bluuebunny/crossref_metadata_2025_split huggingface dataset:
Opportunities for fostering a positive therapeutic relationship in an Internet‐based cognitive behavioural therapy for dementia caregivers
Authors: Theurer Christina , Wilz Gabriele 
Published: November 2022

AbstractObjectiveResearch has shown that therapists can develop a positive therapeutic relationship in the Internet setting and that the therapeutic relationship plays a role in treatment outcome. However, little is known about how therapists foster a positive therapeutic relationship in the Internet setting. Therefore, the current study assesses the extent to which therapists apply techniques that are recommended in the face‐to‐face setting when communicating with participants of an Internet‐based cognitive behavioural therapy (iCBT) intervention.MethodQualitative content analysis was conducted to analyse therapists' messages sent to clients during the course of an asynchronous, text‐based iCBT intervention for caregivers of people with dementia. A total of 216 written messages from four therapists to 27 participants were analysed. Based on the motivational attunement framework of therapist behaviour, a deductive coding system was developed, and the intercoder reliability was satisfactory.ResultsThrough qualitative content analysis, a variety of techniques were found in the therapeutic messages: 12 main categories and six subcategories of therapeutic techniques that satisfy the four basic needs according to Grawe were identified. Therapists most frequently addressed the need for attachment (41%), followed by orientation and control (28%), self‐esteem (24%) and pleasure (7%).ConclusionsThe results indicated that online therapists implemented many of the techniques that are recommended and applied in the face‐to‐face setting to foster a positive therapeutic relationship. Results can be used to develop training for online therapists and manuals for Internet interventions.
A Chimeric Peptide Inhibits Red Blood Cell Invasion by Plasmodium falciparum with Hundredfold Increased Efficacy**
Authors: Mannuthodikayil Jamsad , Sinha Suman , Singh Sameer , Biswas Anamika , Ali Irshad , Mashurabad Purna Chandra , Tabassum Wahida , Vydyam Pratap , Bhattacharyya Mrinal Kanti , Mandal Kalyaneswar 
Published: November 2022

AbstractInhibiting the formation of a tight junction between two malaria parasite proteins, apical membrane antigen 1 and rhoptry neck protein 2, crucial for red blood cell invasion, prevents progression of the disease. In this work, we have used a unique approach to design a chimeric peptide, prepared by fusion of the best features of two peptide inhibitors, that has displayed parasite growth inhibition ex vivo with nanomolar IC50, which is 100 times better than any of its parent peptides. Furthermore, to gain structural insights, we computationally modelled the hybrid peptide on its receptor.
Targeting BET proteins inhibited the growth of non‐small cell lung carcinoma through downregulation of Met expression
Authors: Yuan Ting , Ni Ping , Zhang Zuhao , Wu Dandan , Sun Geng , Zhang Haijun , Chen Baoan , Wang Xuerong , Cheng Zhixiang 
Published: November 2022

AbstractHepatocyte growth factor receptor (HGFR or Met) upregulation has been proven to play important roles in non‐small cell lung carcinoma (NSCLC). Interestingly, chemoresistance against epidermal growth factor receptor (EGFR) inhibitors including erlotinib and gefitinib was also related to Met. Targeting bromodomain and extra terminal domain (BET) proteins, especially BRD4, has shown inhibitory effects on lung cancer, but the mechanism is unclear. Herein, we found that JQ1 (BET inhibitor) suppressed NSCLC cell growth, reduced the Met expression, and contributed to inactivation of PI3K/Akt and MAPK/ERK pathways. Moreover, another BET protein inhibitor I‐BET151, or BRD4 depletion, also inhibited NSCLC cell growth and downregulated Met. JQ1 inhibited HGF‐induced cell growth and Met/PI3K/Akt activation, also inhibited A549 tumor growth in xenograft mouse models, in parallel with Met downregulation. Moreover, JQ1 inhibited the growth of paired erlotinib‐sensitive and resistant HCC827 cells in parallel with Met downregulation and PI3K/Akt signaling inactivation. JQ1 also exerted inhibitory influences on the growth of erlotinib‐sensitive and resistant HCC827 tumors in xenograft mouse models. These results suggested that targeting BET proteins inhibited NSCLC via downregulating Met and inactivating PI3K/AKT pathway. Our findings reveal a novel mechanism of BET proteins implicated in NSCLC progression with Met taken into consideration.
Synthesis of Isomeric Tb3+‐Phthalocyanine Double‐Decker Complexes Depending on the Difference in the Direction of Coordination Plane and Their Magnetic Properties
Authors: Yamada Yasuyuki , Nakajima Hiroaki , Kobayashi Chisa , Shuku Yoshiaki , Awaga Kunio , Akine Shigehisa , Tanaka Kentaro 
Published: November 2022

