The rise and fall of stretched bond errors: Extending the analysis of Perdew-Zunger self-interaction corrections of reaction barrier heights beyond the LSDA.

Incorporating self-interaction corrections (SIC) significantly improves chemical reaction barrier height predictions made using density functional theory methods. We present a detailed orbital-by-orbital analysis of these corrections for three semi-local density functional approximations (DFAs) situated on the three lowest rungs of Jacob's ladder of approximations. The analysis is based on Fermi-Löwdin Orbital Self-Interaction Correction (FLOSIC) calculations performed at several steps along the reaction pathway from the reactants (R) to the transition state (TS) to the products (P) for four representative reactions selected from the BH76 benchmark set. For all three functionals, the major contribution to self-interaction corrections of the barrier heights can be traced to stretched bond orbitals that develop near the TS configuration. The magnitude of the ratio of the self-exchange-correlation energy to the self-Hartree energy (XC/H) for a given orbital is introduced as an indicator of one-electron self-interaction error. XC/H = 1.0 implies that an orbital's self-exchange-correlation energy exactly cancels its self-Hartree energy and that the orbital, therefore, makes no contribution to the SIC in the FLOSIC scheme. For the practical DFAs studied here, XC/H spans a range of values. The largest values are obtained for stretched or strongly lobed orbitals. We show that significant differences in XC/H for corresponding orbitals in the R, TS, and P configurations can be used to identify the major contributors to the SIC of barrier heights and reaction energies. Based on such comparisons, we suggest that barrier height predictions made using the strongly constrained and appropriately normed meta-generalized gradient approximation may have attained the best accuracy possible for a semi-local functional using the Perdew-Zunger SIC approach.

Microbial dynamics and climatic interactions in pig sheds: Insights into airborne microbes and particulate matter concentrations.

Emissions of airborne pollutants from livestock buildings affect indoor air quality, the health and well-being of farmers, animals and the environment. This study aimed to evaluate the microbial count within pig sheds and its relationship with meteorological variables (temperature, relative humidity and air velocity) and particulate matter (PM10 and PM2.5) and microbial diversity. Sampling was conducted both inside and outside of two pig sheds over three seasons (summer, rainy and winter), with regular monitoring at fortnightly intervals. Results showed that the bacterial and fungal counts ranged from 0.07 to 3.98 x 103 cfu/m3 inside the sheds and 0.01 to 1.82 x 103 cfu/m3 outside. Seasonal variations were observed, with higher concentrations of particulate matter detected during the winter season, followed by summer. Climatic variables such as temperature, air velocity and relative humidity demonstrated significant impacts on the abundance of Enterobacteriaceae and fungi, while air velocity specifically influenced the presence of mesophilic bacteria and staphylococci. Importantly, no significant disparities were found between microbial counts and particulate matter levels. Staphylococcaceae emerged as the predominant bacterial family, while Aspergillus and Cladosporium spp. were the dominant fungal species within the pig sheds. The average levels of airborne bacteria and fungi in pig sheds were found to be within the recommended range, which can be attributed to the loose housing design and lower animal population on the farms.

Scientific characterization methods for better utilization of cattle dung and urine: a concise review.

Cattle are usually raised for food, manure, leather, therapeutic, and draught purposes. Biowastes from cattle, such as dung and urine, harbor a diverse group of crucial compounds, metabolites/chemicals, and microorganisms that may benefit humans for agriculture, nutrition, therapeutics, industrial, and other utility products. Several bioactive compounds have been identified in cattle dung and urine, which possess unique properties and may vary based on agro-climatic zones and feeding practices. Therefore, cattle dung and urine have great significance, and a balanced nutritional diet may be a key to improved quality of these products/by-products. This review primarily focuses on the scientific aspects of biochemical and microbial characterization of cattle biowastes. Various methods including genomics for analyzing cattle dung and gas chromatography-mass spectroscopy for cattle urine have been reviewed. The presented information might open doors for the further characterization of cattle resources for heterogeneous applications in the production of utility items and addressing research gaps. Methods for cattle's dung and urine characterization.

