bluuebunny/crossref_metadata_2025_split huggingface dataset:
Functionalized Electron‐Rich Pyridines as Initiators for the Epoxy Homopolymerization
Authors: Edinger David , Fischer Susanne M. , Slugovc Christian 
Published: November 2023

AbstractA simple and modular dialkylation of two electron‐rich pyridine derivatives, namely 4‐aminopyridine or 1,2,3,4‐tetrahydropyrido[3,4‐b]pyrazine, is achieved by aza‐Michael reactions with electron‐poor olefins (ethyl acrylate and acrylonitrile). Reducing the ester groups in the ethyl acrylate‐derived compounds yielded the corresponding hydroxyl‐containing derivatives. Subsequently, homopolymerization of phenyl glycidyl ether as well as an epoxy‐alcohol polyaddition are catalyzed using the introduced compounds. As a reference catalyst, 4‐dimethylaminopyridine is used. It is found that in all cases an irreversible termination of the polymerization at temperatures above 100 °C occurred. The decomposition is particularly rapid in the case of pyridine derivatives containing hydroxyl groups. In contrast, at a constant temperature of 100 °C, the latter compounds gave the fastest phenyl glycidyl ether homopolymerization and high conversions are found for all electron‐rich pyridine derivatives. However, testing the catalysts at high alcohol concentrations at temperatures higher than 100 °C resulted in similarly moderate conversions in all cases.
Sulfonated Polyimide Membranes Constructed by Main‐Chain and Molecular‐Network Engineering Strategy for Direct Methanol Fuel Cell
Authors: Fan Hang , Xie Tiantian , Pang Yang , Zhu Shiyang , Feng Pengju , Zhu Xuanbo , Zhao Chengji , Guan Shaowei , Yao Hongyan 
Published: November 2023

AbstractExcessive swelling is one important factor that leads to high fuel permeability and limited operating concentration of methanol for proton exchange membranes. Herein, a collaborative strategy of main‐chain and molecular‐network engineering is applied to lower swelling ratio and improve methanol resistance for highly sulfonated polyimide. Two m‐phenylenediamine monomers (4‐(2,3,5,6‐tetrafluoro‐4‐vinylphenoxy)benzene‐1,3‐diamine and 4,6‐bis(2,3,5,6‐tetrafluoro‐4‐vinylphenoxy)benzene‐1,3‐diamine) with tetrafluorostyrol groups are designed and synthesized. Two series of cross‐linked sulfonated polyimides (CSPI‐Ts, CSPI‐Bs) are prepared from the two diamines, 4,4′‐diaminostilbene‐2,2′‐disulfonic acid and 1,4,5,8‐naphthalenetetracarboxylicdianhydride. The rigid main‐chain structure is cornerstone for wet CSPI‐Ts and CSPI‐Bs remaining stable at elevated temperatures. The introduction of hydrophobic cross‐linked network further improves their dimensional stability and methanol resistance. CSPI‐Ts and CSPI‐Bs show obviously improved performances containing high proton conductivity (121 ± 0.27–158 ± 0.35 S cm−1), low swelling ratio (9.6 ± 0.40%–16.1 ± 0.01%) and methanol permeability (4.14–7.69 × 10−7 cm2 s−1) at 80 °C. The direct methanol fuel cell (DMFC) is assembled from CSPI‐T‐10 with balanced properties, and it exhibits high maximum power density (PDmax) of 82.3 and 72.6 mW cm−2 in 2 and 10 m methanol solution, respectively. The ratio of PDmax in 10 m methanol solution to the value in 2 m methanol solution is as high as 88%. The CSPI‐T‐10 is promising proton exchange membrane candidate for DMFC application.
Long‐term complete remission and peripheral biomarkers in Hodgkin lymphoma patients after decitabine‐plus‐camrelizumab epi‐immunotherapy and treatment cessation
Authors: Wang Chunmeng , Pan Yuting , Liu Yang , Guo Bing , Shi Jinhong , Rong Guanghua , Guo Zhipeng , Li Zhifang , Yang Qingming , Nie Jing , Han Weidong 
Published: November 2023

