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Understanding the structure of metal-ligand complexes is essential for catalyst design, materials development, and biochemical modeling. Metal carbonyls are especially relevant due to their diverse structures and electronic features. Here, we benchmarked seventeen density functionals (B3LYP, BP86, CAM–B3LYP, M06, M06L, PBE, PBE0, r2SCAN, r2SCAN–3c, revPBE, revTPSS, RPBE, TPSS, TPSS0, TPSSh, (Formu
One of the most interesting features of nuclei is the process by which specific configurations, manifest as collective rotational bands at intermediate spin values, gradually lose their collectivity and terminate in a non-collective state at the maximum spin which can be built within the configuration. Recent advances in both experiment and theory allow the study of this nuclear structure feature
Creating thermally stable collagen mimetic peptides (CMPs) is a persistent challenge. Nature leverages covalent crosslinkings to stabilize collagen's signature triple helical tertiary structure and higher-order assemblies. Herein, crosslinkings between levodopa (Dopa) and lysine can covalently stabilize the triple helix in CMPs is demonstrated. Since alkaline conditions catalyze the oxidation of t
Issues of quality, value, and merit are perpetually lively and contentious in scientific and academic work, and research on evaluation panels have shown that organizational constraints and the methods of evaluation used, whether well-motivated or adopted ad hoc, have enormous influence on outcomes. But while previous studies have highlighted the influence exerted by particular methods of evaluatio
There are a plethora of methods for solving the classical multi-label document classification problem. However, when it comes to deployment and usage in an industry setting, most if not all the contemporary approaches fail to address some of the vital aspects or requirements of an ideal solution: i) ability to operate on variable-length texts or rambling documents, ii) catastrophic forgetting prob
Amyloid-β (Aβ) positron emission tomography (PET) imaging and cerebrospinal fluid (CSF) biomarkers are now established tools in the diagnostic workup of patients with Alzheimer's disease (AD), and their use is anticipated to increase with the introduction of new disease-modifying therapies. Although these biomarkers are comparable alternatives in research settings to determine Aβ status, biomarker
Molecular subtyping of pulmonary large-cell neuroendocrine carcinoma (LCNEC) based on retinoblastoma protein (pRb) expression may influence systemic treatment decisions. Current histomorphologic assessments of hematoxylin and eosin–stained tissue samples cannot reliably differentiate LCNEC molecular subtypes. This study explores the potential of deep learning (DL) to identify histologic patterns t
Global policies, legislation, and eco-friendly initiatives have induced the steel industry to integrate sustainable development approaches. Sustainability requires all phases from raw material sourcing to transportation to waste and carbon footprint elimination—yielding positive effects. This research employs a two-step approach in sustainability. The first phase entails conducting a systematic li
The increasing global concern for greenhouse gas emissions has led to a fast pace in the transition away from fossil fuels in the transport sector. The share of electric passenger cars is increasing quickly, introducing new loads on the power grid. These loads primarily appear at the distribution grid level, where most of the charging occurs in the form of overnight charging at home. Although the
α-Synuclein is a synaptic protein that accumulates primarily in synucleinopathies and secondarily in certain lysosomal storage disorders. However, its physiological roles in health and disease are not fully understood. In part, this has been hampered by the inability to visualize α-synuclein and its cellular localization, due to the lack of specific antibodies and faithful reporters. Here, we used
Introduction Distinguishing between homicide and suicide in cases of single stab injuries to the trunk can be challenging, particularly in the absence of clear contextual information. This study aims to address this issue by developing the MODSIT score (Manner of Death in Stab Injuries to the Trunk)—an evidence-based scoring system designed to standardise forensic manner of death assessments. Meth
Which of the many available theories of consciousness should a newcomer to the field choose? We consider possible ways to deal with this conundrum. We argue that convergence of theories is unlikely. Next, we consider ways comparing theories highlighting significant issues with existing endeavors in this regard. Given the nature of the field, presumably empirical support has a critical role to play
DNA-encoded chemical libraries (DECLs) have become integral to early-stage drug discovery, yielding active compounds and extensive labeled datasets for machine learning (ML)-based prediction of bioactive molecules. However, the information content of DECL selection data remains scarcely explored. This study systematically investigates for the first time the prevalence of false negatives and the in
This paper presents a novel convolutional neural network (CNN)-based control chart for detecting localized and subtle speckle shifts (displacements) in the images. To enhance detection accuracy, especially in detecting localized and simultaneous shifts, we design a custom CNN architecture and utilize a training methodology. Moreover, instead of inputting the entire images, we divide them into equa
Free use and redistribution of data (i.e., Open Data) increases the reproducibility, transparency, and pace of aquatic sciences research. However, barriers to both data users and data providers may limit the adoption of Open Data practices. Here, we describe common Open Data challenges faced by data users and data providers within the aquatic sciences community (i.e., oceanography, limnology, hydr
The Middle Darriwilian Isotopic Carbon Excursion (MDICE) is one of the globally recognized positive excursions in carbon isotope chemostratigraphy, but mainly documented by δ13Ccarb data in previous research. In this paper, new stable organic carbon isotope data (δ13Corg) are presented from the Hule-1 core from the southern Anhui Province of southern China. The core constitutes an Ordovician silic
The rapid progression of the electrification of road transport in many countries urges the need to make informed decisions on the location and size of the required charging infrastructure. This paper’s main contribution is a novel method to position fast-charging stations based on the transportation energy demand and to evaluate the performance of such charging infrastructure. Depending on their r
This paper describes measurements of the transverse momentum spectra of W and Z bosons produced in proton–proton collisions at centre-of-mass energies of s=5.02 TeV and s=13 TeV with the ATLAS experiment at the Large Hadron Collider. Measurements are performed in the electron and muon channels, W→ℓν and Z→ℓℓ (ℓ=e or μ), and for W events further separated by charge. The data were collected in 2017
