bluuebunny/crossref_metadata_2025_split huggingface dataset:
Effect of Electrolyte Concentration on Electrochemical Performance of Bush Like α‐Fe2O3 Nanostructures
Authors: Yasnur Sk , Saha Samik , Ray Apurba , Das Mahimaranjan , Mukherjee Ayan , Das Sachindranath 
Published: October 2021

AbstractThe nano‐sized bush‐like α‐Fe2O3 particles were synthesized using sol‐gel auto combustion route. The structural characterization of obtained α‐Fe2O3 was performed by X‐ray diffraction (XRD) method to confirm its phase and crystallinity. The Scanning Electron Microscopy (SEM) confirmed the formation of bush‐like nanostructure which was further used for the electrochemical charge storage performance testing. The electrochemical performances of the synthesized electrode material were studied by using Cyclic Voltammetry (CV) and electrochemical impedance spectroscopy (EIS) analysis in a three electrode configuration. The variation of specific capacitance values with the different molar concentration of electrolyte has been discussed. An enhancement in the specific capacitance has been observed up to 3 M KOH electrolyte solution. The maximum value of specific capacitance is 202.2 F g−1 which is obtained at a scan rate of 2 mV s−1 for 3 M aqueous KOH solution as electrolyte.
Preparation, Structure Determination, and Electrochemical Properties of 4,5‐Dialkylbenzo[1,2‐d:4,5‐d’]bis[1,2,3]triselenoles and Their Singlet and Triplet‐State Dications
Authors: Kimura Takeshi , Nakahodo Tsukasa , Suzuki Eiichi , Nakanishi Yoshiki , Misaki Yohji , Ogawa Satoshi 
Published: October 2021

Abstract4,8‐Dialkylbenzo[1,2‐d:4,5‐d’]bis[1,2,3]triselenoles [alkyl=Et, Bu, and Oc (C8H17)] were first prepared and treated with concentrated sulfuric acid‐d2 to generate benzobistriselenole dications, which were determined by NMR spectroscopy. The oxidation of dioctylbenzobistriselenole with three equivalents of single‐electron oxidizing reagent (NOSbF6) produced the corresponding dication.2SbF6−, and the salt was isolated into a stable form. The ESR spectra of the dications measured in concentrated sulfuric acid in the range of room temperature and −196 °C were observed as split peaks similar to that of solid state dication.2SbF6−. Magnetic susceptibility of the dication.2SbF6− was determined by a superconducting quantum interference device (SQUID) magnetometer, which showed the salt is diamagnetic. The optimized structures and the total energy of the singlet‐ and triplet‐state benzobistriselenole dications were calculated using the density functional theory (DFT) method at the B3LYP6‐311G**(d,p) level. The results revealed that the structures of the singlet‐ and triplet‐state dications calculated have a completely planar forms and the triplet‐state dication is slightly more stable than the singlet‐state one in acetonitrile using a polarizable continuum model (PCM).
N‐Arylation of Imidazoles: An Overview
Authors: Ananthu Sudheesh , Aneeja Thaipparambil , Anilkumar Gopinathan 
Published: October 2021

AbstractNitrogen containing heterocyclic compounds have wide range of application in pharmaceutical and biological field. Imidazole is an important heterocyclic motif used as plant growth regulator, therapeutic agent, fungicide, herbicide, etc. N‐Arylated imidazoles are compounds of particular significance owing to its excellent applications. This review summarizes of N‐arylation of imidazoles and covers literature from 2009.
Gallium Ligand Coordinated Group 15 Compounds (LGa−ECp', L=(CHNMe)2CH, E=N − Bi, Cp'=η1‐C5H5): Changeover from Electron‐Sharing to Donor‐Acceptor σ‐Interaction
Authors: Muhasina Puthan Veetil , Parameswaran Pattiyil 
Published: October 2021