AbstractA C4h symmetrically substituted phthalocyanine, 1,8,15,22‐tertrakis(2,4‐dimethylpent‐3‐oxy)phthalocyanine (H2TdMPPc), was used to synthesize Tb3+‐phthalocyanine double‐decker complexes ([Tb(TdMPPc)2]s). Because H2TdMPPc has C4h symmetry, S,S, R,R, and meso isomers of [Tb(TdMPPc)2] were obtained depending on the difference in the direction of the coordination plane of two C4h‐type phthalocyanines with respect to a central Tb3+ ion. We investigated the physical properties of these [Tb(TdMPPc)2] isomers, including their single‐ion magnetic properties, and found that the spin‐reversal energy barrier (Ueff) of the meso isomer was apparently higher than that of the enantiomers. Detailed crystal structural analyses indicated that the meso isomer has a more symmetrical structure than do the enantiomers, thereby suggesting that the higher Ueff of the meso isomer originated from the more highly symmetrical structure.
Palladium‐Catalyzed Cyclizative Borylation of Allenyl Ketones through Carbene Boryl Migratory Insertion: Access to Densely Substituted Furyl Boronates
Authors: Wang Kang , Xu Yan , Wang Jianbo 
Published: November 2022

AbstractHerein the palladium‐catalyzed cyclizative borylation of allenyl ketones with diboron compounds is reported which involves the carbene boryl migratory insertion as the key step. This reaction features mild conditions, good functional group tolerance and broad substrate scope. Thus, it represents an efficient methodology for the assembly of diverse tri‐substituted furyl boronates. In addition, a series of transformations of the resultant multi‐substituted furyl boronates were conducted to provide various densely substituted furan derivatives in good yields, further illustrating the potential synthetic utility of this methodology.
Beschreibung von Trennoperationen mit mehrdimensionalen Partikeleigenschaftsverteilungen
Authors: Buchwald Thomas , Ditscherlein Ralf , Peuker Urs A. 
Published: November 2022

AbstractPartikelgrößenverteilungen (PGVs) sind die Grundlage für die Beschreibung von Partikelsystemen und von deren Trennprozessen. Durch moderne, insb. bildgebende Messmethoden sowie in Kombination mit stoffspezifischer Analytik können weitere geometrische und stoffliche Parameter von Partikeln erfasst werden. Viele dieser Partikeleigenschaften sind wie die Partikelgröße nicht konstant, sondern ebenfalls verteilt, so dass eine mehrdimensionale Partikeleigenschaftsverteilung vorliegt, die zur Beschreibung von Partikelprozessen genutzt werden kann. Somit ist es möglich, eine Trenngradfunktion zu definieren, die eine Trennung im mehrdimensionalen Raum quantifiziert. Die mehrdimensionalen Ansätze können einfach in ihrer Dimensionalität reduziert werden, so dass als marginale bzw. Randverteilungen die bekannten eindimensionalen Verteilungsfunktionen, bspw. eine PGV, erhalten werden.
Asymmetric Three‐Phase Surface Tension Forces in Agglomerating Particulate Systems
Authors: Endres Stefan Christian , Mädler Lutz 
Published: November 2022

AbstractIn accurate simulation of surface tension dominating systems, such as particulate systems in the nano‐ and mesoscale, the computation of interface curvature is essential. In a previous work a formulation using discrete differential geometry was demonstrated that could be used to find exact equilibrium solutions of surfaces. However, it was also shown that this formulation, as well all other tested formulations from those found in literature, fail to find accurate point‐wise estimates for curvatures for particle‐particle capillary liquid bridges. In this communication we elaborate on how total curvatures can be used for computing forces of parameterized models as well as in direct numerical simulations and demonstrate the infeasibility of using point‐wise estimates on any asymmetric discretization. Near‐exact numerical solutions are demonstrated for asymmetrically triangulated Catenoids and a minimal surface suitable for modeling liquid bridges between particles of different diameters.
Rather the Rule than the Exception: Non‐Convex Pareto Sets and their Navigation in Distillation Processes
Authors: Nowak Dimitri , Teichert Katrin , Asprion Norbert , Bortz Michael 
Published: November 2022

