bluuebunny/crossref_metadata_2025_split huggingface dataset:
Dosimetric comparison and evaluation of two computational algorithms in VMAT treatment plans
Authors: Tsimpoukelli Maria , Patatoukas George , Chalkia Marina , Kollaros Nikolaos , Kougioumtzopoulou Andromachi , Michaletou Dimitra , Kouloulias Vassilis , Platoni Kalliopi 
Published: June 2023

AbstractPurposeThis study aimed to assess the accuracy and dosimetric impact of the Acuros XB (AXB) algorithm compared to the Anisotropic Analytical Algorithm (AAA) in two situations. First, simple phantom geometries were set and analyzed; moreover, volumetric modulated arc therapy (VMAT) clinical plans for Head & Neck and lung cases were calculated and compared.MethodsFirst, a phantom study was performed to compare the algorithms with radiochromic EBT3 film doses using one PMMA slab phantom and two others containing foam or air gap. Subsequently, a clinical study was conducted, including 20 Head & Neck and 15 lung cases irradiated with the VMAT technique. The treatment plans calculated by AXB and AAA were evaluated in terms of planning target volume (PTV) coverage (V95%), dose received by relevant organs at risk (OARs), and the impact of using AXB with a grid size of 1 mm. Finally, patient‐specific quality assurance (PSQA) was performed and compared for 17 treatment plans.ResultsPhantom dose calculations showed a better agreement of AXB with the film measurements. In the clinical study, AXB plans exhibited lower Conformity Index and PTV V95%, higher maximum PTV dose, and lower mean and minimum PTV doses for all anatomical sites. The most notable differences were detected in regions of intense heterogeneity. AXB predicted lower doses for the OARs, while the calculation time with a grid size of 1 mm was remarkably higher. Regarding PSQA, although AAA was found to exhibit slightly higher gamma passing rates, the difference did not affect the AXB treatment plan quality.ConclusionsAXB demonstrated higher accuracy than AAA in dose calculations of both phantom and clinical conditions, specifically in interface regions, making it suitable for sites with large heterogeneities. Hence, such dosimetric differences between the two algorithms should always be considered in clinical practice.
Patient‐specific geometrical distortion corrections of MRI images improve dosimetric planning accuracy of vestibular schwannoma treated with gamma knife stereotactic radiosurgery
Authors: Safari Mojtaba , Fatemi Ali , Afkham Younes , Archambault Louis 
Published: June 2023

AbstractPurposeTo investigate the impact of MRI patient‐specific geometrical distortion (PSD) on the quality of Gamma Knife stereotactic radiosurgery (GK‐SRS) plans of the vestibular schwannoma (VS) tumors.Methods and materialsThree open access datasets including the MPI‐Leipzig Mind‐Brain‐Body (318 patients), the slow event‐related fMRI designs dataset (62 patients), and the VS dataset (242 patients) were used. We used first two datasets to train a 3D convolution network to predict the distortion map of third dataset that were then used to calculate and correct the PSD. GK‐SRS plans of VS dataset were used to evaluate dose distribution of PSD‐corrected MRI images. GK‐SRS prescription dose of VS cases was 12 Gy. Geometric and dosimetric discrepancies were assessed between the dose distributions and contours before and after the PSD corrections. Geometry indices were center of the contours, Dice coefficient (DC), Hausdorff distance (HD), and dosimetric indices were , , , and doses, target coverage (TC), Paddick's conformity index (PCI), Paddick's gradient index (GI), and homogeneity index (HI).ResultsGeometric distortions of about 1.2 mm were observed at the air‐tissue interfaces at the air canal and nasal cavity borders. Average center of the targets was significantly distorted along the frequency encoding direction after the PSD‐correction. Average DC and HD metrics were 0.90 and 2.13 mm. Average , and in Gy significantly increased after PSD correction from 16.85 to 17.25, 12.30 to 12.77, and from 8.98 to 9.92. did not significantly change after the correction. Average TC and PCI significantly increased from 0.97 to 0.98, and 0.94 to 0.96. Average GI decreased significantly from 2.24 to 2.15 after PSD correction. However, HI did not significantly change after the correction.ConclusionThe proposed method could predict and correct the PSD that indicates the importance of PSD correction before GK‐SRS plans of the VS patients.
PEDOT:PSS‐CNT Composite Particles Overcome Contact Resistances in Slurry Electrodes for Flow‐Electrode Capacitive Deionization
Authors: Rauer Sebastian Bernhard , Wang Siqi , Köller Niklas , Bell Daniel Josef , Zhang Yunpeng , Wang Xuejiao , Linnartz Christian J. , Wessling Matthias , Linkhorst John 
Published: June 2023