AbstractWe have analyzed the electronic structure and bonding situation in monomeric compounds of gallium with group 15 elements (LGa−ECp', L=(CHNMe)2CH, E=N (1), P (2), As (3), Sb (4) and Bi (5)) at the M06/def2‐TZVPP//BP86/def2‐SVP level of theory. The compounds 1–5 have a singlet ground state with a polarized Ga−E double bond. The molecular orbital analysis indicates that the Ga−E π‐MO and the lone pair on E are susceptible to nucleophilic reactivity. The nucleophilic reactivity of Ga−E π‐MO increases, and that of lone pair on E reduces when the compound changes from 1 to 5. The EDA‐NOCV analysis indicates that the nitrogen and phosphorous form charge‐separated electron‐sharing σ‐bond with Ga. The apparent switchover between the electron‐sharing σ‐interaction and donor‐acceptor σ‐interaction occurs when the group 15 element is arsenic. On the other hand, antimony and bismuth exhibit donor‐acceptor interaction with the LGa fragment in compounds 4 and 5. The π‐bond in 1–5 is similar and is formed by the donation of the p‐type lone pair on E‐atom (pz) to the empty pz‐orbital of Ga. The bonding analysis also shows that the strength of π‐bonding is reduced on moving towards the heavier elements. A very high first and second proton affinity indicates that group 15 elements in compounds 1–5 act as double Lewis bases.
Base‐Promoted Synthetic Transformation of 4H‐Chromenes into Dihydrobenzofurans and Bispyrazolospirocyclopropanes via Intramolecular Cyclization
Authors: Medishetti Nagaraju , Ittamalla Chaitanya , Kale Ashok , Nanubolu Jagadeesh Babu , Atmakur Krishnaiah 
Published: October 2021

AbstractA novel protocol is accomplished for transformation of 2‐amino‐7,7‐dimethyl‐5‐oxo‐4‐phenyl‐5,6,7,8‐tetrahydro‐4H‐chromene‐3‐carbonitrile (1) into dihydrobenzofuran‐2,2‐dicarbonitriles (2) by reacting with N‐chlorosuccinimide in presence of base at ambient temperature. On the other hand, same reaction with6‐amino‐3‐methyl‐1,4‐diphenyl‐1,4‐dihydropyrano[2,3‐c]pyrazole‐5‐carbonitrile (3) and NCS, surprisingly lead to formation of bispyrazolospirocyclopropanes (5). Simple reaction conditions, excellent yields and high compatibility are the advantages of this protocol.
The influence of supports on Rh‐TPPTS supported ionic liquid‐phase catalysts for the hydroformylation of ethylene**
Authors: Nguyen Van Chuc , Do Van Hung , Truong Duc Duc , Riisager Anders , Fehrmann Rasmus , Le Minh Thang 
Published: October 2021

AbstractSupported ionic liquid‐phase (SILP) catalysts with Rh‐TPPTS (Rh‐tricesium 3,3’,3’’‐phosphanetriyltris(benzenesulfonate)) complexes and the ionic liquid (IL) 1‐butyl‐3‐methylimidazolium octylsulfate ([BMIm][n‐C8H17OSO3] have been prepared with the supports SiO2, MCM‐41, SBA‐15, Al2O3 and ZrO2 with IL loadings corresponding to 2.5‐70 % of the pore volume, characterized and evaluated for continuous, gas‐phase hydroformylation of ethylene. The initial pore size of the supports strongly influenced the pore distribution and the optimal IL loading of the SILP catalysts. After IL loading, pore sizes narrowed for the supports with large mesopores (SiO2, SBA‐15 and Al2O3), while the pore system altered to form secondary larger pores for the support with micropores and small mesopores (MCM‐41 and ZrO2). For hydroformylation of ethylene, the amount of IL had an important role on the catalytic activity of the SILP catalysts, and each support exhibited a different optimal IL loading to obtain the highest activity.
Electrocatalytic Glycerol Oxidation with Concurrent Hydrogen Evolution Utilizing an Efficient MoOx/Pt Catalyst
Authors: Yu Xiaowen , dos Santos Egon Campos , White Jai , Salazar‐Alvarez Germán , Pettersson Lars G. M. , Cornell Ann , Johnsson Mats 
Published: October 2021

AbstractGlycerol electrolysis affords a green and energetically favorable route for the production of value‐added chemicals at the anode and H2 production in parallel at the cathode. Here, a facile method for trapping Pt nanoparticles at oxygen vacancies of molybdenum oxide (MoOx) nanosheets, yielding a high‐performance MoOx/Pt composite electrocatalyst for both the glycerol oxidation reaction (GOR) and the hydrogen evolution reaction (HER) in alkaline electrolytes, is reported. Combined electrochemical experiments and theoretical calculations reveal the important role of MoOx nanosheets for the adsorption of glycerol molecules in GOR and the dissociation of water molecules in HER, as well as the strong electronic interaction with Pt. The MoOx/Pt composite thus significantly enhances the specific mass activity of Pt and the kinetics for both reactions. With MoOx/Pt electrodes serving as both cathode and anode, two‐electrode glycerol electrolysis is achieved at a cell voltage of 0.70 V to reach a current density of 10 mA cm−2, which is 0.90 V less than that required for water electrolysis.
Well‐Defined NHC−Ni Complexes as Catalysts: Preparation, Structures and Mechanistic Studies in Cross‐Coupling Reactions
Authors: Matsubara Kouki 
Published: October 2021