AbstractNovel algorithms for adaptive approximation and interactive navigation of Pareto sets are applied to various homogeneous distillation processes with recycle streams within an industrial flowsheet simulator. The adaptive approximation scheme shows that the Pareto set consists of both convex and non‐convex regions when the product purities are maximised while minimising the total heat duties. It is illustrated how such Pareto sets can be navigated interactively using a ray tracing technique. Our results suggest that the occurrence of non‐convex regions in the Pareto sets is due to recycle streams in the flowsheets and is therefore the rule rather than the exception in multi‐objective optimisation of flowsheet simulations in chemical engineering.
COSMO‐CAMPED – Solvent Design for an Extraction Distillation Considering Molecular, Process, Equipment, and Economic Optimization
Authors: Polte Lukas , Raßpe‐Lange Lukas , Latz Filip , Jupke Andreas , Leonhard Kai 
Published: November 2022

AbstractFor an extraction process to be economically feasible, selecting a suitable solvent is imperative. This work extends the computer‐aided molecular and process design (CAMPD) framework COSMO‐CAMPD for solvent design in an extraction‐distillation process by replacing a pinch‐based process model with a hybrid, rate‐based extraction‐distillation process model. The resulting CAMPD framework is able to evaluate solvent candidates by investment costs in addition to operating costs in a fully predictive manner. In a case study for purifying acetone, we show that our framework's guided exploration of a vast design space yields solvents with superior performance compared to a benchmark solvent from the literature.
Artificial neural network for the prediction of physical properties of organic compounds based on the group contribution method
Authors: Pérez‐Correa Ignacio , Giunta Pablo D. , Francesconi Javier A. , Mariño Fernando J. 
Published: November 2022

AbstractIn the development and optimization of chemical processes involving the selection of organic fluids, knowledge of the physical properties of compounds is vital. In many cases, it is complex to find experimental measurements for all substances, so it becomes necessary to have a tool to predict properties based on the characteristics of the molecule. One of the most extensively used methods in the literature is the estimation by contribution of functional groups, where properties are calculated using the constituent elements of the molecule. There are several models published in the literature, but they fail to represent a wide variety of compounds with high accuracy and simultaneously maintain a low computational complexity. The aim of this work is to develop a prediction model for eight thermodynamic properties (melting temperature, boiling temperature, critical pressure, critical temperature, critical volume, enthalpy of vaporization, enthalpy of fusion, and enthalpy of gas formation) based on the group contribution methodology by implementing a multilayer perceptron. Here, 2736 substances were used to train the neural network, whose prediction capacity was compared with other reference models available in the literature. The proposed model presents errors ranging from 1% to 5% for the different properties (except for the melting point), which improves the reference models with errors in the range of 3%–30%. Nevertheless, a difficulty in the prediction of the melting point is detected, which could represent an inherent hindrance to this methodology.
Schoenoplectus californicus as Potential Remover of Metal Elements from Mine Effluents: A Laboratory Assessment
Authors: Romero Maggy , Flores Michael , Bravo‐Thais Sebastian , Guzman Maribel 
Published: November 2022

AbstractAcid mine drainage (AMD) is one of the most significant environmental challenges facing the mining industry worldwide. For this reason, many methods for AMD treatment are developed, being wetlands a good option for metal elements removal from these mining effluents. The efficiency of Peruvian native plants such as Schoenoplectus californicus (S. californicus) to remove metal elements in effluents through artificial wetlands is studied. Batch removal tests are carried out with different effluents containing copper, zinc, lead, and iron. For iron‐metal binary effluents, copper, zinc, and lead are removed by 82%, 75%, and 88%; while in the effluent containing all metals, the removal rate is 90% and 92% for copper and lead, respectively. According to the preliminary results, it is concluded that iron interferes more in the removal of zinc and lead than in copper from binary effluents. The use of S. californicus turns out to be an efficient, attractive, and economical alternative for the treatment of effluents contaminated with copper, zinc, lead, and iron.
Using Lateral Substitution to Control Conformational Preference and Phase Behaviour of Benzanilide‐based Liquid Crystal Dimers
Authors: Strachan Grant J. , Majewska Magdalena M. , Pociecha Damian , Storey John M.D. , Imrie Corrie T. 
Published: November 2022

