Kesesakan Dan Agresivitas Pada Remaja Di Kawasan Tambak Lorok Semarang

Penelitian ini bertujuan untuk mengetahui hubungan antara kesesakan dengan agresivitas pada remaja yang tinggal di Kawasan Tambak Lorok Semarang. Populasi dalam penelitian ini adalah remaja yang tinggal di Kawasan Tambak Lorok Semarang. Pengumpulan data menggunakan dua buah skala yaitu, Skala Agresivitas (22 aitem; α=0,864) dan Skala Kesesakan (16 aitem; α=0,828). Subjek penelitian berjumlah 230 remaja yang tinggal di Kawasan Tambak Lorok Semarang yang dipilih melalui teknik simple random sampling. Hasil analisis data menggunakan teknik analisis regresi sederhana menunjukkan terdapat hubungan positif antara kesesakan dengan agresivitas pada remaja yang tinggal Kawasan Tambak Lorok Semarang (r=0,578; p=0,000). Semakin tinggi kesesakan yang dirasakan subjek maka semakin tinggi agresivitas. Kesesakan memberikan sumbangan efektif sebesar 33,4% pada agresivitas dan sisanya sebesar 66,6% dipengaruhi oleh faktor lain yang tidak diteliti dalam penelitian ini

Density Functional Theory (DFT) Studies of CO Oxidation over Nanoporous Gold: Effects of Residual Ag and CO Self-Promoting Oxidation

We report a systematic study of CO oxidation mechanism over nanoporous (NPG) using the density functional theory (DFT). In the study, the (111) and (100) flat planes that were identified as the most abundant in the nanoporous gold are mimicked by Ag_<i>x</i>@Au-(111) and Ag_<i>x</i>@Au-(100) slabs (<i>x</i> = 1 – 3). A total of 50 reaction pathways are examined at different active sites. A simplified microkinetics model termed the Sabatier analysis, which is built on the adsorption energies and activation barriers, is used to evaluate the reaction rate of different reaction pathways. Our theoretical results indicate that the Au-kink sites joining the (111) and (100) flat planes are the major active sites. The residual Ag atoms in the Au-kink site promote the adsorption of O₂ species and hence increase the reaction rate of CO oxidation. Besides the discussion of the Ag-impurity effect, we also propose that the nearby coadsorbed CO at Au steps can promote the dissociation of OCOO* reaction intermediate significantly via an electrophilic attack process, which is denoted as a trimolecular CO self-promoting oxidation mechanism. The trimolecular route has reduced reaction steps and higher reaction rate in comparison to the conventional bimolecular reaction mechanism

Three-Dimensional, Chemically Bonded Polypyrrole/Bacterial Cellulose/Graphene Composites for High-Performance Supercapacitors

Flexible energy storage systems have recently attracted great interest for portable electronic devices. The functionalization of graphene provides vast platform in tailoring its nanostructure and properties for energy storage via facile processing. Here, we first demonstrate the development of chemically bonded graphene oxide and bacterial cellulose hybrid composite coated with polypyrrole for robust and high-efficiency supercapacitor electrodes. The as-prepared composites exhibited a highest electrical conductivity (1320 S m^–1) and the largest volumetric capacitance (278 F cm^–3) ever shown by carbon-based electrodes, along with 95.2% retention of 556 F g^–1 gravimetric capacitance over 5000 recycling tests in asymmetric supercapacitors. Impressively, the hybrid electrode contributed a 492 F g^–1 gravimetric capacitance and 93.5% retention over 2000 recycling in symmetric supercapacitors. The nanostructure and composition of the composites were found to play a crucial role for the performance of these three-dimensional, chemically bonded hybrid composite electrodes

Density Functional Theory Studies on Structure, Ligand Exchange, and Optical Properties of Ligand-Protected Gold Nanoclusters: Thiolate versus Selenolate

Atomically precise thiolate-protected Au nanoclusters (NCs), i.e. Au_<i>m</i>(SR)_<i>n</i>, have attracted intensive research interest during the past few years. Recently, the synthesis and isolation of selenolate-protected gold clusters (Au_<i>m</i>(SeR)_<i>n</i>) via the ligand exchange of thiolate with selenol were achieved, which demonstrated identical compositions to those of thiolate-protected Au NCs. In this study, we perform a comprehensive theoretical study on the structure, electronic structure, and electronic optical absorption properties of 11 selenolate-protected gold clusters on the basis of density functional theory (DFT) calculations. Our results propose that the selenolate-protected Au NCs with framework structure identical to the thiolated ones are stable local minima. The ligand effect is proposed to understand the distinct geometrical structures of Au₂₄(SeR)₂₀ and Au₂₄(SR)₂₀ NCs. In addition, the optical absorption properties of thiolate- and selenolate-protected Au NCs are compared via the time-dependent density functional theory (TD-DFT). The results indicate that two types of Au NCs possess similar shape of electronic optical absorption spectra and electronic structure. The excitation wavelength dependent intermolecular electron transfer between the Au₂₅(ER)⁻ (E = S and Se) and O₂ is revealed as well