Assessment of free radicals and reactive oxygen species milieu in nanoparticles adjuvanted outer membrane proteins vaccine against Salmonella typhi.

In this study, calcium phosphate nanoparticles-based (STCNV) and montanide oil adjuvant vaccine (STOAV) containing outer membrane proteins (Omps) of S. Typhi were evaluated for inducing oxidative stress indicators [reduced glutathione (GSH), lipid peroxidation (LPO), catalase, superoxide dismutase (SOD), and total protein] in the tissues of mice after vaccination. The GSH levels though slightly high in the liver, kidney, and lungs of STCNV group were not significantly different from STOAV and the control group (STC). There was no significant difference in LPO levels in any group for any tissue. The significantly lower activities of catalase were observed in the kidney and lungs of the STCNV group as compared to STOAV and STC group, while in the liver, STCNV group revealed lower catalase activity in comparison to the control group. No significant difference in the SOD activities between the two vaccinated groups was observed. The total protein contents in all the organs showed no significant difference in the vaccinated and the control group. The vaccines may induce long-term inflammatory response and consequently damage vital organs; this study revealed no long-term oxidative stress in all the three vital organs, suggesting that these vaccines may not cause oxidative damages in the vital organs of mice.

Efficacy and safety of intranasal ketamine compared with intranasal dexmedetomidine as a premedication before general anesthesia in pediatric patients: a systematic review and meta-analysis of randomized controlled trials.

PURPOSE: To compare the efficacy and safety of intranasal ketamine with intranasal dexmedetomidine as a premedication in pediatric patients undergoing general anesthesia for elective surgery or other procedures. SOURCE: We conducted a systematic literature search in PubMed, PubMed Central, Scopus, LILACS, Google Scholar, the Cochrane Database of Systematic Reviews, and trial registries for randomized controlled trials (RCTs) comparing intranasal ketamine with intranasal dexmedetomidine as preanesthetic medication in elective surgery or other procedures in pediatric patients. We used Review Manager software version 5.4.1 for statistical analysis and adhered to the Preferred Reporting Items for Systematic Reviews and Meta-Analyses guidelines. We assessed the methodological quality of the included studies with the RoB 2 risk of bias tool. All outcomes were pooled using the Mantle-Haenszel method and a random-effects model. The quality of evidence was assessed using the GRADE approach. PRINCIPAL FINDINGS: Out of 2,445 full texts assessed, we included ten RCTs in the analysis. The efficacy outcomes did not fulfill the comparability criteria between intranasal ketamine and intranasal dexmedetomidine for sedation at parental separation (risk ratio [RR], 0.90; 95% confidence interval [CI], 0.79 to 1.04; I2 = 89%; GRADE evidence, low), mask acceptance (RR, 0.86; 95% CI, 0.66 to 1.13; I2 = 50%; GRADE evidence, low), and iv canulation (RR, 1.16; 95% CI, 0.79 to 1.69; I2 = 69%; GRADE evidence, very low). Intranasal ketamine-treated patients showed a higher incidence of nausea and vomiting (RR, 2.47; 95% CI, 1.24 to 4.91; I2 = 0; GRADE evidence, moderate). Significantly more bradycardia was observed in the intranasal dexmedetomidine group (RR, 0.16; 95% CI, 0.04 to 0.70; I2 = 40%; GRADE evidence, moderate) than in the ketamine group. CONCLUSION: The low to very low-quality evidence in this systematic review and meta-analysis of RCTs neither confirmed nor refuted comparable premedication efficacy of intranasal ketamine and dexmedetomidine in terms of parental separation, mask acceptance, and iv cannulation in a pediatric population. Clinical decision-making is likely to be influenced by differences in gastrointestinal and cardiovascular safety profiles. STUDY REGISTRATION: PROSPERO (CRD42021262516); registered 22 July 2021.

