We present an improved scheme for constructing the border region within a hybrid quantum mechanics/molecular mechanics (QM/MM) embedded cluster approach for zeolites and covalent oxides that ensures proper modeling of adsorption complexes with QM regions of moderate size. The procedure employs a flexible orbital basis set on monovalent oxygen pseudoatoms at the boundary of the QM cluster and introduces a pseudopotential description without explicit representation of valence electrons for their immediate Si neighbors in the MM region. This novel QM/MM border scheme, implemented in the elastic polarizable environment method for polar covalent materials (covEPE), provides an accurate description of the local structure of zeolites and other silica based materials. We assessed the performance of the novel border scheme by comparing calculated and experimental results for structures, vibrational frequencies, and binding energies of CO adsorption complexes at bridging OH groups in zeolites with FAU and MFI structures. In addition, when modeling zeolite-supported metal clusters, the new approach implies considerably reduced corrections due to the basis set superposition error, compared to our previous scheme for treating the border region of the QM partition [J. Phys. Chem. B 2003, 107, 2228].
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Nutrients
December 2024
Faculty of Social and Humanities, WSB Merito University Gdansk, 80-266 Gdańsk, Poland.
The mechanisms linking eating attitudes to well-being and physical activity objectives have increasingly attracted the attention of researchers in recent years. This research is particularly significant in the context of the COVID-19 pandemic, which has profoundly disrupted eating habits, exercise routines, and psychosocial well-being across the globe. Additionally, these variables are influenced by cultural dimensions, such as individualism in Poland and collectivism in China.
View Article and Find Full Text PDFPlants (Basel)
January 2025
University of Gastronomic Sciences, Piazza Vittorio Emanuele II 9, 12042 Pollenzo, Italy.
This ethnobotanical study examines the traditional knowledge and usage patterns of wild plants in the western Alps, specifically within the Ubaye and Bellino Valleys, through a comparative analysis of data collected from 1983 (published in 1990) to 2024. Our study aims to assess the change in plant usage, species diversity, and the changing roles of plants in local traditions in the western Alpine mountain ecosystems. While the 1983 survey documented medicinal uses centered around pastoralist practices, the 2024 data highlight a notable increase in the use of synanthropic plants, now utilized both medicinally and as food.
View Article and Find Full Text PDFPlants (Basel)
December 2024
College of Forestry, Guizhou University, Guiyang 550025, China.
Changes in species' habitats provide important insights into the effects of climate change. , a critically endangered species endemic to karst ecosystems, has a highly restricted distribution and is a key biological resource. Despite its ecological importance, the factors influencing its habitat suitability and distribution remain poorly understood.
View Article and Find Full Text PDFPlant Dis
January 2025
Guizhou University, Guizhou University, Guiyang, Guiyang, Guizhou, China, 550025;
During a field study in the Baili Azalea Forest Area in Guizhou Province, China (27°12'N, 105°48'E) between May and July 2023, symptoms of leaf spot were observed on Franch. The incidence of leaf spot on leaves was about 12% in a field of 1 hm2, significantly reducing their ornamental and economic value. The affected leaves bore irregular, grey-white lesions with distinct dark brown borders, accompanied by black conidiomata.
View Article and Find Full Text PDFJ Clin Neurosci
January 2025
Department of Neurosurgery, The Royal Melbourne Hospital, Victoria, Australia; Department of Surgery, The University of Melbourne, Victoria, Australia. Electronic address:
Glioblastoma remains the most common and lethal primary malignant brain tumour, with high rates of recurrence and progression despite gross-total resection of the contrast-enhancing region based on T1-weighted MRI. There has been growing interest in exploring "supramaximal" resections that extend beyond contrast-enhancing borders, with initial retrospective data suggesting survival benefit, but there is currently no consensus definition. In this systematic review, we explore the evolution of supramaximal resection in glioblastoma, dissect the incongruencies in the literature regarding its definition, qualitatively appraise each definition and discuss the results of various studies that have explored its impacts on patient outcomes.
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