AbstractPatients with relapsed/refractory classical Hodgkin lymphoma (cHL) achieve complete response (CR) after decitabine‐plus‐camrelizumab therapy, while long‐term outcome especially after treatment discontinuation remains unclear. We present a retrospective analysis of 87 relapsed/refractory cHL patients who acquired CR after decitabine‐plus‐camrelizumab. Patients were divided into two groups and received consolidation treatment every 3–4 or 6–12 weeks, and 1‐year of continuous CR was guaranteed for treatment cessation. At a median follow‐up of 5.3 years, the median relapse‐free survival (RFS) after achieving CR with decitabine‐plus‐camrelizumab therapy was 4.5 years, and patients underwent consolidation per 3–4 weeks might have longer RFS. The baseline percentage of peripheral central memory T cells was not associated with RFS, while patients with higher pretreatment serum levels of interleukin‐6 (IL‐6) and lactate dehydrogenase (LDH) had significantly shorter RFS and increased risk for disease recurrence. Fifty‐seven patients completed and discontinued decitabine‐plus‐camrelizumab, and their median RFS had not been reached. The 2‐year RFS rate after treatment cessation was 78% (95% CI, 67–90%). Patients in the high‐risk subgroup with higher pretreatment IL‐6 and LDH levels showed poor treatment‐free remission. Moreover, decitabine‐plus‐camrelizumab therapy was safe and cost‐effective. In conclusion, patients who obtained CR with decitabine‐plus‐camrelizumab and received consolidation per 3–4 weeks can achieve long‐term remission after treatment discontinuation.
Chain trajectories, domain shapes, and terminal boundaries in block copolymers
Authors: Greenvall Benjamin R. , Dimitriyev Michael S. , Grason Gregory M. 
Published: November 2023

AbstractThe packing geometry of macromolecules in complex mesophases is of key importance to self‐organization in synthetic and biological soft materials. While approximate or heuristic models rely on often‐untested assumptions about how flexible molecules “fit in” to distinct locations of complex assemblies, physical assemblies derive from ensembles of fluctuating conformations, obscuring the connection between mesophase geometry and the underlying arrangements. Here, we present an approach to extract and analyze features of molecular packing in diblock block copolymer (BCP) melts, a prototypical soft matter system, based on the statistical description of chain conformations in self‐consistent field (SCF) theory. We show how average BCP chain trajectories in ordered morphologies can be analyzed from the SCF‐derived orientational order parameter of chain segments. We use these extracted trajectories to analyze the features of local packing geometry, including chain bending and tilt, as well as the terminal boundaries that delineate distinct domains in ordered BCP morphologies. We illustrate this analysis by focusing on measurable features of packing frustration in 2D (columnar) and 3D (spherical and bicontinuous) morphologies, notably establishing an explicit link between chain conformations in complex morphologies and their medial geometry.
Molecular interactions between perlecan LG3 and the SARS‐CoV‐2 spike protein receptor binding domain
Authors: Gressett Timothy E. , Hossen Md Lokman , Talkington Grant , Volic Milla , Perez Hugo , Tiwari Purushottam B. , Chapagain Prem , Bix Gregory 
Published: November 2023

AbstractSevere acute respiratory syndrome coronavirus‐2 (SARS‐CoV‐2) has caused a global health crisis with significant clinical morbidity and mortality. While angiotensin‐converting enzyme 2 (ACE2) is the primary receptor for viral entry, other cell surface and extracellular matrix proteins may also bind to the viral receptor binding domain (RBD) within the SARS‐CoV‐2 spike protein. Recent studies have implicated heparan sulfate proteoglycans, specifically perlecan LG3, in facilitating SARS‐CoV‐2 binding to ACE2. However, the role of perlecan LG3 in SARS‐CoV‐2 pathophysiology is not well understood. In this study, we investigated the binding interactions between the SARS‐CoV‐2 spike protein RBD and perlecan LG3 through molecular modeling simulations and surface plasmon resonance (SPR) experiments. Our results indicate stable binding between LG3 and SARS‐CoV‐2 spike protein RBD, which may potentially enhance RBD‐ACE2 interactions. These findings shed light on the role of perlecan LG3 in SARS‐CoV‐2 infection and provide insight into SARS‐CoV‐2 pathophysiology and potential therapeutic strategy for COVID‐19.
Role of surface glycans in enveloped RNA virus infections: A structural perspective
Authors: Pandey Bhawna , S. Srividhya , Chatterjee Ananya , Mangala Prasad Vidya 
Published: November 2023

