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Knowledge of the decomposition of vertebrate animals has advanced considerably in recent years and revealed complex interactions among biological and environmental factors that affect rates of decay. Yet this complexity remains to be fully incorporated into research or models of the postmortem interval (PMI). We suggest there is both opportunity and a need to use recent advances in decomposition theory to guide forensic research and its applications to understanding the PMI. Here we synthesise knowledge of the biological and environmental factors driving variation in decomposition and the acknowledged limitations among current models of the PMI. To guide improvement in this area, we introduce a conceptual framework that highlights the multiple interdependencies affecting decay rates throughout the decomposition process. Our framework reinforces the need for a multidisciplinary approach to PMI research, and calls for an adaptive research cycle that aims to reduce uncertainty in PMI estimates via experimentation, modelling, and validation.
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http://dx.doi.org/10.1007/s00414-023-03060-8 | DOI Listing |
J Phys Chem A
December 2024
DTU Chemistry, Technical University of Denmark, Kemitorvet Bldg. 206, 2800 Kgs., Lyngby 2800, Denmark.
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear combinations of crystalline Gaussian-type orbitals and, as such, capable of exposing local features within periodic electronic structures in a more intuitive and robust manner than alternatives based on the spatial distribution of atomic basis functions alone. Early decomposed cohesive energies of both molecular polymers and different crystalline polymorphs demonstrate how the atomic properties yielded by our theory convincingly align with the expected charge polarization in these systems, also whenever partial charges and Madelung energies may lend themselves somewhat ambiguous to interpretation.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
December 2024
Saarland University, Coordination Chemistry, Campus C 4.1, 66123, Saarbrücken, GERMANY.
We report hitherto elusive side-on η2-bonded palladium(0) carbonyl (anthraquinone, benzaldehyde) and arene (benzene, hexa-fluorobenzene) palladium(0) complexes and present the catalytic hydrodefluorination of hexafluorobenzene by cyclohexene. The comparison with respective cyclohexene, pyridine and tetrahydrofuran complexes reveals that the experimental ligand binding strengths follow the order THF < C6H6 < C6F6 < cyclohexene < pyridine < benzaldehyde < anthraquinone. To understand this surprising order, the complexes' electronic structures were elucidated by nuclear magnetic resonance (NMR), single crystal X-Ray diffraction (sc-XRD), ultraviolet/visible (UV/Vis) electronic absorption, infrared (IR) vibrational, Pd L3-edge X-ray absorption (XAS), and X-ray photoelectron (XP) spectroscopic techniques, complemented by Density Functional Theory (DFT) calculations including energy decomposition (EDA-NOCV) and effective oxidation state (EOS) analyses.
View Article and Find Full Text PDFInorg Chem
December 2024
Department of Chemistry, University of Manitoba, Winnipeg, Manitoba, R3T 2N2, Canada.
Trivalent actinide expanded porphyrin complexes have been of synthetic interest since the isolation of the series of trivalent lanthanide texaphyrin complexes in 1992, however, synthesis of these actinide-based complexes has not yet been achieved. In this work, a computational study with relativistic density functional theory was performed to determine how trivalent actinide ions (Ac through Lr) interact with Schiff base expanded porphyrin macrocycles in a methanol solvent as an alternate pathway to stabilization. A thorough analysis of structural parameters, electronic structure, stability of microsolvation environments, and relative binding energies provided insight into the most stable structures.
View Article and Find Full Text PDFBMC Bioinformatics
December 2024
School of Software, Henan University of Engineering, Zhengzhou, Henan, China.
Background: Using information measures to infer biological regulatory networks can capture nonlinear relationships between variables. However, it is computationally challenging, and there is a lack of convenient tools.
Results: We introduce Informeasure, an R package designed to quantify nonlinear dependencies in biological regulatory networks from an information theory perspective.
ACS Sens
December 2024
Key Laboratory of Biorheological Science and Technology, Ministry of Education, College of Bioengineering, Chongqing University, Chongqing 400044, PR China.
Timely monitoring of circulating tumor DNA (ctDNA) in serum is meaningful for personalized diagnosis and treatment for lung cancer. Cheap and efficient point-of-care testing (POCT) has emerged as a promising method, especially in a low-resource setting. Herein, (i) a 3D pop-up paper-based POCT device was designed and manufactured via a cheap method; it was used for saving time and efficiently building a biosensor; (ii) a novel cobalt boride nanosheet (CoB NS) nanozyme with abundant groups was used for POCT dual-mode signal transduction and then a portable smartphone/pressure meter to readout; (iii) a user-friendly smartphone app was fabricated for achieving more convenient POCT.
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