AbstractDevelopmental studies are ongoing to discover a way to utilise new N‐heterocyclic carbene (NHC)−Ni complexes as catalysts. Using a bulky NHC ligand, it is possible to synthesise an NHC/phosphine‐mixed heteroleptic Ni(II) complex, which can serve as an excellent catalyst for various cross‐coupling reactions. During the study of the reaction mechanisms using these Ni complexes, NHC−Ni(I) complexes were accidentally discovered, and it was observed that they exhibit excellent catalytic activity for cross‐coupling reactions. The possibility of the presence of NHC−Ni(I) intermediates in these catalytic reaction pathways has been experimentally demonstrated. Depending on the type of reaction, dinuclear Ni(I) and mononuclear Ni(I) complexes can function as intermediates. The results of the investigation of each reaction mechanism are summarised, and the prospects are described.
3D‐Boronic Ester Architectures: Synthesis, Host‐Guest Chemistry, Dynamic Behavior, and Supramolecular Catalysis
Authors: Iwasawa Nobuharu , Ono Kosuke 
Published: October 2021

AbstractBoronic esters are known to be formed simply by mixing boronic acids and alcohols under neutral conditions, and the equilibrium is in favor of the boronic esters when 1,2‐ or 1,3‐diols are employed as alcohols. By utilizing the dynamic nature of the boronic ester formation, our group successfully constructed unique boron‐containing 3D structures, such as ring‐shaped macrocycles, cages, and tubes, based on the boronic ester formation of various aromatic di‐, tri‐, or hexaboronic acids with an originally designed tetrol 1 containing two sets of fixed 1,2‐diol units oriented on the same face of an indacene framework. Various functions of the obtained boronates were further pursued to disclose the characteristic features of this system. This personal account describes our self‐assembled boronate system using tetrol 1 including synthesis, host‐guest chemistry, kinetic connection, characteristic dynamic behaviors, and supramolecular catalysis.
CSC‐3436 sensitizes triple negative breast cancer cells to TRAIL‐induced apoptosis through ROS‐mediated p38/CHOP/death receptor 5 signaling pathways
Authors: Huang Chun‐Chen , Cheng Yi‐Ching , Lin Ying‐Chao , Chou Chun‐Hung , Ho Chi‐Tang , Wang Hao‐Kuang , Way Tzong‐Der 
Published: October 2021

AbstractTumor necrosis factor‐related apoptosis‐induced ligand (TRAIL) shows little or no toxicity in most normal cells and preferentially induces apoptosis in a variety of malignant cells. However, patients develop resistance to TRAIL, therefore, sensitizing agents that can sensitize the tumor cells to TRAIL‐mediated apoptosis are necessary. In this study, we investigated the effect of 2‐(3‐hydroxyphenyl)‐5‐methylnaphthyridin‐4‐one (CSC‐3436), an useful flavonoid, to overcome the TRAIL‐resistant triple negative breast cancer (TNBC) cells. We found that CSC‐3436 potentiated TRAIL‐induced apoptosis in TRAIL‐resistant TNBC cells and this correlated with the upregulation of death receptors (DR)‐5 and down‐regulation of decreased decoy receptor (DcR)‐1 expression. When examined for its mechanism, we found that the decreased expression of anti‐apoptotic proteins c‐FLIPS/L, Bcl‐Xl, Bcl‐2, Survivin, and XIAP. CSC‐3436 would increase the expression of Bax and promoted the cleavage of bid. In addition, the induction of DR5 by CSC‐3436 was found to be dependent on the modulation of reactive oxygen species (ROS)/p38/C/EBP‐homologous protein (CHOP) signaling pathways. Overall, our results indicated that CSC‐3436 could potentiate the apoptotic effects of TRAIL through down‐regulation of cell survival proteins and upregulation of DR5 via the ROS‐mediated upregulation of CHOP protein.
Health care utilization of individuals with Rome IV irritable bowel syndrome in the general population
Authors: Tornkvist Navkiran T. , Aziz Imran , Whitehead William E. , Sperber Ami D. , Palsson Olafur S. , Hreinsson Jóhann Pall , Simrén Magnus , Törnblom Hans 
Published: October 2021

