bluuebunny/crossref_metadata_2025_split huggingface dataset:
Determination of highest occupied molecular orbital and cationic structures of cyclopentanone using high‐resolution vacuum ultraviolet mass‐analyzed threshold ionization mass spectrophotometry
Authors: Lee Yu Ran , Kwon Chan Ho 
Published: February 2022

AbstractThe conformational structure of cyclopentanone (CP) and the photoionization dynamics of the corresponding conformer were investigated using the high‐resolution vacuum ultraviolet mass‐analyzed threshold ionization (MATI) spectroscopic technique. To identify the conformer corresponding to the measured MATI spectrum, the potential energy surfaces associated with the twisting and carbonyl wagging motions in the S0 and D0 states were constructed at the B3LYP/cc‐pVTZ level, where the twisted conformer in both states corresponded to the global minimum. Furthermore, the Franck–Condon fitting indicated that the cationic conformer had a warped twisted C1 symmetry rather than C2 symmetry. This implies that the ionization‐induced ring distortion can be principally attributed to the removal of an electron from the highest occupied molecular orbital, which consists of the nonbonding orbital of the oxygen atom in the carbonyl group interacting with the σ orbitals in the ring of the twisted CP conformer.
Synthesis and characterization of β‐carotene‐loaded albumin nanoparticles by high‐speed homogenizer
Authors: Yang Hye Gyeong , Yang Eun‐Ju , Park Eun Ji , Lee Young Jin , Safavi Maryam Sadat , Song Kyung‐Sik , Na Dong Hee 
Published: February 2022

Abstractβ‐Carotene (BC) is a strong antioxidant, but its therapeutic application has been limited by its poor aqueous solubility. Protein‐based nanoparticles (NPs) have been used to increase the aqueous solubility of hydrophobic drugs. In this study, bovine serum albumin (BSA) was used to prepare NPs to encapsulate BC using a high‐speed homogenizer. After homogenization, BC‐BSA‐NPs were formed and the encapsulated BC was dissolved in phosphate‐buffered saline at pH 7.4. Various characterization methods, including dynamic light scattering, transmission electron microscopy, and spectrophotometry, indicated that BC‐BSA‐NPs were spherical with an average size of 112 nm and encapsulated BC with high efficiency. BC encapsulated in NPs was stable during the preparation process and was continuously released in PBS at 37 °C for 3 days. The 2,2‐diphenyl‐1‐picrylhydrazyl and ferric reducing antioxidant power assays demonstrated good antioxidant activity of BC‐BSA‐NPs. These results suggest that BSA‐NPs are a promising nanocarrier for the delivery of BC.
Preparation of Cu(II), Ni(II), Ti(IV), VO(IV), and Zn(II) Metal Complexes Derived from Novel vic‐Dioxime and Investigation of Their Antioxidant and Antibacterial Activities
Authors: Alhafez Anas , Savci Ahmet , Alan Yusuf , Söylemez Rahime , Kilic Ahmet 
Published: February 2022

AbstractIn this work, novel vic‐dioxime ligand (LH2) containing bound to the N4‐oxime core moiety and its complexes with Cu(II), Ni(II), Ti(IV), VO(IV), and Zn(II) salts have been studied. The structure of the ligand and its complexes were successfully synthesized and characterized using NMR (1H and 13C), LC/MS/MS spectrometer, FT‐IR and UV/VIS spectroscopy, melting point, and magnetic susceptibility measurements. Vic‐dioxime ligand (LH2) (1) and its metal complexes ([Cu(LH)2] (2), [Ni(LH)2] (3), [Ti(LH)2]Cl2 (4), [VO(LH)2] (5), and [Zn(LH)2] (6), respectively) were tested for them in‐vitro antibacterial and antioxidant activities. According to the metal chelating results of the study, it was determined that compounds (1), (2), (3), and (6) showed very good activity, and especially compound (2), had a stronger metal chelating capacity due to ligand dissociation from the synthesized metal complexes, which then would chelate Fe(II) in the experimental setting. When microorganisms were evaluated in terms of the % viability effect, it was observed that all compounds had activity against C. Albicans and S. Cerevisiae at rates similar to antibiotics.
Prolapse of a large pedunculated uterine myoma
Authors: Papapanagiotou Ioannis K. , Stavros Sofoklis , Vlachos Dimitrios‐Efthymios , Migklis Kyriaki , Papadatou Konstantina , Papageorgiou Dimitrios , Manouvelou Stamo , Zikopoulos Athanasios , Domali Ekaterini , Drakakis Peter , Rodolakis Alexandros , Thomakos Nikolaos 
Published: February 2022

