Luminescent radicals can achieve unit internal quantum efficiency, but solid-state performance remains limited by intricate radical/host interactions. Herein, a cluster model combined with a multi-level conformation search method was adopted to systematically investigate the modulation mechanism of stacking modes on stability and charge injection dynamics in radical/host aggregation. It is found that a quasi-parallel stacking mode with a donor moiety aligned with the host is the energetically favored configuration, which fosters compact π-π stacking, ensures favorable energy alignment and balanced charge injection. Furthermore, quasi-parallel stacking can minimize the energy difference between the charge transfer (CT) and local excited (LE) states. Such state hybridization permits the emissive CT state to borrow oscillator strength from the LE manifold, thereby resulting in a marked enhancement of the radiative transition rate. This work reveals the critical role of the radical/host interface orientation, offering theoretical insights for the rational design of high-performance radical-based optoelectronic devices.
Polycystic Ovary Syndrome (PCOS) is a prevalent condition affecting female reproductive health, where early and accurate detection through image analysis can significantly aid diagnosis. This study proposes a hybrid approach for automated binary classification of PCOS that integrates advanced feature extraction techniques with stacking ensemble learning models. Two strategies are investigated. The first approach employs a stacking ensemble of four classifiers, while the second approach introduces Gradient Boosting (GB) as an additional base learner, increasing the ensemble to five classifiers. The PCOSFusion algorithm is utilized during feature extraction to identify distinctive patterns in ovarian medical images. Extracted features are then input to the classifiers for training and evaluation. Both strategies effectively distinguish between PCOS (abnormal) and non-PCOS (normal) cases. Results demonstrate that the stacking ensemble method harnesses the complementary strengths of individual classifiers, with the second approach, which incorporates Gradient Boosting, achieving a slight performance improvement. The best-performing model achieved 98.44% accuracy, 99.35% precision, and 98.49% recall, highlighting the potential of stacking-based ensemble techniques combined with effective feature extraction to improve diagnostic accuracy in medical imaging tasks. These findings support the viability of the proposed method as a valuable tool for assisting medical professionals in the early detection of PCOS.
Identifying the energetic and structural properties of amino acid monomers that drive dimer formation can provide key insights into the non-covalent interactions responsible for their association. In this work, density functional theory, energy decomposition analysis (EDA), and conformer sampling are employed to analyze the interactions responsible for the dimerization of the zwitterionic amino acid tryptophan in implicit solvent. Although EDA suggests that charge transfer is the dominant stabilizing interaction, other distinct structure-energy relationships emerge. For instance, end-on and T-shaped conformations are primarily stabilized by charge transfer, contributing more than 1 kcal mol-1 compared to dispersion in some cases. Alternatively, some π-stacked conformations are preferentially stabilized through dispersion by as much as 4 kcal mol-1. To further analyze stabilization effects from hydrogen bonding (e.g., the effects of donor-acceptor orbitals during charge transfer), a complementary occupied-virtual pair analysis reveals that stacked conformers have relatively weaker donor-acceptor contributions to charge transfer compared to their end-on counterparts. Additionally, implicit solvation is found to destabilize binding for stacked conformations more strongly than for end-on structures. The analysis presented here provides insights into the role of the non-covalent interactions that enable amino acid dimerization elucidating the fundamental interactions responsible for self-aggregation.
