bluuebunny/crossref_metadata_2025_split huggingface dataset:
First Order Methods for Geometric Optimization of Crystals: Experimental Analysis
Authors: Tsili Antonia , Dyer Matthew S. , Gusev Vladimir V. , Krysta Piotr , Savani Rahul 
Published: June 2024

AbstractThe geometric optimization of crystal structures is a procedure widely used in computational chemistry that changes the geometrical placement of the particles inside a structure. It is called structural relaxation and constitutes a local minimization problem with a non‐convex objective function whose domain complexity increases according to the number of particles involved. This work studies the performance of the two most popular gradient methods in structural relaxation, Steepest Descent and Conjugate Gradient. Although frequently employed, there is a lack of their study in this context from an algorithmic point of view. The algorithms are initially benchmarked on the basis of a constant step size. Three concepts for designing dynamic step size rules are then examined in detail and analyzed. Results show that there is a trade‐off between convergence rate and the possibility of an experiment to succeed. In order to address this, a function is proposed as a formal means for assigning utility to each method based on preference. The function is built according to a recently introduced model of preference indication concerning algorithms with deadline and their run time. It introduces the quantification of the optimization algorithms' performance according to convergence speed and success rate, thus enabling the appointment of a specific algorithmic recipe as the best choice for balanced preferences.
The (In)Stability of Heterostructures During the Oxygen Evolution Reaction
Authors: Mondal Indranil , Hausmann J. Niklas , Mebs Stefan , Kalra Shweta , Vijaykumar Gonela , Laun Konstantin , Zebger Ingo , Selve Sören , Dau Holger , Driess Matthias , Menezes Prashanth W 
Published: June 2024

AbstractThe urgent need for efficient oxygen evolution reaction (OER) catalysts has led to the development and publication of many heterostructured catalysts. The application of such catalysts with multiple phases tremendously increases the material design dimensions, and numerous interface‐related effects can tune the OER performance. In this regard, multiple of these heterostructured electrodes show remarkable OER activities. However, it is not clear if these carefully designed interfaces remain under prolonged OER conditions. Herein, a molecular approach is used to synthesize four different nickel‐iron phosphide (heterostructured) materials and deposit them on fluorine‐doped tin oxide and nickel foam electrodes. The OER performance of the eight electrodes and the reconstruction of the four materials is investigated by in‐situ spectroscopy after one day of operation, enabled by a freeze‐quench approach. The most active electrode is also applied under industrial OER conditions and for the value‐added oxidation of alcohols to ketones. Before catalysis, this electrode comprises crystalline 4 nm nickel phosphide particles on an amorphous iron phosphide matrix. However, after 24 h, a homogenous nickel‐iron oxyhydroxide phase has formed. This work questions to which extent the design of heterostructures is a suitable strategy for non‐noble metal OER catalysis.
Using passive acoustic monitoring to assess the overlap between endemic endangered Hector's dolphin (Cephalorhynchus hectori hectori) and mussel farms in the Banks Peninsula Marine Mammal Sanctuary, New Zealand
Authors: Valdés Hernández María Jesús , Dawson Stephen , Pavanato Heloise , Leunissen Eva , Rayment William 
Published: June 2024

Abstract

Aquaculture has maintained a sustained growth trend over the last 50 years, worldwide and in Aotearoa New Zealand.
This industry is known to have environmental consequences, such as impacts on benthos, water column and higher trophic levels. Some of these impacts have been thoroughly studied, while others, such as the effects on cetaceans, are not well understood.
This study used passive acoustic monitoring (PAM) to assess, for the first time, the overlap between kūtai—New Zealand greenlipped mussel (Perna canaliculus)—farms and habitat use by endemic endangered Hector's dolphins (Cephalorhynchus hectori hectori) within the Banks Peninsula Marine Mammal Sanctuary.
T‐PODs were deployed in six bays, three with mussel farms and three without, between 2018 and 2019. Occurrence of dolphins, expressed as ‘dolphin positive minutes per day’ (DPM/day), was modelled using generalized linear mixed models.
Results showed a strong interaction between farm (presence/absence) and season (summer/winter), with fewer acoustic detections of dolphins in winter if farms were present. Furthermore, in bays with mussel farms, there were significantly more click train detections on the opposite side of the bay, compared to the side by the mussel farm.
Considering that results from this study suggest potential displacement of the dolphins due to the mussel farms, the recommendation is a precautionary approach. Further expansion of aquaculture in Hector's dolphin habitat should be done carefully, taking into account their habitat use, and conducting intensive monitoring including a robust ‘before and after’ design prior to the establishment of new farms.
Potential Development of Porous Carbon Composites Generated from the Biomass for Energy Storage Applications
Authors: Saeed Mohsin , Shahzad Umer , Fazle Rabbee Muhammad , Manzar Rabia , Al‐Humaidi Jehan Y. , Siddique Amna , Sheikh Tahir Ali , Althomali Raed H. , Qamar Tariq , Rahman Mohammed M. 
Published: June 2024