AbstractActivated carbon (AC) particles constitute the current material of choice concerning the preparation of flow electrodes for flow‐electrode capacitive deionization (FCDI). They are inexpensive, mass‐producible, highly conductive, and exhibit a large specific surface area for ion adsorption. However, despite recent advances concerning the modification of AC slurries, their density, and hydrophobicity still constitute major challenges regarding particle aggregation, sedimentation, and pumpability, restricting their particle load to approximately 25 wt.%. Since the particle volume fraction directly correlates to the chance of particle contact, which dictates the charge transfer and hence the degree of flow electrode utilization, the development of AC‐based slurries seems to stagnate. This study addresses these challenges by investigating poly(3,4‐ethylenedioxythiophene) polystyrene sulfonate (PEDOT:PSS)‐based suspensions as an alternative to conventional carbon‐based flow electrodes. The corresponding conductive hydrogel particles feature softness, internal porosity, low density, hydrophilicity, and a mass‐specific salt adsorption capacity that exceeds AC by up to ten times. FCDI experiments can reveal that, contrary to AC, the inherent properties of PEDOT:PSS‐based particles simplify the slurry preparation process and enable flow electrode circulation at significantly higher particle volume fractions. These results suggest that PEDOT:PSS‐based hydrogel particles are a promising candidate to overcome the percolation and contact‐related challenges of state‐of‐the‐art AC slurries.
Surface Deposition Induced Reduction of the Ground State Spin in Cr10 Wheel
Authors: Bartolomé Elena , Ferrari Ludovica , Sedona Francesco , Arauzo Ana , Rubín Javier , Luzón Javier , Herrero‐Albillos Julia , Panighel Mirco , Mugarza Aitor , Rancan Marzio , Sambi Mauro , Armelao Lidia , Bartolomé Juan , Bartolomé Fernando 
Published: June 2023

AbstractWe report the deposition of monolayers and multilayers of {Cr10(OMe)20(O2CCMe3)10} wheels, hereafter {Cr10}, onto Au(111) and Cu(111) single‐crystal substrates, and their characterization combining scanning tunneling microscopy, X‐ray photoelectron spectroscopy, X‐ray absorption spectroscopy, X‐ray natural linear dichroism, and X‐ray magnetic circular dichroism (XMCD). {Cr10} in bulk shows axial magnetic anisotropy and a cluster total spin S  =  9 ground state, stemming from an interaction scheme of two semi‐crowns containing four Cr3+ ions interacting ferromagnetically, separated by two Cr3+ antiferromagnetically coupled. The one‐monolayer (1ML) samples of {Cr10} sublimated on Ag(111) and Cu(111) show slightly different applied magnetic field dependence of XMCD signal. The field‐dependence of the magnetization evolves from a lower curve for the 1ML {Cr10} samples to a curve resembling the bulk one as the number of layers is increased, as shown in a 14ML sample. Monte Carlo simulations allow rationalizing the magnetization curves of the 1ML samples in terms of a reduction of the cluster ground‐state total spin, S  =  3 or S  =  6, as a consequence of variations in the intra‐wheel coupling interactions induced by the on‐surface deposition. The sensitivity of the magnetic configuration of {Cr10} to minor distortions of the intramolecular conformation might be exploited to control magnetism by external stimuli for applications.
Fluid Flow Control in Cotton Threads with Mesoporous Silica Coatings
Authors: Mikolei Joanna J. , Stanzel Mathias , Pardehkorram Raheleh , Lehn Robert , Ceolin Marcelo , Andrieu‐Brunsen Annette 
Published: June 2023

AbstractMicrofluidic devices are important, e.g. in the field of point of care diagnostics. They are of special importance, if they are fabricated out of cheap and renewable materials. Tackling complex separation or sensing problems profits from modular three‐dimensional fluidic devices. Using cotton threads as renewable material allows the modular design of three‐dimensional fluidic devices and networks. Here, fluidic threads with modular designed and tunable thread wettability are presented. The wettability is gradually adjusted from highly hydrophilic to hydrophobic. The thread wettability directly affects the fluid imbibition velocity as well as the distance, which the fluid imbibes into the thread. The wettability adjustment is based on a simple dense or mesoporous silica coating applied onto the cotton thread using sol‐gel chemistry and evaporation induced self‐assembly. In addition to wettability, the mesoporosity and the pore functionalization are used to tune the fluid velocity within the thread. Connecting different silica functionalized threads into one device by knotting them together, fluids can be guided through this network in a predicted manner, which allows a modular design of 3D microfluidic thread‐based devices.
Recent Developments in Selenylation and Thiolation of Alkenes via Three‐component Reactions
Authors: Lu Liguo , Huang Dayun , Wang Zefeng , Wang Xingyong , Wu Xiangmei 
Published: June 2023