AbstractEnveloped RNA viruses have been causative agents of major pandemic outbreaks in the recent past. Glycans present on these virus surface proteins are critical for multiple processes during the viral infection cycle. Presence of glycans serves as a key determinant of immunogenicity, but intrinsic heterogeneity, dynamics, and evolutionary shifting of glycans in heavily glycosylated enveloped viruses confounds typical structure–function analysis. Glycosylation sites are also conserved across different viral families, which further emphasizes their functional significance. In this review, we summarize findings regarding structure–function correlation of glycans on enveloped RNA virus proteins.
Topological descriptors, entropy measures and NMR spectral predictions for nanoporous graphenes with [14]annulene pores
Authors: Arockiaraj Micheal , Raza Zahid , Fiona J. Celin , Abraham Jessie , Shalini Arul Jeya , Balasubramanian Krishnan 
Published: November 2023

AbstractPorous two‐dimensional (2D) nanographene structures are materials with vast potentials in several areas of research with varied applications. The porous structures of these 2D‐materials offer multiple applications in the field of nanochemistry including sequestration of toxic metal ions as they possess large surface areas, enhanced electrical and electronic properties, and high mechanical flexibility. Their porous structures facilitate the creation of highly efficient electrodes, which could significantly improve the performance of batteries and other energy storage technologies. Topological descriptors are powerful tools for characterizing their structures and predicting the properties of molecules and thus have a number of applications. We compute the analytical expressions for degree‐based and Szeged‐type topological descriptors and their information‐theoretic entropies. In addition, we perform a comparative analysis of the scaled bond‐wise entropies between nanoporous graphenes and rectangular kekulene structures with comparable sizes. Furthermore, we predict the C and proton NMR spectral patterns of these materials using graph‐theoretical techniques.
Spatially‐correlated time series clustering using location‐dependent Dirichlet process mixture model
Authors: Jung Junsub , Kim Sungil , Kim Heeyoung 
Published: November 2023

AbstractThe Dirichlet process mixture (DPM) model has been widely used as a Bayesian nonparametric model for clustering. However, the exchangeability assumption of the Dirichlet process is not valid for clustering spatially correlated time series as these data are indexed spatially and temporally. While analyzing spatially correlated time series, correlations between observations at proximal times and locations must be appropriately considered. In this study, we propose a location‐dependent DPM model by extending the traditional DPM model for clustering spatially correlated time series. We model the temporal pattern as an infinite mixture of Gaussian processes while considering spatial dependency using a location‐dependent Dirichlet process prior over mixture components. This encourages the assignment of observations from proximal locations to the same cluster. By contrast, because mixture atoms for modeling temporal patterns are shared across space, observations with similar temporal patterns can be still grouped together even if they are located far apart. The proposed model also allows the number of clusters to be automatically determined in the clustering procedure. We validate the proposed model using simulated examples. Moreover, in a real case study, we cluster adjacent roads based on their traffic speed patterns that have changed as a result of a traffic accident occurred in Seoul, South Korea.
Dual‐acceptor engineering of donor‐acceptor type molecules for all‐round boosting anti‐tumor phototherapy
Authors: Gu Hua , Sun Wen , Du Jianjun , Fan Jiangli , Peng Xiaojun 
Published: November 2023

AbstractThe integration of robust photon‐absorption capacity, high reactive oxygen species yields and photothermal conversion efficiency (PCE) into a single phototheranostic nano‐agents is ideal but rarely reported. This study employed a dual‐acceptor engineering strategy utilizing isoindigo and selenium‐substituted [1,2,5]thiadiazolo[3,4‐c]pyridine to augment the molar extinction coefficient and spin‐orbit coupling effect, respectively, resulting in a substantial enhancement of photon‐absorption ability and non‐radiative decay energy‐release process of donor‐acceptor type phototherapy molecules. As the optimal phototherapy agent, IID‐PSe exhibited a high molar extinction coefficient two times that of photosensitizer, excellent 1O2 yield (15%) and PCE (34%), exhibiting great potential for phototherapy. After encapsulating with DSPE‐PEG2000, IID‐PSe NPs showed excellent anti‐tumor phototherapy ability both in vitro and in vivo. This work provides an effective idea for designing high‐performance photosensitive dyes with high efficiency phototherapy output.
Sb Doping and Amorphization Co‐Induced High Capacity and Excellent Durability of Tin Sulfide‐Based Anode for K‐Ion Batteries
Authors: Guo Liping , Jiang Zhongqing , Deng Binglu , Wang Yongjie , Jiang Zhong‐Jie 
Published: November 2023