Hypertension or high blood pressure is a life threatening common cardiovascular disease (CVD) all over the world. In the era of information technology, communication, and artificial intelligence, early prediction of hypertension using various techniques can be advantageous to alert patients. The aim of this research is to automatically detect hypertension using an ensemble of different machine learning models. It carefully studies the use of both clinical and physiological data and compares the performance and explainability of the proposed model with other existing models and published works. This research study proposed a stacked ensemble learning-based model to detect hypertension. The popular classification models K-Nearest Neighbor (KNN), Random Forest (RF), and Light Gradient Boosting Machine (LGBM) are used as a stacked classifier, and at last, a Support Vector Machine (SVM) classifier is used as a meta-classifier. A publicly accessible large dataset of 21,613 patients containing the clinical and physiological data related to hypertension is used in this study. Additionally, data diversity is considered to test the generalization capability of the proposed learning model. Three datasets having only clinical data of both male and female subjects and their combination are used to train and evaluate the proposed model with an emphasis on enhancing the generalization capabilities of the classifier. To resolve data distribution imbalances, the proposed framework employs the Synthetic Minority Oversampling Technique Tomek Link (SMOTE-Tomek), and various feature selection techniques are utilized to compare the impact of features on this model. Various performance evaluation matrices are used to assess and analyze the performance of the classifier under different dataset cases. Moreover, the explainability of the proposed model is inspected using SHapley Additive exPlanations (SHAP) values, and it is perceived that the feature importance given by the model is sensible. The obtained results show that the proposed model achieves the superior accuracy when compared to alternative models and past research investigations. The proposed stacked ensemble model can detect hypertension from clinical and physiological data with the accuracy of 85.90%, 86.72%, and 85.91% for feature sets having feature numbers 21, 10, and 8, respectively. Second, for only clinical data, our model achieves 89.58%, 58.54%, 84.31%, 79.84%, and 77.78% for datasets I, II, III, IV, and I + II, respectively. Comparisons among different combinations of feature sets and with other single and ensemble models are analyzed to achieve the highest accuracy of the proposed model. The outcomes of this research can be useful in the realm of healthcare and predictive analytics of hypertension. By emphasizing timely detection, the research underscores the model's potential in reducing individual health risks and enabling proactive intervention, thus highlighting the significant role of AI technology-driven solutions revolutionizing healthcare practices.
The Kβ/Kα intensity ratios are critical parameters that quantitatively characterize atomic shell transition dynamics and radiative branching probabilities. In this study, we systematically evaluated the capability of machine learning (ML) algorithms to predict these ratios, as well as their advantages over traditional theoretical models (such as Scofield and semi-empirical calculations). A large dataset comprising 2124 experimental measurements compiled from the literature, covering elements with atomic numbers (Z) from 11 to 96, was structured to include more than ten variables, such as atomic number, sample form, excitation source, detector type, and energy resolution. Missing observations were imputed using the multivariate imputation by chained equations (MICE) method in the R programming language. Categorical variables were one-hot encoded, and the data were split into an 80% training set and a 20% test set. Seven heterogeneous individual models (RF, XGBoost, Cubist, SVR, GPR, BRNN, and GLMNET) were constructed, along with seven different stacking combinations derived from them. Following 10×10-fold cross-validation, the highest accuracy was achieved by the stacked model using a BRNN meta-learner (RMSE = 0.009; R2 = 0.973). This model reduced the test error of the Scofield theory by nearly 48% and performed significantly better according to the Diebold-Mariano test (p < 0.001). SHAP analysis revealed that atomic number is the primary determinant, while sample purity and excitation source have secondary yet physically consistent effects. Furthermore, an online R/Shiny-based calculator enhances the practical applicability of the method by enabling users to input their experimental parameters and receive instantaneous Kβ/Kα predictions. These results demonstrate that at the current stage of theoretical and experimental development, data-driven approaches provide significant advantages in both accuracy and interpretability over classical theories for complex atomic parameters such as the Kβ/Κα intensity ratio. Overall, this work constitutes a significant step toward reducing deviations in high-Z elements, improving detector calibration, and establishing new atomic databases.
MXene composite thin films, PbI2-Ti3C2T x , were fabricated by sequential dynamic spin-coating using a water/ethanol precursor system that enables in situ MXene incorporation while avoiding strongly coordinating solvents. This study addresses a central gap in halide precursor engineering: PbI2 is commonly treated as a transient phase before perovskite conversion, although its local structure and electronic environment can influence subsequent material formation. Here, we show that Ti3C2T x incorporation modifies PbI2 at the precursor level without disrupting the 2H-PbI2 framework. Profilometry shows that the average film thickness remains nearly constant across the composition series, whereas roughness and surface morphology evolve with MXene loading. Scanning electron microscopy with energy-dispersive X-ray spectroscopy (SEM-EDS) identifies Ti-rich clustered regions associated with Pb-I-containing material, supporting a growth-mediated incorporation pathway. X-ray diffraction confirms preservation of the 2H structure, while the PbI2 (001) basal-envelope line shape evolves with composition, consistent with changes in stacking-related environments. Raman spectroscopy shows preservation of the PbI2 vibrational fingerprint together with mode-selective perturbations. X-ray photoelectron spectroscopy (XPS) reveals statistically significant changes in the Pb 4f-I 3d core-level separation, indicating modification of the local Pb-I electrostatic and chemical environment rather than uniform charging or oxidation-state transformation. Optical measurements show a preserved absorption edge, while photoluminescence quenching and photoelectrical response indicate MXene-associated interfacial deactivation and carrier redistribution. Together, these results show that PbI2 can be treated as an engineerable precursor whose local morphology, stacking-related order, and electronic environment can be tuned before conversion into perovskite.