AbstractThe inclusion of secondary and tertiary benzanilide‐based mesogenic groups into liquid crystal dimers is reported as a means to develop new materials. Furthermore, substitution at the nitrogen atom is shown to introduce an additional synthetic ‘handle’ to modify the molecular structure of the tertiary materials. The design of these materials has proved challenging due to the strong preferences of 3° benzanilides for the E amide conformation. In this work, lateral substitution is used to modify the conformational preferences of the amide linkage and promote liquid crystallinity for a series of N‐methyl benzanilide dimers. As the proportion of the E conformer decreases, the nematic‐isotropic transition temperatures increase, and enantiotropic nematic behaviour is observed. We also report the synthesis and characterisation of the analogous 2° benzanilide‐based materials, which show nematic and twist‐bend nematic behaviour. This approach highlights the effects that seemingly small structural modifications, such as the inclusion and position of a methyl group, can have on molecular shape and hence, liquid crystalline behaviour.
Binge‐eating disorder with and without lifetime anorexia nervosa: A comparison of sociodemographic and clinical features
Authors: Pawar Pratiksha S. , Thornton Laura M. , Flatt Rachael E. , Sanzari Christina M. , Carrino Emily A. , Tregarthen Jenna P. , Argue Stuart , Bulik Cynthia M. , Watson Hunna J. 
Published: November 2022

AbstractObjectiveTo compare individuals who have experienced binge‐eating disorder (BED) and anorexia nervosa (AN) (BED AN+) to those who have experienced BED and not AN (BED AN–).MethodParticipants (N = 898) met criteria for lifetime BED and reported current binge eating. Approximately 14% had a lifetime diagnosis of AN. Analyses compared BED AN+ and BED AN– on sociodemographic variables and clinical history.ResultsThe presence of lifetime AN was associated with more severe eating disorder symptoms, including earlier onset, more frequent, more chronic, and more types of eating disorder behaviors over the lifetime, as well as a higher lifetime prevalence of bulimia nervosa (BN). Participants with lifetime AN reported being more likely to have received treatments for BED or BN, had significantly lower minimum, current, and maximum BMIs, had more severe general anxiety, and were significantly more likely to be younger and female. In the full sample, the lifetime prevalence of unhealthy weight control behaviors was high and treatment utilization was low, despite an average 15‐year history since symptom onset. Gastrointestinal disorders and comorbid anxiety, depression, and attention‐deficit/hyperactivity disorder symptoms were prevalent.DiscussionIndividuals fared poorly on a wide array of domains, yet those with lifetime AN fared considerably more poorly. All patients with BED should be screened for mental health and gastrointestinal comorbidities and offered referral and treatment options.Public SignificanceIndividuals experiencing binge‐eating disorder have severe symptomology, but those who have experienced binge‐eating disorder and anorexia nervosa fare even more poorly. Our study emphasizes that patients with binge‐eating disorder would benefit from being screened for mental health and gastrointestinal comorbidities, and clinicians should consider history of unhealthy weight control behaviors to inform treatment and relapse prevention.
Pr3Mo4B6O24(OH)3: High‐Pressure/High‐Temperature Synthesis of an Acentric Rare Earth Molybdenum Borate
Authors: Teichtmeister Tobias A. , Bayarjargal Lkhamsuren , Wurst Klaus , Heymann Gunter , Huppertz Hubert 
Published: November 2022

AbstractWe report on the synthesis of a new praseodymium molybdenum borate under high‐pressure/high‐temperature conditions. The new compound with the sum formula Pr3Mo4B6O24(OH)3 crystallizes acentrically in the monoclinic space group Cm displaying a new structure type. The structure was solved via single‐crystal structure determination. Additionally, the proposed structural model was confirmed by powder X‐ray diffraction, second harmonic generation measurement, and single‐crystal infrared and Raman spectroscopic investigation.
Insights into CO Oxidation in Cu/CeO2 Catalysts: O2 Activation at the Dual‐Interfacial Sites
Authors: Ji Weihua , Chen Xin , Li Qiang , Lin Kun , Deng Jinxia , Xing Xianran 
Published: November 2022

