Excellent convergence properties for the (aug-)cc-pVnZ-F12 basis set family, purpose-made for explicitly correlated calculations, are demonstrated with conventional wave function methods and Kohn-Sham density functional theory for various ground and excited-state calculations. Among the ground-state properties studied are dipole moments, covalent bond lengths, and interaction and reaction energies. For excited states, we looked at vertical excitation energies, UV absorption, and excited-state absorption spectra. Convergence is compared against the basis sets cc-pVnZ, def2-nVD, aug-pcseg-n, and nZaPa-NR. It is established that the cc-pVnZ-F12 family consistently yields results of n + 1 quality and better. Especially, the cc-pVDZ-F12 basis set is found to be a basis set of good cost vs performance trade-off.
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http://dx.doi.org/10.1063/5.0006871 | DOI Listing |
G3 (Bethesda)
January 2025
Infectious Disease Epidemiology and Analytics G5 Unit, Institut Pasteur, Université Paris Cité, Paris 75015, France.
Genetic studies of Plasmodium parasites increasingly feature relatedness estimates. However, various aspects of malaria parasite relatedness estimation are not fully understood. For example, relatedness estimates based on whole-genome-sequence (WGS) data often exceed those based on sparser data types.
View Article and Find Full Text PDFAJNR Am J Neuroradiol
January 2025
Department of Neurology, Cliniques Universitaires Saint-Luc, Université catholique de Louvain, Brussels, Belgium.
Purpose: Posterior fossa ring-enhancing lesions (PFREL) in the adult immunocompetent hosts pose a diagnostic challenge. We aimed to evaluate the spectrum of PFREL etiologies and propose a diagnostic algorithm.
Methods: This study involved a retrospective analysis of PFREL cases from our institution (January 2023 to April 2024) and a systematic literature review conducted using Embase and PubMed databases following the PRISMA 2020 guidelines.
Biochim Biophys Acta Mol Basis Dis
January 2025
State Key Laboratory of Oral & Maxillofacial Reconstruction and Regeneration, Key Laboratory of Oral Biomedicine Ministry of Education, Hubei Key Laboratory of Stomatology, School & Hospital of Stomatology, Wuhan University, China; Department of Cariology and Endodontology, School & Hospital of Stomatology, Wuhan University, China. Electronic address:
BRCA1/BRCA2-containing complex subunit 3 (BRCC3) has been proved to exert pro-inflammatory effect in various inflammatory diseases through different mechanisms, but its involvement in pulpitis remains unclear. This study aims to investigate the regulatory role and mechanisms of BRCC3 in modulating dental pulp cell inflammation and pulpitis progression. The expression of BRCC3 was observed to be elevated in human/mouse pulpitis samples and lipopolysaccharide-stimulated human dental pulp cells (hDPCs).
View Article and Find Full Text PDFCancer Nurs
January 2025
Authors' Affiliation: Centre for Community Health and Wellbeing, The University of Queensland, Springfield, Queensland, Australia.
Background: Cancer and its physiological and psychological effects are well defined, but how these factors impact health system navigation for people living with cancer (PLWC) is lacking.
Objective: To develop a theory explaining how PLWC navigate health systems to meet their health and well-being needs.
Methods: This study used multi-grounded theory to explain how PLWC navigate health systems to meet their needs.
Discov Oncol
January 2025
Department of General Surgery, The First Affiliated Hospital of Anhui Medical University, Hefei, 230000, China.
Aim: To construct a predictive model based on the LODDS stage established for patients with late-onset colon adenocarcinoma to enhance survival stratification.
Methods: Late-onset colon adenocarcinoma data were obtained from the public database. After determining the optimal LODDS truncation value for the training set via X-tile software, we created a new staging system by integrating the T stage and M stage.
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