AbstractWe report a rare case of a large prolapsed pedunculated uterine myoma measuring 15 cm in its greater diameter. In order to make a surgical procedure safe and feasible, appropriate clinical predictors should be taken into account and pre‐ and intraoperative preparations be available to the surgeon's armamentarium.
Optimization of an Oscillatory Flow Crystallizer Based on Heat Transfer and Supersaturation Distribution
Authors: Lian Shi-jun , Sun Ming-qing , Li Qi-fan , Lan Zhong 
Published: February 2022

AbstractTaking supersaturation and heat transfer rate as evaluation indexes, two typical internal geometries of an oscillatory flow crystallizer (OFC) with circular‐orifice baffles (OFC‐COB) and smooth periodic constrictions (OFC‐SPC) were studied by numerical simulation. The results indicated that OFC‐SPC could provide a relatively high heat transfer rate, supersaturation, and similar or lower power density consumption, as well as a uniform flow field distribution without vortex dead zone. Further, a method to prejudge the supersaturation in oscillatory flow crystallizer is proposed, which would be good guidance to determining the operating parameters.
Environmental and Economic Assessments of Hydrogen Utilization in the Transportation Sector of Iran
Authors: Fayazi Rad Leila , Amini Mohammad , Ahmadi Abolfazl , Hoseinzadeh Siamak 
Published: February 2022

AbstractThe Iranian transportation industry is an energy‐intensive sector with a wide variety of destructive environmental effects. The use of hydrogen is a promising method to reduce CO2 emissions. Methane decomposition is one of the reliable processes to yield hydrogen. In this paper, the levelized cost, technical parameters, and CO2 emissions of each hydrogen production method are determined and discussed. Finally, it is concluded that steam methane reforming is almost a clean and efficient method of hydrogen production. Besides, maximum generated hydrogen values were obtained using the electrolysis process. To be more precise, in this process, the levelized cost of hydrogen production by photovoltaic, wind, and gas‐combined cycle were evaluated .
Controlling the Dual‐Emission Character of Aryl‐Modified o‐Carboranes by Intramolecular CH⋅⋅⋅O Interaction Sites
Authors: Ochi Junki , Yuhara Kazuhiro , Tanaka Kazuo , Chujo Yoshiki 
Published: February 2022

AbstractIt is still challenging to realize a dual‐emission system, in which two luminescent bands simultaneously appear by photoexcitation, in solid with organic dyes due to the difficulty in regulation of electronic properties in the excited state and concentration quenching. o‐Carborane is known to be a versatile platform for constructing solid‐state emitters since the sphere boron cluster is favorable for suppressing intermolecular interactions and subsequently concentration quenching. Here, we show solid‐state dual‐emissive o‐carborane derivatives. We prepared 4 types of o‐carborane derivatives and found dual‐emission behaviors both in solution and solid states. By regulating the rotation at the o‐carborane unit with the intramolecular CcageH⋅⋅⋅O interaction, the dual‐emission intensity ratios were changed. Finally, it was demonstrated that the overall photoluminescence spectra can be estimated using the binding energy of intramolecular interactions.
PROTOCOL: Child and adolescent mental health and psychosocial support interventions: An evidence and gap map of low‐ and middle‐income countries
Authors: Sharma Manasi , Perera Camila , Ipince Alessandra , Bakrania Shivit , Shokraneh Farhad , Idele Priscilla , Anthony David , Banati Prerna 
Published: February 2022

AbstractThis is the protocol for a Campbell evidence and gap map. The objective of this evidence and gap map is to provide an overview of the existing evidence on the effectiveness of interventions aimed at promoting mental health and reducing or preventing mental health conditions among children and adolescents in low‐ and middle‐income countries.
Ligelizumab improves sleep interference and disease burden in patients with chronic spontaneous urticaria
Authors: Giménez‐Arnau Ana , Maurer Marcus , Bernstein Jonathan , Staubach Petra , Barbier Nathalie , Hua Eva , Severin Thomas , Joubert Yolandi , Janocha Reinhold , Balp Maria‐Magdalena 
Published: February 2022