AbstractBackgroundIrritable bowel syndrome (IBS) is highly prevalent worldwide but mechanisms for healthcare seeking behaviours in this patient group are poorly understood.ObjectiveTo describe healthcare utilization and identify factors associated with seeking healthcare amongst IBS subjects in the general population.MethodsAn internet survey was completed by 6,300 individuals equally distributed between United States, United Kingdom and Canada. The Rome IV diagnostic questionnaire was used to identify subjects with IBS. Data on demographics, medical history, gastrointestinal (GI) and non‐GI symptoms, quality of life and health care consumption was collected.ResultsA total of 5,931 subjects were included; 274 (4.6%) IBS subjects and 5657 (95.3%) non‐IBS controls. IBS subjects reported more doctor consultations for both GI and other health problems as well as increased use of medication and rate of abdominal surgery (appendectomy excluded). Having healthcare insurance or access to free public healthcare (adjusted odds ratio (AOR) 4.49, 95% confidence interval (CI) 1.31–15.44), followed by high frequency of bloating (AOR 2.65, 95% CI 1.42–4.93) and increasing age (AOR 1.02, 95% CI 1.01–1.05) were found to be independently associated with being an IBS consulter while doctor‐diagnosed IBS subjects were more likely to be female and to report abdominal pain as their most bothersome GI symptom than other consulters with IBS.ConclusionIBS subjects have higher healthcare utilization than non‐IBS controls, medication use and abdominal surgery included. Furthermore, consulters with and without an IBS diagnosis differ in sex distribution and symptom profiles. Hence, awareness of the possibility of unnecessary medical and surgical treatment in IBS subjects and a sex‐related diagnostic bias by doctors is warranted.
Algorithm advances and applications of time‐dependent first‐principles simulations for ultrafast dynamics
Authors: Liu Wen‐Hao , Wang Zhi , Chen Zhang‐Hui , Luo Jun‐Wei , Li Shu‐Shen , Wang Lin‐Wang 
Published: October 2021

AbstractFar from equilibrium phenomenon is a central theme of contemporary material research. Such phenomenon can exhibit itself in atomic structure and dynamics, but very often it also happens as non‐equilibrium phenomenon in the electronic structure. In ab initio material simulation, density functional theory (DFT) has played an essential role in studying electronic ground state problems. For excited states, besides many‐body perturbation theory, another powerful tool is the time dependent DFT (TDDFT) method. In particular, the real‐time TDDFT (rt‐TDDFT) method can be used to simulate many non‐equilibrium phenomena directly. Here we introduce our works on some algorithm advances based on our recently rt‐TDDFT method. This method uses the plane‐wave basis set, and significantly accelerates its efficiency by increasing the time step from 0.1–1 as in traditional methods to 0.2–0.5 fs. The noncollinear magnetic moments and spin–orbit coupling have also been included in our rt‐TDDFT method. Furthermore, a Boltzmann‐TDDFT algorithm has been developed to solve the hot carrier overheating problem in Ehrenfest dynamics, and a natural orbital branching algorithm has been developed to overcome the mean‐field approximation in Ehrenfest dynamics nuclear trajectory, thus allows stochastic multiple paths in chemical reactions. Utilizing these methods, we have studied the photoinduced ultrafast demagnetization, ultrafast phase transition, energy transfer between plasmon and hot carriers, as well as the high‐energy ion implantation and low‐energy atomic diffusion in semiconductors. We believe the tools as the ones introduced here can enable us to study a wide range of phenomena which are of great interest in modern day material research.This article is categorized under:Structure and Mechanism > Computational Materials ScienceElectronic Structure Theory > Ab Initio Electronic Structure MethodsElectronic Structure Theory > Density Functional Theory
Symmetry enhancements in 7d heterotic strings
Authors: Fraiman Bernardo , Parra De Freitas Héctor 
Published: October 2021

Abstract
We use a moduli space exploration algorithm to produce a complete list of maximally enhanced gauge groups that are realized in the heterotic string in 7d, encompassing the usual Narain component, and five other components with rank reduction realized via nontrivial holonomy triples. Using lattice embedding techniques we find an explicit match with the mechanism of singularity freezing in M-theory on K3. The complete global data for each gauge group is explicitly given.
Higher spin wormholes from modular bootstrap
Authors: Das Diptarka , Datta Shouvik 
Published: October 2021