RéSUMé: OBJECTIF: Comparer l'efficacité et l'innocuité de la kétamine intranasale à la dexmédétomidine intranasale comme prémédication chez les patients pédiatriques bénéficiant d'une anesthésie générale pour une chirurgie élective ou d'autres interventions. SOURCES: Nous avons réalisé une recherche documentaire systématique dans les bases de données PubMed, PubMed Central, Scopus, LILACS, Google Scholar, ainsi que dans la base de données Cochrane des revues systématiques et dans les registres d'études pour en tirer les études randomisées contrôlées (ERC) comparant la kétamine intranasale à la dexmédétomidine intranasale comme médicament préanesthésique en chirurgie élective ou pour d'autres interventions chez les patients pédiatriques. Nous avons utilisé la version 5.4.1 du logiciel Review Manager pour l'analyse statistique et nous nous sommes conformés aux lignes directrices PRISMA (Preferred Reporting Items for Systematic Reviews and Meta-Analyses). Nous avons évalué la qualité méthodologique des études incluses à l'aide de l'outil d'évaluation du risque de biais RoB 2. Tous les résultats ont été regroupés à l'aide de la méthode Mantle-Haenszel et d'un modèle à effets aléatoires. La qualité des données probantes a été évaluée à l'aide de l'approche GRADE. CONSTATATIONS PRINCIPALES: Sur les 2445 textes intégraux évalués, nous avons inclus dix ERC dans l'analyse. Les critères d'efficacité ne remplissaient pas les critères de comparabilité entre la kétamine intranasale et la dexmédétomidine intranasale pour la sédation lors de la séparation des parents (risque relatif [RR], 0,90; intervalle de confiance [IC] à 95 %, 0,79 à 1,04; I2 = 89 %; qualité des données probantes selon GRADE, faible), acceptation du masque (RR, 0,86; IC 95 %, 0,66 à 1,13; I2 = 50 %; qualité des données probantes selon GRADE, faible) et canulation IV (RR, 1,16; IC 95 %, 0,79 à 1,69; I2 = 69 %; qualité des données probantes selon GRADE, très faible). Les patients traités par kétamine intranasale ont montré une incidence plus élevée de nausées et vomissements (RR, 2,47; IC 95%, 1,24 à 4,91; I2 = 0; qualité des données probantes selon GRADE, modérée). Une proportion significativement plus élevée de cas de bradycardie a été observée dans le groupe dexmédétomidine intranasale (RR, 0,16; IC 95%, 0,04 à 0,70; I2 = 40 %; qualité des données probantes selon GRADE, modérée) comparativement au groupe kétamine. CONCLUSION: Les données probantes de qualité faible à très faible de cette revue systématique et méta-analyse des ERC n'ont ni confirmé ni infirmé l'efficacité comparable de la prémédication par kétamine ou dexmédétomidine intranasale, que ce soit en termes de séparation parentale, d'acceptation du masque ou de canulation IV dans une population pédiatrique. La prise de décision clinique est susceptible d'être influencée par les différences dans les profils d'innocuité gastro-intestinale et cardiovasculaire. ENREGISTREMENT DE L'éTUDE: PROSPERO (CRD42021262516); enregistrée le 22 juillet 2021.

Arsenic(III) mixed derivatives having oximes and morpholinedithiocarbamate along with their cytotoxic, antimicrobial, and antioxidant studies.

Consecutive substitution reactions of arsenic(III)chloride with sodium salts of various oximes and morpholinedithiocarbamate (morphdtc) were carried out in 1:2:1 stoichiometry to obtain six new arsenic(III) mixed derivatives of the type: [(R)(R1 )C = NO]2 Sb[S2 CN(CH2 CH2 )2 O] [where R is -C6 H5 , R1 = -CH3 (1); R = -C6 H4 CH3 , R1 = -CH3 (2); R = -C6 H4 Cl, R1 = -CH3 (3); R = -C6 H4 Br, R1 = -CH3 (4); R = -C6 H4 OH, R1 = -H (5); R(R1 )C = (6)]. These derivatives are characterized by elemental and physicochemical analyses and the tentative distorted trigonalbipyramidal geometry around arsenic assigned using spectral data of infrared (1 H, 13 C) nuclear magnetic resonance and liquid chromatography-mass. Powder X-ray diffraction study revealed their nanoranged particle size to be approximately 40 nm and crystalline nature. These derivatives examined against microbes and results revealed that these derivatives expressed more antifungal potential than antibacterial. The antioxidant activity was carried out by ferric reducing ability of plasma assay, and the cytotoxic study was performed in 3T3 fibroblast cell lines by tetrazolium-based colorimetric assay.