AbstractAlkenes are valuable feedstocks in organic synthesis. Selenium or sulfur‐containing coumpounds with a neighboring functional group can be easily prepared by direct difunctionalization of alkenes via three‐component reactions. It will reduce the number of steps and waste generation, and form complicated molecules from simple starting materials. Herein, recent developments (2013–2022) have been summarized via two categories: (1) selenylation via seleniranium intermediates or Se‐centered radicals; (2) thiolation with more diverse mechanisms and products Reactions with electron‐rich arenes, alcohols, water, acids, NaN3, amines, KSCN, and sulfamides, TMSNCS, TMSN3, Et3N ⋅ 3HF, SOCl2, HCl, NFSI, tBuONO, pyridinium salts, tBuOOH, ArN2BF4, CO2, CO, O2, CF3SO2Cl, R2P(O)−H, (RO)2P(O)SH, (RO)2P(O)OH et al will be discussed. We hope this review will do help for future research in this area.
Prevalence of preoperative asymptomatic deep vein thrombosis in patients undergoing elective general surgery for benign disease
Authors: Hagiwara Ken , Watanabe Yutaka , Suzuki Takeki , Okamura Yukiyasu , Yamashita Hiroharu 
Published: June 2023

AbstractBackgroundThe systemic inflammatory response following surgery as well as that of malignant disease itself is associated with a hypercoagulable state, and thromboprophylaxis is thus recommended during postoperative management of cancer patients. However, limited information is available on the prevalence of preoperative deep vein thrombosis (DVT) and its risk factors in surgical candidates, especially those receiving operations for benign diseases.MethodsThis is a retrospective observational study with data of all patients scheduled for elective general surgery between January 2011 and September 2020, undergoing lower extremity venous ultrasonography as preoperative screening for DVT. The prevalence of preoperative asymptomatic DVT was estimated and its associations with clinical variables were evaluated.ResultsAmong 1512 patients included in the study, 161 (10.6%) had asymptomatic DVT before surgery. DVT prevalence was 13.7% in patients with malignant disease, while it was 8.6% in those with benign disease. The site of the thrombus was distal type in 141 (87.6%) patients, most commonly in the soleal vein. Advanced age (>70 years), female sex, and decreased hemoglobin level were significantly associated with preoperative asymptomatic DVT by multivariate analysis. The odds ratio for advanced age was the highest and rose as age increased. Malignant disease was not an independent risk factor for preoperative DVT.ConclusionThis study showed the prevalence of asymptomatic DVT to be equal in patients with and without malignant disease undergoing elective general surgery. Preoperative DVT assessment is necessary regardless of the disease indicated for surgery, especially in patients with the risk factors identified in this study.
Ni single‐atom arrays as self‐supported electrocatalysts for CO2RR
Authors: Ma Zhanshuai , Zhang Tianyu , Lin Lili , Han Aijuan , Liu Junfeng 
Published: June 2023

AbstractDeveloping highly active, selective, and stable electrocatalysts for the CO2 reduction reaction (CO2RR) is essential to relieve the greenhouse effect and the energy crisis. Traditional catalytic electrodes require ionomer binders, which inevitably impose undesired high CO2 transport resistance and block the active sites. Herein, Ni single atoms anchored on nitrogen‐doped carbon nanoarrays (denoted as Ni‐SAC‐NA) were developed as the electrode without additional ionomers for efficient CO2RR. The unique nanoarray structure provided a higher specific surface area, more exposed active sites, and enhanced electron/mass transport due to its short diffusion pathway and ionomer‐free nature. As a result, the Ni‐SAC‐NA electrode exhibited enhanced activity of CO2RR and selectivity towards CO with Faradaic efficiency of 96.7%, turnover frequency of 27,504 h−1, and cathodic energy efficiencies of 54.9% at −0.88 V (vs. RHE). Our findings provide a rational design strategy for CO2RR electrocatalysts by constructing ionomer‐free electrodes.
On the Evolution Equations of Nonlinearly Permissible, Coherent Hole Structures Propagating Persistently in Collisionless Plasmas
Authors: Schamel Hans , Chakrabarti Nikhil 
Published: June 2023