Abstract
We investigate the connection between spacetime wormholes and ensemble averaging in the context of higher spin AdS3/CFT2. Using techniques from modular bootstrap combined with some holographic inputs, we evaluate the partition function of a Euclidean wormhole in AdS3 higher spin gravity. The fixed spin sectors of the dual CFT2 exhibit features that starkly go beyond conventional random matrix ensembles: power-law ramps in the spectral form factor and potentials with a double-well/crest underlying the level statistics.
Minimal spin deflection of Kerr-Newman and supersymmetric black hole
Authors: Chen Bo-Ting , Chung Ming-Zhi , Huang Yu-tin , Tam Man Kuan 
Published: October 2021

Abstract
Recent studies have shown that minimal couplings for massive spinning particles, which in the classical limit reproduce the leading PM Kerr black hole dynamics, leads to an eikonal S-matrix exhibiting spin-entanglement suppression. In this paper we trace this phenomenon to the suppression of spin-flipping components in the S-matrix, known to be the hallmark of minimal coupling in the ultra-relativistic limit. We further generalize the consideration to charged and $$ \mathcal{N} $$
N
= 4 blackholes, demonstrating that in both cases maximal suppression occurs at the extremal limit.
Adjustment disorder in cancer patients after treatment: prevalence and acceptance of psychological treatment
Authors: Van Beek F. E. , Wijnhoven L. M. A. , Custers J. A. E. , Holtmaat K. , De Rooij B. H. , Horevoorts N. J. E. , Aukema E. J. , Verheul S. , Eerenstein S. E. J. , Strobbe L. , Van Oort I. M. , Vergeer M. R. , Prins J. B. , Verdonck-de Leeuw I. M. , Jansen F. 
Published: October 2021

Abstract

Purpose
To investigate the prevalence of adjustment disorder (AD) among cancer patients and the acceptance of psychological treatment, in relation to sociodemographic, clinical, and psychological factors.

Methods
Breast, prostate, and head and neck cancer patients of all stages and treatment modalities (N = 200) participated in this observational study. Patients completed the Hospital Anxiety and Depression Scale, Checklist Individual Strength, Distress Thermometer and problem list. Patients with increased risk on AD based on these questionnaires were scheduled for a diagnostic interview. Patients diagnosed with AD were invited to participate in a randomized controlled trial on the cost-effectiveness of psychological treatment. Participation in this trial was used as a proxy of acceptance of psychological treatment. Logistic regression analyses were used to investigate associated factors.

Results
The overall prevalence of AD was estimated at 13.1%. Sensitivity analyses showed prevalence rates of AD of 11.5%, 15.0%, and 23.5%. Acceptance of psychological treatment was estimated at 65%. AD was associated both with being employed (OR = 3.3, CI = 1.3–8.4) and having a shorter time since diagnosis (OR = 0.3, CI = 0.1–0.8).

Conclusion
Taking sensitivity analysis into account, the prevalence of AD among cancer patients is estimated at 13 to 15%, and is related to being employed and having a shorter time since diagnosis. The majority of cancer patients with AD accept psychological treatment.
Small-scale private forest owners and the European Natura 2000 conservation network: perceived ecosystem services, management practices, and nature conservation attitudes
Authors: Tiebel Malin , Mölder Andreas , Plieninger Tobias 
Published: October 2021

AbstractThe systematic designation of protected areas is a key strategy in modern biodiversity conservation. As for now, the Natura 2000 system of the European Union (EU) is the largest coordinated network of conservation areas worldwide. Since this scheme has a focus on forests, its effectiveness substantially depends on small-scale private forest owners who represent the largest forest ownership group in Europe. We conducted a quantitative survey (n = 1671) in Northwest Germany focusing on the perceived importance of ecosystem services, the performance of management practices, nature conservation attitudes, as well as stand characteristics of small-scale private forest owners with and without Natura 2000 sites. Forest owners perceived regulating and cultural services as more important than provisioning ecosystem services while having a multifunctional perspective on their forest. Owners with Natura 2000 sites had a stronger focus on resource use and, with the exception of habitat-tree protection, did not perform conservation measures more frequently than those without. Moreover, we found more negative nature conservation attitudes among this ownership group. In conclusion, the Natura 2000 scheme needs to be more strongly adapted to the demands of small-scale private forest owners, for example by increasing profound participation and establishing a results-based incentive scheme for conservation measures. The perspectives of small-scale private forest owners have to be considered comprehensively to ensure the effective and sustainable implementation of the Natura 2000 conservation network.