Thyrotoxic periodic paralysis: A retrospective, observational study from India.

Background & objectives: Thyrotoxic periodic paralysis (TPP) is an endocrine emergency presenting with acute-onset flaccid paralysis in a patient having thyrotoxicosis accompanied by hypokalaemia. This study was conducted to evaluate the clinical profile of patients with TPP presenting to three centres in India. Methods: This retrospective, observational study was conducted at three tertiary care Armed Forces medical centres, located at Lucknow, Kolkata and Delhi. The history, clinical features, treatment details and outcomes were evaluated. Results: Of the 244 patients with thyrotoxicosis, 15 were diagnosed with TPP and included in the study. These 15 patients (14 male and 1 female) had 32 episodes of TPP which were analyzed. The mean age was 30.2±6.2 yr (range: 21-39), and overt thyrotoxicosis was seen in all patients except one who had subclinical hyperthyroidism. Graves' disease was the most common cause of thyrotoxicosis (13/15) and the remaining two patients had subacute thyroiditis and gestational thyrotoxicosis. Hypokalaemia (serum potassium <3.5 mmol/l) was seen in 12 patients, and the mean serum potassium was 3.2±0.9 mmol/l (range: 2.1-4.9). All patients had flaccid weakness, predominantly involving the lower limb with no bulbar, respiratory or cranial nerve involvement. The average duration of paralysis was 10.6±5.7 h (range: 3-28 h). Interpretation & conclusions: Our study demonstrated an early age of presentation and presence of clinical and biochemical thyrotoxicosis in majority of patients with TPP. Hypokalaemia may not always be evident in patients with TPP.

Correlation of the changing trends of red cell distribution width and serum lactate as a prognostic factor in sepsis and septic shock.

BACKGROUND AND AIMS: Various biomarkers are used for predicting outcome from sepsis and septic shock but single value doesn't give clear-cut picture. Changing trends of serum lactate and red cell distribution width (RDW) gives more accurate information of patient outcome. So, aim of this prospective observational study was to identify the correlation, for initial and changing trend of blood lactate level and RDW, with 28-day mortality in sepsis and septic shock. MATERIAL AND METHODS: Patient who fulfills the criteria of sepsis and septic shock, according to the consensus conference published in 2016, were included in this study. All patients were resuscitated and managed according to institutional protocol for sepsis and septic shock. Serum lactate and RDW was obtained from arterial blood gas and complete blood count, respectively. Serum lactate and RDW were recorded at 0 h, 6 h, 24 h, day 2, day 3, day 7, week 2, and week 3. Mean between two groups were compared with student t-test. Pearson and Spearman correlation coefficient was used for establishing correlation between two continuous data. P value < 0.05 indicates significant difference between two groups. RESULTS: There is positive correlation between serum lactate and RDW at all-time point in non-survival group while negative correlation was found in survival group except on day1 and 2. CONCLUSION: Changing trends of serum lactate and RDW can be used as a prognostic marker in patient of sepsis and septic shock.

Effect of scrotal bifurcation on breeding soundness traits in Beetal bucks during summer season.

Relationship of scrotal bifurcation or splitness with breeding soundness traits was investigated in 15 Beetal bucks (17-20 months of age and 48.72 ± 1.57 kg mean BW). Breeding soundness traits of conjoined/unsplit (n = 6) scrotal bucks was compared with split (n = 9) scrotal bucks having lengthwise > 1 in. bifurcation. Two consecutive semen ejaculations per buck were collected at monthly interval during summer season (April to June 2018) using intact buck as teaser and sexual behavior was simultaneously recorded. Scrotal morphometry parameters, i.e., scrotal circumference, scrotal volume, scrotal skin thickness, testis length, width, and thickness were also recorded. Bucks with split scrotum had relatively more scrotal dimensions (scrotal circumference (P < 0.01), scrotal volume (P < 0.01), testis length (P < 0.01)) than conjoined scrotal bucks. Among various semen attributes, semen volume of first ejaculate (P < 0.01), second ejaculate (P < 0.05), mean semen volume (P < 0.01), total sperm count of first ejaculate, and mean sperm count of both ejaculates were more (P < 0.01) in split scrotal bucks. However, scrotal bifurcation had no influence on sexual behavior of bucks. It is concluded that Beetal bucks with split scrotum had relatively better breeding efficiency traits than conjoined scrotal bucks.