To evaluate the diagnostic performance of a longitudinal ultrasound (US)-based stack-model for early prediction of pathological complete response (pCR) to neoadjuvant chemotherapy (NAC) in breast cancer, as well as its practicality in assisting radiologists with diagnostic ability. A total of 974 patients who underwent NAC were retrospectively included between January 2017 and March 2022 from three different institutions. For all patients, US imaging was performed before NAC and after two cycles of NAC. The patients from the first hospital were used as the training dataset (n=653) and patients from hospital 2 and 3 were used as the test dataset (n=321)to test five deep learning (DL) models based on different feature sets. The optimal model was selected according to the area under the receiver operating characteristic curve (AUC). A model combining US imaging features with clinical factors was also investigated. Furthermore, the applicability of this model to provide clinical assistance was examined by radiologists with varying degrees of seniority. The Swin Transformer model based on the stacked-feature set achieved the highest AUC. Upon incorporating clinical factors, the combined model demonstrated superior performance in predicting pCR, achieving AUC of 0.935. Diagnostic performance in the early prediction of pCR improved for radiologists across all experience levels when assisted by the combined model. The longitudinal US-based model enables early prediction of pCR. Additionally, the model provided positive diagnostic assistance to radiologists with different experience levels. The longitudinal US-based model enable non-invasive early prediction of response to neoadjuvant chemotherapy in breast cancer while enhancing diagnostic performance across radiologists with varying experience levels.
Monolithic three-dimensional (M3D) integration is a promising solution for next-generation integrated circuits, offering enhanced signal propagation, high integration density, and lower fabrication costs than planar architectures. Amorphous oxide semiconductors, with room-temperature deposition capability and large-scale uniformity, are well-suited for 3D applications, yet developing multitier high-performance oxide transistors compatible with traditional technologies remains challenging. Here, we present a threshold voltage modulation strategy for indium gallium zinc oxide (IGZO) transistors via channel thickness control and atomic-layer-deposited surface modification. A four-tier vertically stacked IGZO transistor array has been manufactured with sequential layer-by-layer integration; optimized transistors across the tiers exhibited a low subthreshold swing of 150 mV/dec and an on/off ratio exceeding 108. Combined with via-hole interconnects, we demonstrated functional computing-in-memory 3D circuits featuring inverter modules (tier 1-2) and dynamic random access memory (DRAM) components (tier 3-4). The work advances oxide semiconductors' applications in future advanced 3D circuits.
Fault identification in Nuclear Power Plants (NPPs) is critical for ensuring operational safety, reliability, and efficiency. Traditional diagnostic methods often rely on physical models and expert systems, which may struggle to capture the complex dynamics of transient events. To overcome these limitations, this paper proposes an optimized stacked Graph Attention Network (GAT) for fault detection in NPPs by modeling the complex interdependencies among system components as graphs. Transient operational data are transformed into graph representations, where nodes correspond to system variables, and edges capture physical relationships. The architecture of the proposed model is optimized using a Heteroscedastic and Evolutionary Bayesian Optimization (HEPO), ensuring the use of the best configuration. The proposed GAT-based model, hypertuned by HEPO, is trained to recognize patterns associated with both normal and faulty transient conditions, including sensor anomalies and actuator failures. Based on synthetic data generated from the Personal Computer Transient Analyzer (PCTRAN), the proposed model achieved results above 0.96 for accuracy, precision, recall, and F1-score in a statistical analysis.
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[This retracts the article DOI: 10.1007/s11042-022-14216-w.].