AbstractThe carbon nanotubes (CNTs) supported amorphous Sb doped substoichiometric tin dulfide (Sb─SnSx) with a carbon coating (the C/Sb─SnSx@CNTs‐500) is reported to be an efficient anode material for K+ storage. The formation of the C/Sb─SnSx@CNTs‐500 is simply achieved through the thermally induced desulfurization of tin sulfide via a controlled annealing of the C/Sb─SnS2@CNTs at 500 °C. When used for the K+ storage, it can deliver stable reversible capacities of 406.5, 305.7, and 238.4 mAh g−1 at 0.1, 1.0, and 2.0 A g−1, respectively, and shows no capacity drops when potassiated/depotassiated at 1.0 and 2.0 A g−1 for >3000 and 2400 cycles, respectively. Even at 10, 20, and 30 A g−1, it can still deliver stable reversible capacities of 138.5, 85.1, and 73.8 mAh g−1, respectively. The unique structure, which combines the advantageous features of carbon integration/coating, metal doping, and desulfurization‐induced amorphous structure, is the main origin of the high performance of the C/Sb─SnSx@CNTs‐500. Specifically, the carbon integration/coating can increase the electric conductivity and stability of the C/Sb─SnSx@CNTs‐500. The density function theory calculation indicates that the Sb doping and the desulfurization can facilitate the potassiation and increase the electric conductivity of Sb─SnSx. Additionally, the desulfurization can increase the K+ diffusivity in Sb─SnSx.
dS2 supergravity
Authors: Anninos Dionysios , Genolini Pietro Benetti , Mühlmann Beatrix 
Published: November 2023

Abstract
We construct two-dimensional supergravity theories endowed with a positive cosmological constant, that admit de Sitter vacua. We consider the cases of $$ \mathcal{N} $$
N
= 1 as well as $$ \mathcal{N} $$
N
= 2 supersymmetry, and couple the supergravity to a superconformal field theory with the same amount of supersymmetry. Upon fixing a supersymmetric extension of the Weyl gauge, the theories are captured, at the quantum level, by supersymmetric extensions of timelike Liouville theory with $$ \mathcal{N} $$
N
= 1 and $$ \mathcal{N} $$
N
= 2 supersymmetry respectively. The theories exhibit good ultraviolet properties and are amenable to a variety of techniques such as systematic loop expansions and, in the $$ \mathcal{N} $$
N
= 2 case, supersymmetric localization. Our constructions offer a novel path toward a precise treatment of the Euclidean gravitational path integral for de Sitter, and in turn, the Gibbons-Hawking entropy of the de Sitter horizon. We argue that the supersymmetric localization method applied to the $$ \mathcal{N} $$
N
= 2 theory must receive contributions from boundary terms in configuration space. We also discuss how these theories overcome several obstructions that appear upon combining de Sitter space with supersymmetry.
Exploring mixed lepton-quark interactions in non-resonant leptoquark production at the LHC
Authors: Gonçalves João , Morais António P. , Onofre António , Pasechnik Roman 
Published: November 2023

Abstract
Searches for new physics (NP) at particle colliders typically involve multivariate analysis of kinematic distributions of final state particles produced in a decay of a hypothetical NP resonance. Since the pair-production cross-sections mediated by such resonances are strongly suppressed by the NP scale, this analysis becomes less relevant for NP searches for masses of the BSM resonance above 1 TeV. On the other hand, t-channel processes are less sensitive to the mass of the virtual mediator and therefore larger phase-space can be potentially probed as well as the couplings between the NP particles and the Standard Model fields. The fact that transitions between different generations of quarks and leptons may exist, the potential of the search presented in this article can be used, as a reference guide, to enlarge significantly the scope of searches performed at the LHC to flavour off-diagonal channels, in a theoretically consistent approach. In this work, we study non-resonant production of scalar leptoquarks which have been proposed in the literature to provide a potential avenue for radiative generation of neutrino masses, accommodating as well the existing flavour physics data. Final states involving just two muons at the LHC (μ+μ−), are used as a well-motivated case study.
Three-loop b → sγ vertex with current-current operators
Authors: Fael Matteo , Lange Fabian , Schönwald Kay , Steinhauser Matthias 
Published: November 2023