AbstractA fundamental study describing nonlinear plasma wave propagation is presented. Elementary linear wave theory describes small‐amplitude random waves, but lacks information about coherent structures. This improved wave model arises from the fact that structure formation is inevitably associated with particle trapping, which can only be properly addressed by the pseudo‐potential method instead of Bernstein, Greene, and Kruskal (BGK) ‐ likemethods. Only by using this method can legitimate nonlinear dispersion relations be obtained and reconciled with trapping scenarios. This privilege is used to derive evolution equations for five structures, the derivation being simplified by the acoustic nature of the permitted modes. The focus is on a special structure, the solitary electron hole of negative polarity, with which it can explain a spacecraft observation for the first time. Furthermore, it is shown that an intrinsically nonlinear structure can become macroscopically linear and thus harmonic by suitably adjusting the trapping scenario. An example is the monochromatic ion acoustic wave that propagates at ion sound velocity without dispersion. In this literature research, it also takes a critical look at a recently awarded work.
Observational Constraints on Hybrid Scale Factor in f(Q,T)$f(Q,T)$ Gravity with Anisotropic Space‐Time
Authors: Narawade S. A. , Koussour M. , Mishra B. 
Published: June 2023

AbstractThis paper presents an accelerating cosmological model by constraining the free parameters using the cosmological datasets in an extended symmetric teleparallel gravity for the flat and anisotropic space‐time. It employs a time variable deceleration parameter that behaves early deceleration and late time acceleration in the form of a hybrid scale factor (HSF). It obtains the present values of deceleration parameter and analyzes the late time behavior of the Universe based on the best‐fit values of the free parameters. It derives the dynamical parameters of the model and obtains the equation of state parameter at present in the quintessence region; however, at late time it approaches to ΛCDM. The energy conditions are also analyzed to validate the modified gravity and it finds that the strong energy condition is violating. It establishes the importance of a hybrid scale factor in the late time cosmic phenomena issue.
Highly Oxidative‐Resistant Cyano‐Functionalized Lithium Borate Salt for Enhanced Cycling Performance of Practical Lithium‐Ion Batteries
Authors: Min Xueqing , Han Changxing , Zhang Shenghang , Ma Jun , Hu Naifang , Li Jiedong , Du Xiaofan , Xie Bin , Lin Hong‐Ji , Kuo Chang‐Yang , Chen Chien‐Te , Hu Zhiwei , Qiao Lixin , Cui Zili , Xu Gaojie , Cui Guanglei 
Published: June 2023

AbstractLithium difluoro(oxalato) borate (LiDFOB) has been widely investigated in lithium‐ion batteries (LIBs) owing to its advantageous thermal stability and excellent aluminum passivation property. However, LiDFOB tends to suffer from severe decomposition and generate a lot of gas species (e.g., CO2). Herein, a novel cyano‐functionalized lithium borate salt, namely lithium difluoro(1,2‐dihydroxyethane‐1,1,2,2‐tetracarbonitrile) borate (LiDFTCB), is innovatively synthesized as a highly oxidative‐resistant salt to alleviate above dilemma. It is revealed that the LiDFTCB‐based electrolyte enables LiCoO2/graphite cells with superior capacity retention at both room and elevated temperatures (e.g., 80 % after 600 cycles) with barely any CO2 gas evolution. Systematic studies reveal that LiDFTCB tends to form thin and robust interfacial layers at both electrodes. This work emphasizes the crucial role of cyano‐functionalized anions in improving cycle lifespan and safety of practical LIBs.
Asymmetric (4+n) Cycloadditions of Indolyldimethanols for the Synthesis of Enantioenriched Indole‐Fused Rings
Authors: Zhang Jia‐Yi , Chen Jia‐Yi , Gao Cong‐Hui , Yu Lei , Ni Shao‐Fei , Tan Wei , Shi Feng 
Published: June 2023

AbstractCatalytic asymmetric construction of chiral indole‐fused rings has become an important issue in the chemical community because of the significance of such scaffolds. In this work, we have accomplished the first catalytic asymmetric (4+2) and (4+3) cycloadditions of 2,3‐indolyldimethanols by using indoles and 2‐naphthols as suitable reaction partners under the catalysis of chiral phosphoric acids, constructing enantioenriched indole‐fused six‐membered and seven‐membered rings in high yields with excellent enantioselectivities. In addition, this approach is used to realize the first enantioselective construction of challenging tetrahydroindolocarbazole scaffolds, which are found to show promising anticancer activity. More importantly, theoretical calculations of the reaction pathways and activation mode offer an in‐depth understanding of this class of indolylmethanols. This work not only settles the challenges in realizing catalytic asymmetric cycloadditions of indolyldimethanols but also provides a powerful strategy for the construction of enantioenriched indole‐fused rings.
Synthesis of Quaternary and Tertiary Carbon‐Substituted Arenes by Lewis Base Promoted Site‐Selective Coupling with Allylic Nucleophiles
Authors: Keita Hawa , Meek Simon J. 
Published: June 2023