The accurate alignment of serial histological sections is essential for preserving anatomical continuity in 3D reconstruction. Although automated registration tools can efficiently correct global alignment errors, they often fail to resolve local misalignments caused by sectioning artifacts, tissue deformation, staining variability, or missing slices. Thus, we propose a practical two-step registration workflow that uses MultiStackReg (an ImageJ/Fiji plugin) for automatic alignment and AlignRef (a standalone application for interactive adjustment) for manual refinement. In the first step, MultiStackReg performs global registration by using rigid body transformations. In the second step, AlignRef corrects residual misalignments through semi-transparent overlay visualization, keyboard-based translation and rotation, and batch propagation of recorded transformations across selected slice ranges. We applied our workflow to 135 serial sections of a Carnegie Stage 15 embryo from the Virtual Human Embryo dataset that were stained with hematoxylin and eosin. MultiStackReg resolved most global inconsistencies, whereas AlignRef enabled the precise adjustment of subtle local deviations, particularly in curved structures such as neural tubes and limb buds. After automatic registration with MultiStackReg, the subsequent manual refinement step using AlignRef was completed in approximately 30 min and produced a suitable stack for 3D reconstruction. This two-step workflow balances automation with expert-guided correction and provides an accessible, reproducible, and anatomically precise method for the serial section alignment of morphological and developmental anatomy.
In homo- or hetero-interface of two dimensional materials, beyond the rigid moiré patterns, the marginal twisting ensures local commensurate stacking registry via reconstruction and thus introduces versatile structural subtleties into the many-body interplay, enabling the coexistence and tessellation of multiple domain-specific emergent states. In this work, we demonstrate that monolayer 1T-TiSe2 epitaxially grown on 2H-NbSe2 undergoes spontaneous moiré reconstruction, therein developing distinct charge density wave configurations dictated by stacking orientation. In parallel-stacked regions, the native 2×2 charge order of TiSe2 persists but experiences domain-selective modulation. Antiparallel-stacked systems host distinctive 3×3 and 2×1 charge orders which exhibit intertwined phenomena unveiled by scanning tunneling microscopy-including bias-toggled negative differential conductance, competitive inter-order penetration, and defect-mediated local ordering reconstitution. These observations coalesce into a unified paradigm, where the 3×3 charge order is quantum confined and isolated in single domain, while the 2×1 charge order permeates across domains, forming a percolative network. Our results demonstrate that the marginal-twist moiré reconstruction is a designer platform to generate rich emergent charge density wave landscapes, which also serves as a nanoscale testbed to decipher their disparate microscopic nature.
Hospitalized patients taking direct factor Xa inhibitors (DFXaIs), such as apixaban and rivaroxaban, often need to be transitioned to unfractionated heparin (UFH). This transition is complicated by residual DFXaI activity, which can lead to anticoagulant stacking and possible increased bleeding risk. The guidance on this transition from the manufacturers does not account for interpatient variability in drug clearance and may not be appropriate for all hospitalized patients. Residual DFXaI anticoagulation at the time of UFH initiation can result in a period of dual anticoagulation or anticoagulant stacking. This issue is identified most often when heparin is monitored using the anti-factor Xa assay as this assay is highly sensitive to the DFXaI. Several retrospective descriptive studies have reported supratherapeutic heparin levels (above 0.7 units/mL), which can last for days depending on the presence of patient-specific factors that reduce DFXaI clearance. The period of anticoagulant stacking has been associated with bleeding events. With the UFH anti-factor Xa assay detecting both anticoagulants, alternative methods are needed for heparin monitoring when transitioning from a DFXaI to UFH. Limited data describe alternative approaches that can be categorized as approaches that ignore residual DFXaI anticoagulation and ones that account for residual DFXaI anticoagulation. Observational data suggest that approaches that measure baseline residual DFXaI anticoagulation allow for a delay in UFH initiation and can reduce bleeding risk. The authors provide recommendations for hospitals or health systems to consider for optimizing management of the transition from DFXaI to UFH therapy. Each hospital or health system should develop a structured approach for managing DFXaI to UFH transitions. Ideally, the transition should be managed by pharmacists and involve measurement of residual DFXaI anticoagulation to inform the timing of UFH initiation. Prospective studies are needed to better define best practices.