Abstract
We compute three-loop vertex corrections to b → sγ induced by current-current operators. The results are presented as expansions in mc/mb with numerical coefficients which allow to cover all relevant values for the heavy quark masses in different renormalization schemes. Moreover we provide for the first time analytic results for the next-to-leading order contribution. Our results present an important building block to the next-to-next-to-leading order interference contributions of the current-current operators Q1 and Q2 with the electric dipole operator Q7.
A method for developing and validating simulation models for automated storage and retrieval system digital twins
Authors: Ferrari Andrea , Carlin Antonio , Rafele Carlo , Zenezini Giovanni 
Published: November 2023

AbstractAutomated storage and retrieval systems have become increasingly popular in modern supply chains due to their significant advantages over traditional warehousing systems. Due to the high complexity of these systems, simulation approaches can be used to generate accurate performance measures for a specific system configuration. Simulation models are also the cornerstone of digital twins, one of the latest technological innovations that can further improve warehouse operations. Therefore, the aim of this research is to describe an approach for the development of a discrete event simulation model of an automated storage and retrieval system with a perspective towards the implementation of a digital twin. To be consistent with the objectives of the digital twin, the proposed model represents both the physical system and the overarching information technology architecture, such as the warehouse management system and the warehouse control system. In addition, this paper describes a methodology to validate such a simulation model by setting up an experimental campaign based on the principles of design of experiment. The experiments conducted in a logistics laboratory were used to iteratively calibrate the model until its performance accurately reflected the functioning of the real system. The results obtained demonstrate the effectiveness of the proposed method. Finally, this work contributes to the literature on warehouse digital twins by highlighting new variables to be considered when defining travel time models and their stochastic nature.
Glyoxal acid-free (GAF) histological fixative is a suitable alternative to formalin: results from an open-label comparative non-inferiority study
Authors: Ryska Ales , Sapino Anna , Landolfi Stefania , Valero Irene Sansano , Cajal Santiago Ramon y , Oliveira Pedro , Detillo Paolo , Lianas Luca , Frexia Francesca , Nicolosi Pier Andrea , Monti Tommaso , Bussolati Benedetta , Marchiò Caterina , Bussolati Gianni 
Published: November 2023

AbstractFormalin, an aqueous solution of formaldehyde, has been the gold standard for fixation of histological samples for over a century. Despite its considerable advantages, growing evidence points to objective toxicity, particularly highlighting its carcinogenicity and mutagenic effects. In 2016, the European Union proposed a ban, but a temporary permission was granted in consideration of its fundamental role in the medical-diagnostic field. In the present study, we tested an innovative fixative, glyoxal acid-free (GAF) (a glyoxal solution deprived of acids), which allows optimal tissue fixation at structural and molecular level combined with the absence of toxicity and carcinogenic activity. An open-label, non-inferiority, multicentric trial was performed comparing fixation of histological specimens with GAF fixative vs standard phosphate-buffered formalin (PBF), evaluating the morphological preservation and the diagnostic value with four binary score questions answered by both the central pathology reviewer and local center reviewers. The mean of total score in the GAF vs PBF fixative groups was 3.7 ± 0.5 vs 3.9 ± 0.3 for the central reviewer and 3.8 ± 0.5 vs 4.0 ± 0.1 for the local pathologist reviewers, respectively. In terms of median value, similar results were observed between the two fixative groups, with a median value of 4.0. Data collected indicate the non-inferiority of GAF as compared to PBF for all organs tested. The present clinical performance study, performed following the international standard for performance evaluation of in vitro diagnostic medical devices, highlights the capability of GAF to ensure both structural preservation and diagnostic value of the preparations.