AbstractCreating an innovative and environmentally friendly energy storage system is of vital importance due to the growing number of environmental problems and the fast exhaustion of fossil fuels. Energy storage using porous carbon composites generated from biomass has attracted a lot of attention in the research community. This is primarily due to the environmentally friendly nature, abundant availability in nature, accessibility, affordability, and long‐term viability of macro/meso/microporous carbon sourced from a variety of biological materials. Extensive information on the design and the building of an energy storage device that uses supercapacitors was a part of this research. This study examines both porous carbon electrodes (ranging from 44 to 1050 F/g) and biomasses with a large surface area (between 215 and 3532 m2/g). Supposedly, these electrodes have a capacitive retention performance of about 99.7 percent after 1000 cycles. The energy density of symmetric supercapacitors is also considered, with values between 5.1 and 138.4 Wh/kg. In this review, we look at the basic structures of biomass and how they affect porous carbon synthesis. It also discusses the effects of different structured porous carbon materials on electrochemical performance and analyzes them. In recent developments, significant steps have been made across various fields including fuel cells, carbon capture, and the utilization of biomass‐derived carbonaceous nanoparticles. Notably, our study delves into the innovative energy conversion and storage potentials inherent in these materials. This comprehensive investigation seeks to lay the foundation for forthcoming energy storage research endeavors by delineating the current advancements and anticipating potential challenges in fabricating porous carbon composites sourced from biomass.
Association between anxiety, depression, and symptom burden in patients with advanced colorectal cancer: A multicenter cross‐sectional study
Authors: Song Lili , Su Zhongge , He Yi , Pang Ying , Zhou Yuhe , Wang Yu , Lu Yongkui , Jiang Yu , Han Xinkun , Song Lihua , Wang Liping , Li Zimeng , Lv Xiaojun , Wang Yan , Yao Juntao , Liu Xiaohong , Zhou Xiaoyi , He Shuangzhi , Zhang Yening , Li Jinjiang , Wang Bingmei , Tang Lili 
Published: June 2024

AbstractObjectivesPatients with advanced colorectal cancer (CRC) have multiple concurrent physical and psychological symptoms. This study aimed to explore the relationship between anxiety, depression, and symptom burden in advanced CRC.MethodsA multicenter cross‐sectional study was conducted in 10 cancer centers from geographically and economically diverse sites in China. A total of 454 patients with advanced CRC completed the Hospital Anxiety and Depression Scale and the MD Anderson Symptom Inventory. Multiple regression analysis was applied to explore the relationship between anxiety, depression and symptom burden.ResultsAbout one‐third of the patients showed symptoms of anxiety or depression. Patients with anxiety or depression reported significantly higher symptom burden than those without (p < 0.001). Patients with anxiety or depression reported a higher proportion of moderate‐to‐severe (MS) symptom number than those without (p < 0.001). About 52% of the patients with anxiety or depression reported at least three MS symptoms. The prevalence of MS symptoms was ranging from 7.3% (shortness of breath) to 22% (disturbed sleep), and in patients with anxiety or depression was 2–10 times higher than in those without (p < 0.001). Disease stage (β = −2.55, p = 0.003), anxiety (β = 15.33, p < 0.001), and depression (β = 13.63, p < 0.001) were associated with higher symptom burden.ConclusionsAnxiety and depression in patients with advanced cancer correlated with higher symptom burden. Findings may lead oncology professionals to pay more attention to unrecognized and untreated psychological symptoms in symptom management for advanced cancer patients.
Can a nomogram predict apical prostate cancer pathology upgrade from fusion biopsy to final pathology? A multicenter study
Authors: Feng Tianrui , Liang Zhen , Xiao Yu , Pan Boju , Zhou Yi , Ma Chengquan , Zhou Zhien , Yan Weigang , Zhu Ming 
Published: June 2024