Computational exploration of borophane-supported single transition metal atoms as potential oxygen reduction and evolution electrocatalysts.

Novel monolayer-boron (borophene) is a recent addition to the family of 2D materials. In particular, full surface hydrogenation of triangular borophene (borophane (BH)) to passivate empty p orbitals in boron is identified as producing a new stable 2D material that possesses direction-dependent Dirac cones similar to graphene. By a series of density functional theory (DFT) computations, we investigated the potential of single transition metal atoms supported on borophane with vacancies (the TM-BH system) as an efficient ORR/OER electrocatalyst for applications in renewable energy technologies. In TM-BH systems, the coupling of d-orbitals of the TM dopant with the p-orbitals of surrounding boron atoms results in an increase in the density of states near the Fermi-level generating active sites to facilitate the ORR/OER via an efficient four-electron transfer mechanism. Among the considered TM-BH systems, Fe-BH and Rh-BH were found to be promising ORR electrocatalysts with overpotentials (ηORR) of 0.43 V and 0.47 V, respectively, whereas, for the OER, Rh-BH with 0.24 V has the smallest ηOER value followed by Co-BH (0.37 V), under the equilibrium electrode potential. These ηORR and ηOER values indicate higher activities than the current most active ORR (Pt(111) (0.63 V)) and OER (rutile-type RuO2 (0.37 V)) electrocatalysts.

Resource use efficiency of broiler production in tunnel-ventilated environmental control vis-à-vis open-sided conventional shed during summer.

Present study was conducted to assess the resource use efficiency of broilers production, in tunnel-ventilated environment control (ECBH) and open-sided conventional (OSCBH) house under different stocking densities. Different treatments comprised of T 0 (birds with floor space, 1.0/ft2/bird in open-sided conventional broiler house (OSCBH) as control, while different treatments in tunnel-ventilated environment control broiler house (ECBH) were T 1, T 2, T 3, T 4 and T 5 with floor space of 1.0, 0.9, 0.8, 0.7and 0.6 ft2 per bird, respectively. The results of shed microclimate indicated that shed temperature and temperature humidity index (THI) at 12:00 and 15:00 IST and maximum and minimum temperature in OSCBH were significantly (p ≤ 0.05) higher than ECBH. Litter moisture and pH did not differ significantly and were within permissible limits in both OSCBH and ECBH. Final body weight, body weight gain, feed intake were significantly higher and FCR, PER and EER were significantly better in ECBH than OSCBH (T 0) even at 10% increase in stocking density (T 2). Margin of receipt in T 2 in ECBH from sale of live bird/unit area and kilogram live weight per unit area was maximum which was Rs. 5.08/- and 3.56/- higher than T 0 for OSCBH.

Liraglutide as an Alternative to Insulin for Glycemic Control in Intensive Care Unit: A Randomized, Open-label, Clinical Study.