FTIR Spectroscopy of NO₃: Perturbation Analysis of the ν₃+ν₄ State

High-resolution Fourier transform infrared spectra of the ¹⁵NO₃ ν₃+ν₄ and ν₃+ν₄–ν₄ bands were observed in the 1472 and 1112 cm^–1 regions. Compared with the case of ¹⁴N species, large effects of perturbations were recognized in many rotational levels of the ¹⁵NO₃ ν₃+ν₄ state, and it was found that the ν₂+2ν₄ state is responsible for the perturbation. Although a direct Coriolis interaction (Δν₂ = 1, Δν₃(or Δν₄)=1) is not present between these two vibrational levels, anharmonic terms including Φ₃₄₄ and Φ₄₄₄ mix ν₃+ν₄ and 3ν₄, ν₂+2ν₄, and ν₂+2ν₄ mixes with ν₂+ν₄ to produce Coriolis interaction between ν₃+ν₄ and ν₂+2ν₄. An analysis gave the energy difference of 7.274 cm^–1 between two levels, and interaction parameters were determined. Similar perturbation analysis was applied for the ¹⁴N species, and the previous ^pP­(<i>N</i>,<i>K</i>) assignment of the ν₃+ν₄ <i>A</i>′-ν₄ <i>E</i>′ band was changed for giving one A₂′ state. Spectral lines to another A₁′ state were not assigned because of weak intensity, which is explained by intensity anomaly through vibronic interaction, reflecting the transition moment of the <i>B̃</i>²<i>E</i>′–<i>X̃</i>²<i>A</i>₂^′ electronic band

New Structure Model of Au₂₂(SR)₁₈: Bitetrahederon Golden Kernel Enclosed by [Au₆(SR)₆] Au(I) Complex

The study of atomic structure of thiolate-protected gold with decreased core size is important to explore the structural evolution from Au­(I) complex to Au nanoclusters. In this work, we theoretically predicted the structure of recently synthesized four valence electron (4e) Au₂₂(SR)₁₈ cluster. The Au₂₂(SR)₁₈ cluster is proposed to possess a bitetrahedron Au₇ kernel that is surrounded by a unique [Au₆(SR)₆] Au­(I) complex and three Au₃(SR)₄ staple motifs. More interestingly, the Au₂₂(SR)₁₈ exhibits structural connections with Au₂₄(SR)₂₀ and Au₂₀(SR)₁₆. The stability of Au₂₂(SR)₁₈ can be understood from the superatom electronic configuration of the Au kernel as well as the formation of superatomic network. The present study can offer new insight into the structural evolution as well as electronic structure of thiolate-protected Au nanoclusters

Hyperconjugative Aromaticity-Based Circularly Polarized Luminescence Enhancement in Polyaurated Heterocycles

Hyperconjugative aromaticity (HA) frequently appears in metalla-aromatics, but its effect on photophysical properties remains unexplored to date. Herein, we reveal two different HA scenarios in nearly isostructural triaurated indolium and benzofuranylium compounds. The biased HAs show a discernible effect on the spatial arrangement of metal atoms and thus tailor metal parentage in frontier orbitals and the HOMO–LUMO energy gap. Theoretical calculations and structural analyses demonstrate that HA not only influences the degree of electron delocalization over the trimetalated aromatic rings but also affects π-coordination of Au(I) and intercluster aurophilic interaction. Consequently, the triaurated benzofuranylium complex shows better photoluminescence performance (quantum yield up to 49.7%) over the indolium analogue. Furthermore, four pairs of axially chiral bibenzofuran-centered trinuclear and hexanuclear gold clusters were purposefully synthesized to correlate their HA-involved structures with the chiroptical response. The triaurated benzofuranylium complexes exhibit strong circular dichroism (CD) response in solution but CPL silence even in solid film. In contrast, the hexa-aurated homologues display strong CD and intense CPL signals in both aggregated state and solid film (luminescence anisotropy factor glum up to 10–3). Their amplified chiroptical response is finally ascribed to the dominant intermolecular exciton couplings of large assemblies formed through the HA-tailored aggregation of hexanuclear compounds

Additional file 1: of Association of polymorphisms in MALAT1 with risk of coronary atherosclerotic heart disease in a Chinese population

Table S1. HWE test of lncRNA MALAT1 among CAD patients and controls. (DOCX 14 kb

Late-Stage Diversification of Peptides via Pd-Catalyzed Site-Selective δ‑C(sp²)‑H Fluorination and Amination

Site-selective C–H fluorination is an attractive strategy for directly transforming inert C–H bonds into C–F bonds, yet it remains a significant challenge. Herein, we have developed an efficient and versatile strategy for site-selective fluorination and amination of phenylalanine-containing peptides via late-stage Pd-catalyzed δ-C(sp2)-H activation, providing a valuable tool for the in situ synthesis of fluorinated indoline scaffolds within peptides

Effect of Operational Variables on the Hydrogasification of Inner Mongolian Lignite Semicoke

Hydrogasification of Inner Mongolian lignite semicoke was investigated at varying operational conditions: grain size of 0.15–0.7 mm, hydrogen flow rate of 300–1500 mL/min, temperature of 700–900 °C, pressure of 0.1–5.0 MPa, and heating rate of 10–30 °C/min, using a self-developed high-temperature and high-pressure fixed-bed reactor with a design parameter of 1000 °C and 12 MPa. The reaction characteristics and mechanism of semicoke hydrogasification were discussed. The results showed that, at a grain size of semicoke of <0.25 mm and a hydrogen flow rate of >1200 mL/min, the effects of internal and external diffusion resistances were basically eliminated; the increase of the pressure or heating rate exerted a positive influence on the hydrogasification of semicoke. The optimum reaction conditions were as follows: grain size of 0.25–0.35 mm, hydrogen flow rate of 1200 mL/min, temperature of 800 °C, and pressure of 3.0–4.0 MPa. During hydrogasification, the fracture of alkyl side chains, hydrogenation/methanation of carbon (e.g., C + 2H₂ = CH₄), and hydrogenation of oxygen-containing structures were accelerated. Three stages occurred during hydrogasification of Inner Mongolian lignite semicoke: hydropyrolysis stage, rapid hydrogasification stage, and slow hydrogasification stage. Moreover, the reaction characteristics of each stage were quite different because of distinct carbon structures