AbstractBackgroundChronic spontaneous urticaria (CSU) negatively impacts patients' sleep, thereby reducing health‐related quality of life (HRQoL). Half of patients with inadequately controlled CSU report sleep interference often or every night, which can lead to depression, anxiety, social, and work‐related problems.MethodsThis randomized, double‐blind, placebo‐controlled Phase 2b core study (NCT02477332) included adult patients ≥18 years with moderate to severe CSU inadequately controlled with H1‐antihistamines. The current analysis includes patients randomized to receive ligelizumab 72 or 240 mg, omalizumab 300 mg or placebo every 4 weeks (q4w) for five injections over 20 weeks with treatment‐free follow‐up for 24 weeks. Patients could enter the open‐label extension study (NCT02649218) from Week 32 onwards if their weekly urticaria activity score was ≥12, which included an open‐label treatment (52 weeks of ligelizumab 240 mg q4w) and a 48‐week post‐treatment follow‐up. Weekly Sleep Interference Scores (SIS7, range 0 [no interference]–21 [substantial interference]), Weekly Activity Interference Score (AIS7), Dermatology Life Quality Index (DLQI) scores, and Overall Work Impairment were assessed.ResultsMean baseline SIS7 scores were balanced between the treatment arms for ligelizumab 72 mg (n = 84) and 240 mg (n = 85), omalizumab 300 mg (n = 85), and placebo (n = 43). By Week 12, patients experienced large improvements in sleep interference, with least square mean (standard error) changes from baseline (CFB) in SIS7 of −7.84 (0.58), −7.55 (0.61), −6.98 (0.60), and −5.85 (0.81), respectively. By Week 12, CFB in AIS7 were −8.25 (0.57), −8.25 (0.59), −7.30 (0.60), and −5.62 (0.79), DLQI scores were −9.79 (0.77), −9.93 (0.81), −8.35 (0.79), and −6.99 (1.11), and Overall Work Impairment scores were −28.96 (3.73), −30.76 (3.71), −25.74 (3.91), and −20.13 (5.10) for ligelizumab 72 and 240 mg, omalizumab 300 mg and placebo, respectively. Improvements in each patient‐reported outcome were sustained with ligelizumab 240 mg treatment during the extension study.ConclusionsLigelizumab showed effective and sustained responses in managing sleep interference in patients with CSU, and numerically higher responses than with omalizumab and placebo. Treating the symptoms of CSU with ligelizumab improved disease burden, HRQoL, and markedly improved sleep quality.
Can Water Act as a Nucleophile in CO Oxidation Catalysed by Mo/Cu CO‐Dehydrogenase? Answers from Theory
Authors: Rovaletti Anna , Moro Giorgio , Cosentino Ugo , Ryde Ulf , Greco Claudio 
Published: February 2022

AbstractThe aerobic CO dehydrogenase from Oligotropha carboxidovorans is an environmentally crucial bacterial enzyme for maintenance of subtoxic concentration of CO in the lower atmosphere, as it allows for the oxidation of CO to CO2 which takes place at its Mo−Cu heterobimetallic active site. Despite extensive experimental and theoretical efforts, significant uncertainties still concern the reaction mechanism for the CO oxidation. In this work, we used the hybrid quantum mechanical/molecular mechanical approach to evaluate whether a water molecule present in the active site might act as a nucleophile upon formation of the new C−O bond, a hypothesis recently suggested in the literature. Our study shows that activation of H2O can be favoured by the presence of the Mo=Oeq group. However, overall our results suggest that mechanisms other than the nucleophilic attack by Mo=Oeq to the activated carbon of the CO substrate are not likely to constitute reactive channels for the oxidation of CO by the enzyme.
Stability response of alpine meadow communities to temperature and precipitation changes on the Northern Tibetan Plateau
Authors: Wang Chunyu , Wang Junbang , Zhang Fawei , Yang Yongsheng , Luo Fanglin , Li Yingnian , Li Jiexia 
Published: February 2022

AbstractBiomass temporal stability plays a key role in maintaining sustainable ecosystem functions and services of grasslands, and climate change has exerted a profound impact on plant biomass. However, it remains unclear how the community biomass stability in alpine meadows responds to changes in some climate factors (e.g., temperature and precipitation). Long‐term field aboveground biomass monitoring was conducted in four alpine meadows (Haiyan [HY], Henan [HN], Gande [GD], and Qumalai [QML]) on the Qinghai‐Tibet Plateau. We found that climate factors and ecological factors together affected the community biomass stability and only the stability of HY had a significant decrease over the study period. The community biomass stability at each site was positively correlated with both the stability of the dominant functional group and functional groups asynchrony. The effect of dominant functional groups on community stability decreased with the increase of the effect of functional groups asynchrony on community stability and there may be a ‘trade‐off’ relationship between the effects of these two factors on community stability. Climatic factors directly or indirectly affect community biomass stability by influencing the stability of the dominant functional group or functional groups asynchrony. Air temperature and precipitation indirectly affected the community stability of HY and HN, but air temperature in the growing season and nongrowing season had direct negative and direct positive effects on the community stability of GD and QML, respectively. The underlying mechanisms varied between community composition and local climate conditions. Our findings highlighted the role of dominant functional group and functional groups asynchrony in maintaining community biomass stability in alpine meadows and we highlighted the importance of the environmental context when exploring the stability influence mechanism. Studies of community stability in alpine meadows along with different precipitation and temperature gradients are needed to improve our comprehensive understanding of the mechanisms controlling alpine meadow stability.
One‐year results following PASCAL‐based or MitraClip‐based mitral valve transcatheter edge‐to‐edge repair
Authors: Geis Nicolas A. , Schlegel Philipp , Heckmann Markus B. , Katus Hugo A. , Frey Norbert , Crespo López Patricia , Raake Philip W.J. 
Published: February 2022