BACKGROUND: Intravenous insulin is the cornerstone in the management of hyperglycemia in the Intensive Care Unit (ICU). We studied the efficacy of liraglutide compared with insulin in the ICU. MATERIALS AND METHODS: In this prospective, open-labeled, randomized study, we included 120 patients (15-65 years, either sex) admitted to ICU with capillary blood glucose (CBG) between 181 and 300 mg/dl. We excluded patients with secondary diabetes and APACHE score >24. The patients were divided into two groups (n = 60) based on the CBG: Group 1 (181-240) and Group 2 (241-300). They were randomized further into four subgroups (n = 30) to receive insulin (Groups 1A and 2A), liraglutide (Group 1B), and insulin with liraglutide (Group 2B). The primary outcome was the ability to achieve CBG below 180 mg/dL at the end of 24 h. The secondary outcomes include mortality at 1 month and hospital stay. Data and results were analyzed using Mann-Whitney U-test, paired t- test, and Chi-square tests. RESULTS: The mean age of the patients (93M and 27F) was 57.1 ± 13.9 years, hospital stay (16.9 ± 7.5 days), and CBG was 240.5 ± 36.2 mg/dl. The primary outcome was reached in 26, 27, 25, and 28 patients of Groups 1A, 2A, 1B, and 2B, respectively. The 30-day mortality and hospital stay were similar across all the four groups. Hypoglycemia was common with insulin and gastrointestinal side effects were more common with liraglutide (P < 0.001). CONCLUSION: Liraglutide is a viable alternative to insulin for glycemic control in the ICU. Further studies with a larger number of patients are required to confirm our findings.

An endovascular filter to prevent embolization during aortic stenting.

Endovascular procedures carry an intrinsic risk of distal embolization. A large embolus may occlude major vessels with serious consequences. Endovascular procedures in the thoracic aorta may expose the entire visceral and lower limb circulation to this risk. We describe a method of using an endovascular filter to trap large emboli during thoracic aortic stenting using the Wallstent and describe its use in a case of primary aortic mural thrombus.

A soft damping function for dispersion corrections with less overfitting.

The use of damping functions in empirical dispersion correction schemes is common and widespread. These damping functions contain scaling and damping parameters, and they are usually optimized for the best performance in practical systems. In this study, it is shown that the overfitting problem can be present in current damping functions, which can sometimes yield erroneous results for real applications beyond the nature of training sets. To this end, we present a damping function called linear soft damping (lsd) that suffers less from this overfitting. This linear damping function damps the asymptotic curve more softly than existing damping functions, attempting to minimize the usual overcorrection. The performance of the proposed damping function was tested with benchmark sets for thermochemistry, reaction energies, and intramolecular interactions, as well as intermolecular interactions including nonequilibrium geometries. For noncovalent interactions, all three damping schemes considered in this study (lsd, lg, and BJ) roughly perform comparably (approximately within 1 kcal/mol), but for atomization energies, lsd clearly exhibits a better performance (up to 2-6 kcal/mol) compared to other schemes due to an overfitting in lg and BJ. The number of unphysical parameters resulting from global optimization also supports the overfitting symptoms shown in the latter numerical tests.

A Comprehensive Review of Our Understanding and Challenges of Viral Vaccines against Swine Pathogens.

Pig farming has become a strategically significant and economically important industry across the globe. It is also a potentially vulnerable sector due to challenges posed by transboundary diseases in which viral infections are at the forefront. Among the porcine viral diseases, African swine fever, classical swine fever, foot and mouth disease, porcine reproductive and respiratory syndrome, pseudorabies, swine influenza, and transmissible gastroenteritis are some of the diseases that cause substantial economic losses in the pig industry. It is a well-established fact that vaccination is undoubtedly the most effective strategy to control viral infections in animals. From the period of Jenner and Pasteur to the recent new-generation technology era, the development of vaccines has contributed significantly to reducing the burden of viral infections on animals and humans. Inactivated and modified live viral vaccines provide partial protection against key pathogens. However, there is a need to improve these vaccines to address emerging infections more comprehensively and ensure their safety. The recent reports on new-generation vaccines against swine viruses like DNA, viral-vector-based replicon, chimeric, peptide, plant-made, virus-like particle, and nanoparticle-based vaccines are very encouraging. The current review gathers comprehensive information on the available vaccines and the future perspectives on porcine viral vaccines.

Cost of stroke from a tertiary center in northwest India.