The hemoglobin concentration in blood is vital for diagnosing anemia and monitoring the various health conditions. However, conventional measurement methods need invasive blood sampling so that they might have limited accessibility and uncomfortable for patients. Today, non-invasive alternatives powered by machine learning techniques provide promising solutions for point-of-care facilities and remote healthcare systems. This paper presents a methodology through a comprehensive research and development process to estimate hemoglobin levels from facial videos using multi-modal feature extraction and ensemble learning techniques. A dataset of 260 participants with various blood hemoglobin levels was processed to extract the features from pre-trained convolutional neural-networks (MobileNetV2, ResNet152), remote photoplethysmography (rPPG) signals, and color statistical features. Using these features, hemoglobin concentration was estimated via a number of machine learning models including XGBoost, Random Forest, and Stacking Regressor, respectively. Stacking Regressor provided the best estimation scores with a mean-absolute error of 0.7754 g/dL, Pearson correlation-coefficient of 0.7878, and [Formula: see text] score of 0.5852. ResNet152 model based features were combined with XGBoost, which achieved comparable performance (MAE: 0.6635 g/dL, [Formula: see text]: 0.4977). Experimental results demonstrated that multi-modal feature strategy outperformed single-modality approaches in terms of prediction accuracy and robustness. The proposed video-based estimation of hemoglobin concentration system achieves clinically relevant accuracy levels, outperforms to literature methods, comparable to point-of-care instruments demonstrating strong potential for use in anemia screening and remote patient monitoring.
Hydrogen-bonded organic frameworks (HOFs) have recognized as a member of the porous crystalline material's family that placed between the conventional inorganic solids and the covalent and/or coordination-based organic frameworks. They are assembled by directional hydrogen bonds, which are frequently strengthened by п-п stacking and van der Waals force, offering high crystallinity, adjustable porosity, flexibility and self-repairing properties, properties that are uncommon in MOFs and COFs. This review highlights the overview of the HOFs with the basic design principles, hydrogen-bond construction, and various types of supramolecular synthons, along with the different methods of synthesis. Rational design, heterojunction formation with other suitable materials, and the incorporation of metal-ions further enhanced the functionality of HOFs. This article also covers the wide range of uses of HOFs, including energy technologies (e.g., electrochemical energy storage, energy conversion, solar fuel generation), environmental related applications (pollutant adsorption, fluorescence sensing, chiral and molecular recognition and degradation/transformation of pollutants). HOFs also show potential uses in bioenvironmental applications, conductive devices, such as memristors, neuromorphic devices, and artificial sensory devices. Finally, the review also highlights existing limitations, such as stability of the framework, charge transport and understanding of the underlying mechanism and provide valuable insights on overcoming these drawbacks.
Understanding shark reproductive modes is crucial for conservation, as these K-strategist species are vulnerable to overexploitation. The spiny dogfish (Squalus acanthias), a small shark listed as 'vulnerable' by the IUCN, has a 22-month gestation period and a reproductive output ranging from 1 to 21 pups per litter. This study aimed to investigate multiple paternity in S. acanthias using Single Nucleotide Polymorphism (SNP) markers. Samples from six litters, comprising 40 individuals collected in Argentina, were analyzed using a ddRADseq library. SNP markers were screened with the STACKS pipeline, and kinship and paternity were analyzed using COANCESTRY and COLONY software. Results revealed 1,021 to 1,620 SNPs per litter, with multiple paternity detected in all litters. The number of sires per litter ranged from 2 to 4. No correlation was found between litter size and multiple paternity, suggesting this behavior may enhance genetic diversity. The species' size and sex segregation, coupled with females in shallower waters, increase their vulnerability to fishing pressure. Overfishing and bycatch exacerbate the reduction in sexually mature individuals, threatening population recovery. This study highlights the need for management policies that incorporate reproductive strategies, especially for species like S. acanthias with complex life histories and low recovery rates.