AbstractAimsMitral valve transcatheter edge‐to‐edge repair (TEER) has been established as a suitable alternative to mitral valve surgery in patients with severe mitral regurgitation (MR) and high surgical risk. The PASCAL system represents a novel device, potentially augmenting the toolkit for TEER. The aim of this study was to assess and compare short and 1 year safety and efficacy of the PASCAL and MitraClip systems for TEER.Methods and resultsProcedural, short, and 1 year outcomes of a 1:2 propensity‐matched cohort including 41 PASCAL and 82 MitraClip cases were investigated. Matching was based on clinical, laboratory, echocardiographic, and functional characteristics. The primary endpoints assessed were procedural success [as defined by the Mitral Valve Academy Research Consortium (MVARC)], residual MR, functional class, and a composite endpoint comprising death, heart failure hospitalization, and mitral valve re‐intervention. We found for the PASCAL and the matched MitraClip cohort no significant differences in MVARC defined technical (90.2% vs. 95.1%, P = 0.44), device (90.2% vs. 89.0%, P = 1.0), or procedural (87.8% vs. 80.5%, P = 0.45) success rates. Accordingly, the overall MR reduction and improvement in New York Heart Association (NYHA) class were comparable (1 year follow‐up: MR ≤ 2 95% vs. 93.6%, P = 1.0; NYHA ≤ 2 57.1% vs. 66.7%, P = 0.59). The composite outcome revealed no statistically significant difference between both devices (1 year follow‐up: 31.7% vs. 37.8%, P = 0.55). Interestingly, we found at both short and 1 year follow‐up a significantly higher rate of patients with none or trace MR in the PASCAL‐treated cohort (short follow‐up: 17.9% vs. 0%, P = 0.0081; 1 year follow‐up: 25% vs. 0%, P = 0.0016). Conversely, the rate of aborted device implantations due to an elevated transmitral gradient was higher in PASCAL interventions (9.8% vs. 1.2%, P = 0.04).ConclusionsTranscatheter edge‐to‐edge repair using the PASCAL or MitraClip device results in favourable and comparable outcomes regarding safety, efficacy, and clinical improvement after 1 year.
Systematic construction and external validation of an immune‐related prognostic model for nasopharyngeal carcinoma
Authors: Lin Weiqun , Cao Di , Dong Annan , Liang Shaobo , Zhao Yongyi , Liu Cuibing , Yan Yinghua , Luo Xiaoliu , Liu Lizhi , Zeng Xinchen , Ou Qiaowen 
Published: February 2022

AbstractBackgroundWe attempted to identify the most reliable immune‐related index for predicting nasopharyngeal carcinoma (NPC) prognosis and to reveal its precise and integrated relationship with NPC progression.MethodOne thousand seven hundred and six patients with newly diagnosed NPC (1320 from the primary cohort and 386 from the validated cohort) from January 2010 to March 2014 were enrolled. Clinical features and 12 immune‐related variables were analyzed.ResultsA high absolute lymphocyte count (ALC; >3.2 × 109/L) correlated with a poor prognosis of patients with NPC. Significant OS differences were discovered between patients with high ALC and no ALC elevation (p < 0.05, in primary cohort), showing similar prognostic risk to patients with advanced NPC (p > 0.05, in validated cohort). ALC improved the predictive performance of the basic tumor‐node‐metastasis prognostic model (p = 0.025), which was reliably validated in the external independent cohort.ConclusionHigh ALC is a surrogate marker for improved prognostic risk stratification in NPC.
Prognostic value of hypothyroidism in patients undergoing intensity‐modulated radiation therapy for nasopharyngeal carcinoma
Authors: Weng Jing‐Jin , Wei Jia‐Zhang , Li Min , Ning Le‐Ping , Liu Fei , Wei Yun‐Zhong , Xiong Wei‐Ming , Zhang Ben‐Jian , Lu Jin‐Long , Jiang He , Lu Qiu‐Tian , Qu Shen‐Hong 
Published: February 2022