AbstractBackgroundThis study evaluates the efficacy of a nomogram for predicting the pathology upgrade of apical prostate cancer (PCa).MethodsA total of 754 eligible patients were diagnosed with apical PCa through combined systematic and magnetic resonance imaging (MRI)‐targeted prostate biopsy followed by radical prostatectomy (RP) were retrospectively identified from two hospitals (training: 754, internal validation: 182, internal–external validation: 148). A nomogram for the identification of apical tumors in high‐risk pathology upgrades through comparing the results of biopsy and RP was established incorporating statistically significant risk factors based on univariable and multivariable logistic regression. The nomogram's performance was assessed via the receiver operating characteristic (ROC) curve, calibration plots, and decision curve analysis (DCA).ResultsUnivariable and multivariable analysis identified age, targeted biopsy, number of targeted cores, TNM stage, and the prostate imaging‐reporting and data system score as significant predictors of apical tumor pathological progression. Our nomogram, based on these variables, demonstrated ROC curves for pathology upgrade with values of 0.883 (95% CI, 0.847–0.929), 0.865 (95% CI, 0.790–0.945), and 0.840 (95% CI, 0.742–0.904) for the training, internal validation and internal–external validation cohorts respectively. Calibration curves showed good consistency between the predicted and actual outcomes. The validation groups also showed great generalizability with the calibration curves. DCA results also demonstrated excellent performance for our nomogram with positive benefit across a threshold probability range of 0–0.9 for the training and internal validation group, and 0–0.6 for the internal–external validation group.ConclusionThe nomogram, integrating clinical, radiological, and pathological data, effectively predicts the risk of pathology upgrade in apical PCa tumors. It holds significant potential to guide clinicians in optimizing the surgical management of these patients.
Beta vulgaris L. var cicla Decreases Liver Injury Induced by Antiarrhytmic Agent, Amiodarone
Authors: Turkyilmaz Ismet Burcu , Sancar Serap , Bolkent Sehnaz , Yanardag Refiye 
Published: June 2024

AbstractAmiodarone (AMD) is an effective antiarrhythmic drug, but its long‐term usage strongly forms liver toxicity due to its accumulation tendency. The chard (Beta vulgaris L. var. cicla) is a unique plant which has a blood sugar‐lowering effect and powerful antioxidant activity. The aim of the current study was to investigate the possible protective effects of chard on AMD‐induced liver injury. Male Sprague‐Dawley rats were divided into four groups. Control group, aqueous chard extract given group 500 mg/kg/day for one week, AMD given group 100 mg/kg/day for one week, AMD+Chard given group (at the same doses and times). They were sacrificed on the 8th day. The blood and liver samples were taken. The serum and liver biochemical parameters were found to be changed in AMD treated group. Chard administration reversed these parameters in serum and liver. In histological experiments, necrotic areas, mononuclear cell infiltration, the endothelial rupture in central vein, sinusoidal dilatation, hyperemia, dark eosinophilic cells and picnotic nucleus were observed in liver tissues of AMD treated group. Chard treatment reduced liver tissue damage. Considering results, we can suggest that chard prevented AMD induced liver injury biochemically and histologically.
Chemical Composition and Phytotoxic and Antibiofilm Activity of the Essential Oils of Two Moroccan Retama Species
Authors: Benrazzouk K. , Ouhaddou S. , Nazzaro M. , Fratianni F. , Bekkouche K. , De Tommasi N. , Markouk M. , Larhsini M. , Caputo L. , De Feo V. , Polito F. 
Published: June 2024