AIM: We aimed to study the cost of stroke, its predictors, and the impact on social determinants of the family. SETTINGS AND DESIGN: This prospective study was done in the Stroke unit and Neurology clinic between April 2009 and October 2011. MATERIALS AND METHODS: All first ever stroke patients during the study period were enrolled. Direct and indirect costs at admission, at 1 and 6 months follow-up were obtained. The follow-up included information about the patient's poststroke outcome using modified Rankin Scale (mRS), work status, modifications made at home, loan requirement, etc., RESULTS: Two hundred patients were enrolled in this study and final analysis was performed on 189 patients. The mean age was 58 ± 13 years and 128 (67.7%) were men. Majority (54%) were living in a joint family. The mean overall cost of stroke per patient was rupees (INR) 80612 at 6 months. Higher income (P = 0.008), poor outcome (mRS >2) (P = 0.001), and length of hospital stay (P = 0.001) were the cost driving factors of total cost of stroke at 6 months. There was a decline in the requirement of help (P < 0.0001) and need for loan (P = 0.003) at 6 months follow-up. CONCLUSIONS: Direct medical cost or acute care of stroke accounted for a major component of cost of stroke. Poor outcome, length of hospital stay, and higher income were the cost driving factors. The socioeconomic impact on the family decreased at follow up probably due to joint family system.

Electronic properties and optical spectra of donor-acceptor conjugated organic polymers.

Organic semiconductors based on conjugated donor-acceptor (D-A) polymers are a unique platform for electronic, spintronic, and energy-harvesting devices. Understanding the electronic structure of D-A polymers with a small band gap is essential for developing next-generation technologies. Here, we investigate the electronic structure and optical spectra of cyclopentadithiophene-based closed/open-shell D-A polymers using density functional theory and the Bethe-Salpeter equation based on G[Formula: see text]W[Formula: see text] approximation. We explored the role of different acceptor units and chemical substitutions on the structural changes and, more importantly, electronic, optical, and dielectric behavior. We found that the computed first exciton peak of the polymers agreed well with the available experimentally measured optical gap. Furthermore, D-A polymers with open-shell character display higher dielectric constant than the closed-shell polymers. We show that the exceptional performance of polycyclopentadithiophene-thiophenylthiadiazoloquinoxaline (PCPDT-TTQ) as a scalable n-type material for Faradaic supercapacitors can be partly ascribed to its elevated dielectric constant. Consequently, these D-A polymers, characterized by their high dielectric constants, exhibit significant potential for various applications, including energy storage, organic electronics, and the production of dielectric films.

Trans-nasal sphenopalatine ganglion block for post-dural puncture headache management: a meta-analysis of randomized trials.

OBJECTIVE: To evaluate the efficacy and safety of trans-nasal Sphenopalatine Ganglion (SPG) block over other treatments for Post-Dural Puncture Headache (PDPH) management. METHODS: A systematic literature search was conducted on databases for Randomized Controlled Trials (RCTs) comparing trans-nasal SPG blockade for the management of PDPH over other treatment modalities. All outcomes were pooled using the Mantel-Haenszel method and random effect model. Analyses of all outcomes were performed as a subgroup based on the type of control interventions (conservative, intranasal lignocaine puffs, sham, and Greater Occipital Nerve [GON] block). The quality of evidence was assessed using the GRADE approach. RESULTS: After screening 1748 relevant articles, 9 RCTs comparing SPG block with other interventions (6 conservative treatments, 1 sham, 1 GON and 1 intranasal lidocaine puff) were included in this meta-analysis. SPG block demonstrated superiority over conservative treatment in pain reduction at 30 min, 1 h, 2 h, 4 h after interventions and treatment failures with "very low" to "moderate" quality of evidence. The SPG block failed to demonstrate superiority over conservative treatment in pain reduction beyond 6 h, need for rescue treatment, and adverse events. SPG block demonstrated superiority over intranasal lignocaine puff in pain reduction at 30 min, 1 h, 6 h, and 24 h after interventions. SPG block did not show superiority or equivalence in all efficacy and safety outcomes as compared to sham and GON block. CONCLUSION: Very Low to moderate quality evidence suggests the superiority of SPG block over conservative treatment and lignocaine puff for short-term pain relief from PDPH. PROSPERO REGISTRATION: CRD42021291707.