DBBM with collagen membranes.