AbstractA practical method for the preparation of quaternary and tertiary allyl‐substituted heteroarenes by site‐selective couplings of heteroaryl nitriles and allylic nucleophiles is disclosed. Transformations utilize readily accessible stable reagents, proceed in the presence of a Lewis base activator, and undergo aryl‐C(sp3) quaternary and tertiary carbon formation with high γ‐selectivity (up to >98 : 2 γ : α).
Photonic Modulation Enabled by Controlling the Edge Structures of Boron‐Doped Molecular Carbons
Authors: Liu Yujia , Yuan Liuzhong , Guo Jiaxiang , Sun Wenting , Wang Yue , Dou Chuandong 
Published: June 2023

AbstractControl over topological edges of molecular carbons (MCs) is of importance for achieving diverse molecular topologies and desirable physical properties. However, it remains very challenging for heteroatom‐doped MCs due to the synthetic difficulty. Herein, we report control over the edge structures of boron‐doped MCs (BMCs) via the sequential cyclization strategy. Three BMC molecules that feature the C56B2 or C84B2 polycyclic π‐skeletons with selective cove/fjord or cove/bay edges, respectively, were synthesized through the rational combination of Mallory photoreaction and Scholl reaction. We not only obtain the largest boron‐doped π‐system reported so far, but also disclose that fine control of their edges and length greatly affects electronic structures and thereby photonic properties of BMCs, such as tunable aromaticity, decreased band gaps, as well as redshifted absorptions and fluorescence. Remarkably, the C56B2 molecule exhibits stimulated emission behavior and amplified spontaneous emission property, both of which have never been reported for pristine boron‐doped π‐systems, thus demonstrating the potential of BMCs as optical gain materials for laser cavities.
Atomically Dispersed FeN2P2 Motif with High Activity and Stability for Oxygen Reduction Reaction Over the Entire pH Range
Authors: Xue Wendan , Zhou Qixing , Cui Xun , Zhang Jiawei , Zuo Sijin , Mo Fan , Jiang Jiwei , Zhu Xuya , Lin Zhiqun 
Published: June 2023

AbstractThe past decade has witnessed the great potential of Fe‐based single‐atom electrocatalysis in catalyzing oxygen reduction reaction (ORR). However, it remains a grand challenge to substantially improve their intrinsic activity and long‐term stability in acidic electrolytes. Herein, we report a facile chemical vapor deposition strategy, by which high‐density Fe atoms (3.97 wt%) are coordinated with square‐planar para‐positioned nitrogen and phosphorus atoms in a hierarchical carbon framework. The as‐crafted atomically dispersed Fe catalyst (denoted Fe‐SA/PNC) manifests an outstanding activity towards ORR over the entire pH range. Specifically, the half‐wave potential of 0.92 V, 0.83 V, and 0.86 V vs. reversible hydrogen electrode (RHE) are attained in alkaline, neutral, and acidic electrolytes, respectively, representing the high performance among reported catalysts to date. Furthermore, after 30,000 durability cycles, the Fe‐SA/PNC remains to be stable with no visible performance decay when tested in 0.1 M KOH and 0.5 M H2SO4, and only a minor negative shift of 40 mV detected in 0.1 M HClO4, significantly outperforming commercial Pt/C counterpart. The coordination motif of Fe‐SA/PNC is validated by density functional theory (DFT) calculations. This work provides atomic‐level insight into improving the activity and stability of non‐noble metal ORR catalysts, opening up an avenue to craft the desired single‐atom electrocatalysts.
Adaptive Catalytic Systems for Chemical Energy Conversion
Authors: Bordet Alexis , Leitner Walter 
Published: June 2023

AbstractThe rapidly growing importance of green hydrogen and renewable carbon resources as essential feedstocks for sustainable chemical value chains opens room for disruptive innovations regarding chemical production processes. The fluctuation and variability associated with non‐fossil energy and raw material supply holds many challenges for catalysts to cope with the resulting dynamics. However, many new opportunities also arise once catalyst design starts to aim at performance that is “adaptive” rather than “task‐specific”. In this Scientific Perspective, we propose to define adaptivity in catalysis on the basis of three essential properties that are reversibility, rapidity, and robustness (R3 rule). Promising design strategies and selected examples are described to substantiate the scientific concept and to highlight its potential for chemical energy conversion.