AbstractCu clusters supported on CeO2 have been reported as a promising and active catalyst for CO oxidation. However, the identification of interfacial interactions and active sites is still a great challenge. In this work, we demonstrated that interfacial chemistry can be understood and predicted by using a simple descriptor of adsorbate‐surface interactions that uncovers structure‐activity relationships. The catalytic activity of CeO2 supported Cu clusters for CO oxidation was studied by density functional theory. The Cu−Ce dual site mechanism enables the Cu/CeO2 catalyst to have a much lower reaction energy barrier than the Mars‐van Krevelen (M‐vK) mechanism and the Cu‐only mechanism. The reaction energy barriers of Cu/CeO2‐x with an oxygen vacancy on the CeO2 surface were 0.10, 0.37 and 0.77 eV, respectively. The excellent performance of Cu/CeO2 catalysts is related to the interfacial interaction between Cu and CeO2 and their synergistic redox behaviors, and oxygen vacancies facilitate the generation and stabilization of active Cu+ species through the interaction with Cu clusters. And we have identified the binding energy of O2* can describe the CO oxidation activity of Cu/CeO2. Our study provides insight into the nature of active sites for Cu/CeO2 catalysts and guidance for high‐performance.
Regulatory Effect and Mechanism of Oenothein B in Reducing Fat Accumulation in Caenorhabditis Elegans
Authors: Zhang Xiaoying , Liu Qiaoxing , Chen Yun , Li Wei , Feng Konglong , Xiao Jie , Cao Yong , Su Zuanxian , Wang Guang , Chen Yunjiao 
Published: November 2022

AbstractOenothein B (OEB) displays various biological activities, including immunomodulatory, antioxidant, and anticancer effects. However, the underlying mechanisms remain unclear. Therefore, in this study, the effect of OEB isolated from Eucalyptus leaves on fat deposition and its underlying mechanism are explored in Caenorhabditis elegans （C.elegans). OEB shows remarkable antioxidative capacity by reducing reactive oxygen species (ROS) and enhancing the activities of antioxidant enzymes, including superoxide dismutase (SOD) and glutathione peroxidase (GSH‐Px). Oil Red O (ORO) and Nile Red staining show that OEB significantly inhibits fat accumulation. Furthermore, the size and number of lipid droplets in transgenic DHS‐3::GFP worms decrease, and the ratios of unsaturated fatty acids in worms are increased by OEB. Furthermore, quantitative reverse transcription‐polymerase chain reaction （qRT‐PCR） analysis shows that the expression of mdt‐15, fat‐5, fat‐7, fasn‐1, pod‐2, vit‐2, and tub‐1 is remarkably changed by OEB. Fat inhibition by OEB is abolished in the tested mutants. These results suggest that the mechanism underlying the inhibitory effects of OEB on fat deposition is dependent on dietary restriction as well as fatty acid synthesis, β‐oxidation, and storage. This study provides new insights into the mechanisms underlying lipid metabolism regulation by OEB.Practical Applications: Obesity is a global health problem and a risk factor for cardiovascular disease, diabetes, and many forms of cancer. Evidence in the scientific literature shows that some polyphenols play an important role in inhibiting obesity. OEB has a surprisingly broad spectrum of biological activities, including immunomodulatory, antioxidant, and anticancer activities. In this study, the effect of OEB on fat metabolism and its related mechanisms in Caenorhabditis elegans are investigated. The findings outlined in the current study show that OEB is effective in reducing fat accumulation, enhancing the ratios of unsaturated fatty acids, and affecting fat metabolism pathways in C. elegans. This study will be helpful in elucidating the characteristics and underlying mechanisms of lipid metabolism by OEB.
Palladium‐Catalyzed Catellani Reaction with 1,1‐Bis[(pinacolato)boryl]methane as the Nucleophilic Component
Authors: Bao Zhicheng , Wu Chaoqiang , Wang Jianbo 
Published: November 2022

AbstractWe report herein the application of 1,1‐bis[(pinacolato)boryl]methane as a new type of terminating reagent to realize three‐component coupling reaction with aryl iodide and different electrophiles. A series of ortho‐disubstituted benzylboronates can be synthesized and the ortho‐substituent can be varied by using bromoacetic esters or O‐benzoyl hydroxylamine as electrophiles with slightly modified reaction conditions. The reaction shows good functional group tolerance and the obtained benzyl boronate products can be easily transformed to various synthetically useful compounds.