AbstractBackgroundThe purpose of this study was to investigate the effect of hypothyroidism and thyroxine replacement therapy on the prognosis of nasopharyngeal carcinoma (NPC) patients.MethodsThe clinical data of 284 NPC patients, who received intensity‐modulated radiation therapy (IMRT) between January 2011 and December 2016, were retrospectively analyzed.ResultsHypothyroidism occurred in 38% of patients. Patients with hypothyroidism had significantly better disease‐free survival (DFS) (p = 0.002) and relapse‐free survival (RFS) (p = 0.008). Multivariate analysis showed that hypothyroidism was a positive independent prognostic factor (DFS and RFS). Among the patients with hypothyroidism, thyroxine replacement therapy did not yield inferior survival (DFS, RFS, all p > 0.05).ConclusionsThe NPC patients with complete response are at risk of hypothyroidism, which is attributable to escalating dose. These patients experienced clinical hypothyroidism could be adequately treated with thyroid hormone replacement. Further investigation of the underlying biological mechanism and potential therapeutic implications are required.
Incorporating an urban canopy model with artificial water dissipation into weather research and forecasting: A case study for Beijing
Authors: Luo Zhuoran , Liu Jiahong , Zhang Yongxiang , Zhou Jinjun , Shao Weiwei , Yu Yingdong , Jia Ruitao 
Published: February 2022

AbstractUrban artificial water dissipation is a concomitant process of human water use in built‐up areas that can absorb heat through evapotranspiration, reduce air temperature, transfer surface water to the atmosphere, and participate in the urban water cycle. In the context of increased urbanization, the impact of artificial water dissipation on urban climates cannot be ignored. In this study, calculation models for artificial water dissipation from different underlying surface types (buildings, hardened ground, soil, and vegetation) were introduced into an urban canopy model and coupled with the weather research and forecasting (WRF) model for mesoscale weather simulations of the Beijing area. Observational datasets of temperature and humidity from automatic weather stations in Beijing were used for validation. Results showed that the coupled model could reproduce the temperature and humidity of urban weather stations in Beijing more accurately compared to simulations that did not employ an urban canopy model or that adopted a traditional urban canopy model. In the Beijing urban area, the latent heat flux of NON, urban canopy model, and artificial water dissipation into the UCM are approximately 0, 35, and 65 W/m2, respectively, and the anthropogenic latent heat is about 30 W/m2. Incorporating urban artificial water dissipation into the urban canopy model reduced the urban air temperature by 0.2°C and increased the specific humidity by 0.6 g/kg, alleviating urban heat island effects and increasing humidity. These findings indicate that artificial urban water dissipation plays an important role in urban weather and climate that should be considered by urban canopy models. In the future, this model can be coupled into WRF for more accurate mesoscale weather simulations.
The potential impact of marine discharges from Fukushima 10 years after the accident
Authors: Vives i Batlle Jordi 
Published: February 2022

Abstract
A previous commentary written on the fifth anniversary of the Fukushima accident described the potential impact of radioactive wastewater on marine organisms, highlighting that the environmental consequences on the marine environment were consequently not as important as feared at the time. In the present article, a new development is considered, namely, the decision to carry out a release of over 106 m3 of Advanced Liquid Processing System-treated wastewater contaminated by radionuclides from the ill-fated Fukushima Daiichi plant into the Pacific Ocean. Although information on the nature of these releases is still rather limited, it is possible to perform a preliminary screening assessment of the potential radiation doses to people and the environment, and this indicates that the radiological impact is very low. Data gaps and the assessment limitations encountered are highlighted, providing direction for future investigations. Integr Environ Assess Manag 2022;18:1530–1538. © 2021 SETAC
KEY POINTS
A preliminary assessment is presented of the potential radiation doses to people and the environment arising from future releases of Fukushima Daiichi contaminated wastewater into the Pacific Ocean. The calculated dose rates to marine fauna and flora for the radionuclides considered are very low and, on that basis, the environment is not at risk. The radiological significance of the discharges to people is negligible compared with the annual natural exposure in Japan, especially considering the conservative nature of our assessment. Independent scientific studies are recommended to investigate the fate and transport of the relevant radionuclides in the environmental and biological ocean compartments.