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http://dx.doi.org/10.1186/s13195-024-01388-w | DOI Listing |
J Chem Phys
January 2025
Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense M, Denmark.
We present the theory and implementation of a fully variational wave function-density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this model as the multiconfigurational self-consistent on-top pair-density functional theory (MC-srPDFT) model. We have previously shown how the multiconfigurational short-range DFT (MC-srDFT) hybrid model can describe many multiconfigurational cases of any spin symmetry and also state-specific calculations on excited states [Hedegård et al.
View Article and Find Full Text PDFSoil contamination by heavy metals (HM) is a critical area of research. Traditional methods involving sample collection and lab analysis are effective but costly and time-consuming. This study explores whether geostatistical analysis with GIS and open data can provide a faster, more precise, and cost-effective alternative for HM contamination assessment without extensive sampling.
View Article and Find Full Text PDFJ Phys Chem B
January 2025
Single Molecule Analysis Group, Department of Chemistry, The University of Michigan, Ann Arbor, Michigan 48109, United States.
Single-molecule fluorescence resonance energy transfer (smFRET) has emerged as a pivotal technique for probing biomolecular dynamics over time at nanometer scales. Quantitative analyses of smFRET time traces remain challenging due to confounding factors such as low signal-to-noise ratios, photophysical effects such as bleaching and blinking, and the complexity of modeling the underlying biomolecular states and kinetics. The dynamic distance information shaping the smFRET trace powerfully uncovers even transient conformational changes in single biomolecules both at or far from equilibrium, relying on trace idealization to identify specific interconverting states.
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