AbstractThis study reports chemical composition, phytotoxic and antibiofilm activities of essential oils (EOs) of R. dasycarpa and R. sphaerocarpa from Morocco. EOs were analyzed by GC/MS and their phytotoxicities were evaluated against germination and seedling growth of Lolium multiflorum, Sinapis alba and Raphanus sativus. The antimicrobial and anti‐biofilm activities were studied against Gram‐negative (Pseudomonas aeruginosa, Escherichia coli and Acinetobacter baumannii) and Gram‐positive bacteria (Staphylococcus aureus and Listeria monocytogenes). Both EOs were abundant in oxygenated monoterpenes (40.01% and 23.57 %, respectively). Carvacrol is the predominant component in R. dasycarpa EO (17.80 %), and it also represents an appreciable amount in R. sphaerocarpa (8.96 %). R. sphaerocarpa showed total inhibition at high doses against all seeds. S. alba seeds were the most sensitive to all EOs. Minimum inhibitory concentration (MIC) values indicated significant inhibition for R. sphaerocarpa, between 24 and 30 μg/mL, with a remarkable antibacterial potential and biofilm formation inhibition. R. sphaerocarpa EO showed significant biofilm inhibition with variable efficacy depending on the strain and concentration, except for S. aureus. R. dasycarpa exhibited activity against all bacterial strains and effect on metabolism with activity also on mature biofilms. Results suggest that Retama EOs could have potential applications in the fields of food and health.
Quadruple (1440 degrees) intestinal volvulus
Authors: Kakisako Jun , Otsuki Takuya , Asakura Takeshi , Sasaki Daisuke , Ie Kenya , Ishizuka Kosuke 
Published: June 2024

Key Clinical MessageA whirl sign on contrast‐enhanced abdominal CT scan is indicative of intestine twisted around the mesenteric vessels, and is observed in cases of strangulated obstruction, signaling compromised intestinal circulation. In cases of intestinal volvulus, surgery is necessary to untwist the affected bowel, and resection is necessary if necrosis is present.AbstractA 31‐year‐old Japanese man presented with acute lower abdominal pain and vomiting. Contrast‐enhanced abdominal computed tomography (CT) revealed a 1440‐degree clockwise torsion of superior mesenteric artery and a whirl sign. Intestinal volvulus in adulthood with a background of malrotation is extremely rare. Contrast‐enhanced CT is effective for diagnosis.
Chronic myelomonocytic leukemia primarily presenting as life‐threatening pericardial effusion, Eldoret, Kenya: A case report
Authors: Wauye Victor M. , Njiru Evangeline , Amadi Angela K. , Hagembe Mildred N. , Kigen Gabriel 
Published: June 2024

Key Clinical MessageChronic myelomonocytic leukemia, a rare case of hematological malignancy mainly affects the elderly and may present with life threatening pericardial effusion as an initial manifestation. High index of suspicion is hence key for early management.AbstractWe present a case of an 81‐year‐old African male who presented with progressive cough, respiratory distress and bilateral lower limb swelling, and was diagnosed with life‐threatening pericardial effusion resulting from chronic myelomonocytic leukemia following complete blood count, peripheral blood film, bone marrow aspirate with trephine biopsy, and flow cytometry studies.
Recent Advances in Catalytic Desymmetrization for the Synthesis of Axially Chiral Biaryls
Authors: Moon Junsoo , Kim Sangji , Lee Sujin , Cho Hyun‐A , Kim Ahreum , Ham Min Kyung , Kim Seung Hyun , Jung Jaeyoung , Kwon Yongseok 
Published: June 2024

AbstractAtropisomeric compounds have been discovered in pharmaceuticals and materials science, and their enantioselective syntheses have gained tremendous attention. Among strategies for catalytic atroposelective synthesis, desymmetrization provides robust and straightforward approaches to axially chiral biaryls. Due to the relative ease of substrate design compared to other atroposelective strategies, desymmetrization has emerged as a pivotal stage for converting fascinating chemistry into its atroposelective counterpart, despite challenges such as the formation of achiral products by subsequent catalytic reactions and the long distance between the reaction site and the stereogenic axis. This review offers a comprehensive overview of recent advancements in atroposelective desymmetrization using chiral organo‐ and metal catalysts, addressing challenges and solutions, and aims to provide insights into future developments in this field.
Design, Synthesis and Preliminary Bioactivity Evaluation of N‐Acetylcysteine Derivatives as Antioxidative and Anti‐Inflammatory Agents
Authors: Li Genjv , Li Muhan , Deng Qi , Yan Chongzheng , Lv Huaiyou , Zhao Guozhi , Li Yuhan , Feng Yafei , Sun Fengqin , Fu Yaqing , Li Yizhe , Zhao Zhongxi 
Published: June 2024

