Application of Elongation Method-Based Alternating Property Optimization: (Hyper)polarizability of Substituted Polyfuran.

The alternating property optimization (POPT) approach was employed to optimize the (hyper)polarizabilities of donor-acceptor-substituted polyfuran (PFu). The capability of the alternating POPT to design systems with specific properties was further demonstrated by the results, and its accuracy was validated. In both the αzz-maximizing and αzz-minimizing POPT, the selected monomers exhibited clear and consistent patterns, which may provide useful insights for the future design of PFu-based materials.

Nonlinear Optics Materials Designed by Intramolecular Boron- and Nitrogen-Locking Strategies: Exploring Torsion Angle Descriptors.

Gaining mechanistic insights into the structure-performance relationship connecting the donor and acceptor is essential to the rational design of high performance nonlinear optics (NLO) materials. Here, intramolecular boron/nitrogen (B/N)-locking strategies in combination with various electron-withdrawing groups, R (R = TXO, DPzS, TTR, DPyS, DTC, DSCZ, DMPS and TXO2), are proposed to address this issue. With the decreasing of torsion angles (θ and θ) between donor (TPA) and acceptor (Py-Ph) units, the first hyperpolarizability (β) values are increased 45-65% and 4-27% by intramolecular B/N-locking strategies, respectively.

Elongation Method-Based Alternating Multi-Directional Automated Property Optimization Process and Its Application.

Elongation (ELG) method-based property optimization (POPT) is an effective approach for designing large systems from one terminal to the other. An alternating multi-directional ELG method is introduced to enable alternating POPT for complex systems with multiple growth directions, improving efficiency. (Hyper)polarizabilities of donor-acceptor-substituted polydiacetylenes (PDAs) aligned along the -axis are optimized by alternating POPT, where donor- and acceptor-substituted diacetylene monomers are alternately selected and attached to two PDA terminals.

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 (), the effects of the torsion angles ( and ) 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 and , has been proposed to make D-A organic molecules with large values. Intriguingly, reducing the torsion angles will make the value of the pyridiny thiophene triphenylamine unit (Py-Th-TPA) dramatically increase up to 94%, which is mainly ascribed to the smaller and 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 .

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.

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.

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.

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 (T) 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.

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.