http://hdl.handle.net/10453/35207 2026-11-04T03:26:54Z http://hdl.handle.net/10453/197284 Title: A comprehensive Hirshfeld and iterative-Hirshfeld dataset for 5080 inorganic materials from first-principles calculations Authors: Su, T; Li, M; Wang, X; Hu, S; Zhang, TY Abstract: Atomic charge descriptors are widely used to interpret chemical bonding, quantify charge transfer, and construct data-driven models for inorganic materials. This data article describes a first-principles dataset containing Hirshfeld and iterative-Hirshfeld outputs for 5080 inorganic materials, corresponding to 31,288 atomic sites and 77 chemical elements. For each material, the database stores the atomic structure, Materials Project identifier, calculation metadata, standard Hirshfeld charges, iterative Hirshfeld charges, Hirshfeld relative volumes, and iterative-Hirshfeld relative volumes. The data were generated using density-functional theory calculations in VASP with a consistent local-density-approximation setup, a 500 eV plane-wave cutoff, 0.25 inverse angstrom k-point spacing, and an electronic convergence threshold of 1e-6 eV. The dataset is distributed as an ASE database with accompanying JSON statistics, analysis scripts, figures, and a Flask-based web interface. It can support charge-transfer analysis, benchmarking of charge-partitioning methods, and charge-informed machine-learning workflows in which atomic populations, charge-transfer magnitudes, or volume descriptors are used as features for materials-property prediction. 2026-08-01T00:00:00Z http://hdl.handle.net/10453/197193 Title: A Branch Group With Unsolvable Conjugacy Problem Authors: Bishop, A; Schesler, E Abstract: Abstract We prove that every finitely generated residually finite group $G$ can be embedded in a finitely generated branch group $\Gamma $ such that two elements in $G$ are conjugate in $G$ if and only if they are conjugate in $\Gamma $. As an application we construct a finitely generated branch group with solvable word problem and unsolvable conjugacy problem and thereby answer a question of Bartholdi, Grigorchuk, and Šuniḱ. 2026-04-01T00:00:00Z http://hdl.handle.net/10453/197097 Title: The immune-modulatory potential of helminth-derived proteins in cellular models of inflammation: a systematic review with cross-study quantitative data analysis. Authors: Stucke, S; Feeney, A; Lalor, R; Donnelly, S; Dalton, JP; McKernan, D; Dowd, E Abstract: Helminths are parasitic worms that secrete a plethora of immune regulatory molecules which allow them to moderate inflammatory responses by their host's immune system to ensure their survival within the host. This ability to drive a compatible existence with their host has led to research into the potential therapeutic effects of helminth-derived molecules the regulation of overactive immune and inflammatory responses in a wide variety of diseases. This systematic review with cross-study quantitative data analysis aims to synthesize the published data on helminth-derived immunomodulatory peptides/polypeptides/proteins (HDIPs) with a focus on determining the extent to which they modulate the inflammatory response in in vitro cellular models of inflammation. In accordance with PRISMA 2020 guidelines, a predefined systematic search of the PubMed, Web of Science and Medline databases identified relevant studies published up to September 2025, and 79 articles were included after screening. We found that most published studies used LPS or Concanavalin A stimulated macrophages, peripheral blood mononuclear cells or dendritic cells as the cellular model of inflammation. Twenty helminth species from which > 60 isolated HDIPs were derived were tested in these models, with the nematodes, Haemonchus contortus and Acanthocheilonema viteae, and the trematode, Fasciola hepatica, the most explored species. A common property of these molecules was the ability to significantly reduce the expression or production of pro-inflammatory cytokines such as IL-12, IL-1β, IL-6 and TNF, and significantly increase the expression or production of anti-inflammatory cytokines such as IL-10, TGFβ and IL-4. The effects on other cytokines, including IFNγ which is known to have both pro- and anti-inflammatory effects, were less consistent, with HDIPs either decreasing or increasing the levels of this cytokine. This systematic review with cross-study quantitative data analysis synthesizes the existing literature in this field and shows that the HDIPs secreted by several helminth species have consistently demonstrated effects though modification of cytokine levels and, as such, have therapeutic potential in conditions in which overactive immune and inflammatory responses play a pathogenic role. 2026-03-04T00:00:00Z http://hdl.handle.net/10453/197078 Title: Estimating global bee species richness and taxonomic gaps. Authors: Dorey, JB; Gilpin, A-M; Johnston, NP; Esquerré, D; Hughes, AC; Ascher, JS; Orr, MC Abstract: Robust species richness estimates are critical for meaningful conservation prioritisation, understanding ecosystem resilience, and studying evolutionary processes. Yet, they remain elusive even for some of the best-studied groups and regions. As keystone pollinators, bees are crucial for the maintenance of healthy ecosystems, yet rigorous estimates of their species richness are lacking. Here, we statistically estimate global, continental, and country lower bounds of bee species richness. Globally, we estimate 24,705-26,164 bee species, an 18-25% increase, representing at least 32-45 years of taxonomic research. We estimate particularly high undescribed biodiversity from Asia, Africa, and the Americas. We find that taxonomic gaps are correlated with gross domestic product per capita (GDPc), observed species richness, number of occurrence records, and completeness of occurrence databases. Our statistical R-package framework will progress our understanding of lesser-known groups, downstream consensus, and mobilise existing occurrence datasets to quantitatively estimate species richness on global scales. 2026-02-24T00:00:00Z