AbstractN‐acetylcysteine (NAC) is a commonly used mucolytic agent and antidote for acetaminophen overdose. For pulmonary diseases, NAC exhibits antioxidative properties, regulates cytokine production, reduces apoptosis of lung epithelial cells, and facilitates the resolution of inflammation. However, the efficacy of NAC in clinical trials targeting different pathological conditions is constrained by its short half‐life and low bioavailability. In the present study, a series of NAC derivatives were designed and synthesized to further enhance its pharmacological activity. Structure‐activity relationship (SAR) studies were conducted to optimize the activating groups. In vitro evaluations revealed that compounds 4 r, 4 t, 4 w, and 4 x exhibited superior antioxidative and anti‐inflammatory activities compared to the positive controls of NAC and fudosteine. The ADME prediction analysis indicated that these compounds exhibited a favorable pharmacological profile. In‐vivo experiments with compound 4 r demonstrated that the high‐dose group (80 mg/kg) exhibited improved therapeutic effects in reversing the HPY level in mice with pulmonary fibrosis compared to the NAC group (500 mg/kg), further proving its superior oral bioavailability and therapeutic effect compared to NAC.
Synthesis, Characterization, In Vitro Anticancer Evaluation, ADMET Properties, and Molecular Docking of Novel 5‐Sulfanyl Substituted (Thiazol‐4‐Yl)‐Phosphonium Salts
Authors: Semenyuta Ivan , Golovchenko Oleksandr , Bahrieieva Oksana , Vydzhak Roman , Zhirnov Victor , Brovarets Volodymyr 
Published: June 2024

AbstractSeven TPP+ new 5‐sulfanyl substituted (thiazol‐4‐yl) phosphonium salts functionalized with different substituents were designed, synthesized, and studied against the NCI‐60 human cancer cell lines. Compounds 1–4 show the total average parameters GI50=0.7–2.7 μM, TGI=7.0–14.6 μM, and LC50=25.2–41.8 μM, and compounds 5–7 show GI50=0.3–0.5 μM, TGI=1.3–3.1 μM, and LC50=3.6–4.0 μM. The most active compound 7 demonstrated the best anticancer results against leukemia (K‐562, GI50=0.141 μM; RPMI‐8226, GI50=0.143 μM), ovarian cancer (NCI/ADR‐RES, GI50=0.142 μM), breast cancer (HS578T, GI50=0.175 μM; MDA‐MB‐468, GI50=0.101 μM), melanoma (SK‐MEL‐5, GI50=0.155 μM), and colon cancer (COLO 205, GI50=0.163 μM). All compounds showed low cytotoxicity against the leukemia subpanel (LC50>100 μM). The SAR analysis reveals the critical role of the substitutes at the thiazole C2 and C5 positions. Adding the phenyl, p‐tolyl, or 4‐chlorophenyl group to the C2 position in compounds 5–7 increases anticancer effectiveness. According to the NCI COMPARE analysis, compounds 2–3 showed a very high (r=0.92, 0.81) correlation with morpholino‐doxorubicin. Molecular docking‐analyzing the antitumor mechanism of compounds 1–4 action demonstrated that the DNA chain is a probable biotarget. The ADMET analysis acknowledges the favorable prognosis using compounds as potential anticancer agents.
Interface Engineering Induced Multi‐Scale Self‐Assembly NiFe‐LDH Heterostructures for High‐Performance Water Electrolysis
Authors: Han Chun , Yuan Yuan , Chen Gong , Ye Zheng , Guo Zehua , Zhao Yunhe 
Published: June 2024

AbstractConfronted with the pressing issue of energy scarcity, the development of an economical and potent bifunctional catalyst is of paramount importance. We adopt an interface engineering strategy to modify the surface of NiFe‐LDH nanoplates with O2 plasma treatment. This process enhances the local electric field of NiFe‐LDH, resulting in the formation of a self‐assembled polycrystalline nanowire array on the nanoplate surface. After O2 plasma treatment for 30 min, the NiFe‐LDH‐P30 not only formed a heterostructure with rough surface, but also regulated the exposure of crystal surfaces. Due to the strong interface coupling between the self‐assembled 3D nanoflowers, 2D nanoplates and 1D nanowires, the NiFe‐LDH‐P30 exhibits an excellent structural stability. Moreover, it demonstrated exceptional HER and OER activities in alkaline condition, achieving a low overpotentials of 154 mV and 242 mV at 10 mA cm−2, respectively. Furthermore, NiFe‐LDH‐P30 as the dual‐electrode material for the cathode and anode in the process of water splitting results in a low voltage of 1.63 V at a current density of 10 mA cm−2. Through the strategic application of interface engineering, this work has pioneered a novel approach to the creation of transition metal‐based electrocatalysts, which is benefit to a range of practical energy applications.