Among donor-acceptor dyes, merocyanines (MCs) stand out as their absorption and emission wavelengths can be tuned over a wide visible and near-infrared (NIR) spectral range by proper choice of donor and acceptor end groups and length of the polymethine chain. Concerning emission properties, however, non-radiative relaxation channels enabled by the floppy nature of the polymethine chain and changes in bond lengths upon optical excitation are problematic but offer perspectives for environmentally sensitive fluorescent probes. In the first part of this review, we analyse the fundamental properties of MCs and point out the special case of MCs whose electronic structure is located in the cyanine limit, where structural changes upon optical excitation are minimized, thereby establishing the best starting point for emitter design. Subsequently, we show examples of highly fluorescent MC dyes and discuss the solvent dependency of emission wavelength and quantum yield. This discussion will not only provide insights into common relaxation pathways via twisted intramolecular charge transfer (TICT) states and conical intersections (CIs) but also highlight unexpected improvements in fluorescence intensity with chain elongation, providing MC emitters for the NIR spectral range. In the following, examples of the utilization of MCs as fluorescent molecular probes and for biomolecular imaging will be discussed. In the former case, probes that exhibit fluorescence turn-on upon rigidification are particularly desirable, as they enable the detection of ligand binding, protein activation, or other biochemical events, based on MCs being either covalently or non-covalently attached to nucleic acid or protein scaffolds. For the latter, a more constant luminescence intensity is preferred as a marker of a tagged biomacromolecule, e.g., in live cell imaging. In the last part, counteracting effects on fluorescence originating upon aggregation will be elucidated which consist of (desired) slow-down of non-radiative relaxation channels of photoexcited MCs due to rigidification vs. reduced radiative rates due to co-facial stacking, leading to (undesired) H-type coupling with the concomitant decrease of oscillator strength for the lowest excitonic state. Here, we will highlight examples where the first process prevails, leading to emission enhancement, as demonstrated for solid state materials as well as self-assembled aggregates and foldamers in solution.
Acetylcholinesterase (AChE) remains one of the most extensively studied enzymatic targets in neuropharmacology due to its central role in cholinergic neurotransmission and its relevance in symptomatic cognitive disorders, toxicology, and neuromodulation. AChE terminates cholinergic neurotransmission by hydrolyzing acetylcholine, and its inhibition provides clinically established symptomatic relief in cholinergic dysfunction-associated pathological conditions. For any newly discovered ligand, the precise target binding mode often remains challenging, and unfortunately, the binding patterns of most reported compounds have not been experimentally resolved. However, recent advances in structural biology, particularly biomolecular crystallographic structures deposited in the Protein Data Bank, have significantly enriched our understanding of the active site of AChE and its interactions with diverse chemical classes of ligands. To this end, this article presents a comprehensive systematic analysis of 202 AChE-ligand complexes (1993-2025) since the first breakthrough, categorizing ligands by their core scaffolds or functional groups, including decamethonium, huprine, galanthamine, quinoline, huperzine, tacrine, pyridinium, sulphonamide, and quaternary amine derivatives. Crucial interactions with core residues of the binding pocket, such as hydrogen bonding, cation-π, carbon-π, π-π stacking, and van der Waals forces, primarily associated with the stabilization of AChE-ligand complexes, are discussed involving organisms like Tetronarce californica, Homo sapiens, and Mus musculus, emphasizing their role in inhibitory potency. All ligands are further evaluated using Lipinski's Rule of Five filters to assess drug-likeness and identify optimization strategies for improved bioavailability and pharmacokinetics. By integrating structural insights with ligand features, this article provides a comprehensive framework for the rational design and optimization of next-generation AChE modulators across neurological and toxicological conditions.
Bifacial perovskite solar cells (PSCs) generate electricity by absorbing light from both their front and rear sides. These PSCs are constructed by laminating two prefabricated half-cells into a bifacial device. However, insulating lamination layers can degrade adjacent layers and increase series resistance, thereby compromising device performance. Herein, we present an efficient lamination method for bifacial PSCs under low-temperature and low-pressure conditions. Specifically, a blend of poly(3,4-ethylenedioxythiophene):polystyrene sulfonate (PEDOT:PSS) and a hydroxyl-rich compound, d-sorbitol, is employed as a conductive adhesive layer. We incorporated d-sorbitol into PEDOT:PSS to provide adhesive character and enable lamination of the two substrates. We also found that hydrogen bonding between d-sorbitol and PSS reduces the Coulombic attraction between PEDOT and PSS. This promotes rearrangement of the PEDOT chains into a more closely packed structure with enhanced π-π stacking. These changes improve conductivity and surface uniformity. As a result, the conductive adhesion layer enables an intimate interconnection between the two laminated components of the laminated bifacial PSCs (LBPs). Notably, the optimal LBP exhibits a power conversion efficiency of 19.17% under 1-sun illumination and 27.54% at an albedo value of 0.5. Overall, this lamination strategy provides an effective approach to fabricate efficient bifacial PSCs under low-temperature and low-pressure conditions.