We find the lattice spacing dependence of the eigenvalue density of the non-Hermitian Wilson Dirac operator in the ϵ domain. The starting point is the joint probability density of the corresponding random matrix theory. In addition to the density of the complex eigenvalues we also obtain the density of the real eigenvalues separately for positive and negative chiralities as well as an explicit analytical expression for the number of additional real modes.
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http://dx.doi.org/10.1103/PhysRevLett.108.022001 | DOI Listing |
J Comput Chem
January 2025
Physics Department and CICECO-Aveiro Institute of Materials, University of Aveiro, Aveiro, Portugal.
Lanthanide (Ln) tetrakis complexes, C[Ln(L)], are important for applications due to their high quantum yields, solubility, and stability. Their luminescent properties depend on the structure, particularly the coordination polyhedron, the assessment of computational methods for calculating their structures is paramount. Usually, this assessment uses the RMSD of distances in the [Ln(L)] complex or {LnO} polyhedron between crystallographic and calculated structures.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Research Unit of Structural Chemistry & Computational Biophysics, Leibniz-Forschungsinstitut für Molekulare Pharmakologie, Berlin 13125, Germany.
Density functional theory (DFT) calculations have emerged as a powerful theoretical toolbox for interpreting and analyzing the experimental nuclear magnetic resonance (NMR) spectra of chemical compounds. While DFT has been extensively used and benchmarked for isotropic NMR observables, the evaluation of the full chemical shielding tensor, which is necessary for interpreting residual chemical shift anisotropy (RCSA), has received much less attention, despite its recent applications in the structural elucidation of organic molecules. In this study, we present a comprehensive benchmark of carbon shielding anisotropies based on coupled cluster reference tensors taken from the NS372 benchmark data set.
View Article and Find Full Text PDFEnviron Monit Assess
December 2024
Department of Environmental Studies, North-Eastern Hill University, Shillong, Meghalaya, India.
In this study, we assessed the changes in the physical and chemical characteristics of the soil samples collected from the artisanal and small-scale limestone mining site in Sohra (Cherrapunjee), Meghalaya, by comparing them with the non-mining site. Eleven distinct soil parameters, namely pH, electrical conductivity (EC), texture (ST), moisture content (MC), bulk density (BD), total porosity (TP), water holding capacity (WHC), organic carbon (OC), total nitrogen (TN), available phosphorus (AP), and exchangeable potassium (EK), were evaluated seasonally (winter, pre-monsoon, and post-monsoon) for 2 years. The results showed that limestone mining has significantly affected the soil quality.
View Article and Find Full Text PDFMath Biosci Eng
October 2024
Computer and Information Science and Engineering Department, University of Florida, Gainesville, FL 32611, USA.
We present an individual-level probabilistic model to evaluate the effectiveness of two traditional control measures for infectious diseases: the isolation of symptomatic individuals and contact tracing (plus subsequent quarantine). The model allows us to calculate the reproduction number and the generation-time distribution under the two control measures. The model is related to the work of Fraser et al.
View Article and Find Full Text PDFMath Biosci Eng
November 2024
School of Mathematics and Physics, Yancheng Institute of Technology, Yancheng 224003, China.
A vegetation model composed of water and plants was proposed by introducing a weighted graph Laplacian operator into the reaction-diffusion dynamics. We showed the global existence and uniqueness of the solution via monotone iterative sequence. The parameter space of Turing patterns for plant behavior is obtained based on the analysis of the eigenvalues of the Laplacian of weighted graph, while the amplitude equation determining the stability of Turing patterns is obtained by weakly nonlinear analysis.
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