Metal-Metal Bonding in Tri-Actinide Clusters: A DFT Study of [AnCl] (z=1-6) and [AnClCp] (z=-2-+3; An=Ac, Th, Pa, U, Np, Pu).

The actinide-actinide bonding in tri-actinide clusters [An₃Cl₆] (An=Ac-Pu, z=1-6) and [An₃Cl₆Cp₃] (z=-2-+3; Cp=(η-CH)) is studied using density functional theory. We find 3-centre bonding similar to the tri-thorium cluster [{Th(η⁸-C₈H₈)(μ₃-Cl)₂}₃{K(THF)₂}₂], as we previously reported (Nature 2021, 598, 72-75). The population of 3-centre molecular orbitals (3c-MOs) by zero, one or two electrons correlates with shortening of the An-An bond lengths, which also decrease with increasing actinide atomic number, consistent with the contraction of the actinide valence atomic orbitals.

Actinide-Actinide Bonding: Electron Delocalisation and σ-Aromaticity in the Tri-Thorium Cluster [{Th(η -C H )(μ-Cl) } K ].

The tri-thorium cluster [{Th(η -C H )(μ -Cl) } {K(THF) } ] (Nature 2021, 598, 72-75) was reported to feature intriguing σ-aromatic bonding between the thorium atoms, a mode of metal-metal bonding unique in the actinide series. However, the presence of this bonding motif has since been challenged by others. Here, we computationally explore electron delocalisation in a molecular cluster fragment of [{Th(η -C H )(μ -Cl) } {K(THF) } ] and examine its responses to an applied magnetic field using a variety of methods.

An evolutionary perspective on genetic load in small, isolated populations as informed by whole genome resequencing and forward-time simulations.

Small populations are vulnerable to increased genetic load and drift that can lead to reductions in fitness and adaptive potential. By analyzing 66 individual whole genomes of Montezuma Quail (Cyrtonyx montezumae) from multiple populations, we illustrate how genetic load is dynamic over evolutionary time. We show that Montezuma Quail are evolving like a ring species, where the terminal extant populations from Arizona and Texas have been separated for ~16,500 years.

Actinium coordination chemistry: A density functional theory study with monodentate and bidentate ligands.

In the current study, the coordination chemistry of nine-coordinate Ac(III) complexes with 35 monodentate and bidentate ligands was investigated using density functional theory (DFT) in terms of their geometries, charges, reaction energies, and bonding interactions. The energy decomposition analysis with naturals orbitals for chemical valence (EDA-NOCV) and the quantum theory of atoms in molecules (QTAIM) were employed as analysis methods. Trivalent Ac exhibits the highest affinities toward hard acids (such as charged oxophilic donors, fluoride), so its classification as a hard acid is justified.

Detection of via integrated serological and molecular analyses in coyotes from Texas, United States.

Wild canids serve as reservoir for various vector-borne pathogens of veterinary and medical importance, including the canine heartworm, . In North and Central America, coyotes () may be a relevant reservoir host for heartworm transmission. The objective of this study was to determine the occurrence of in coyotes across Texas using integrated antigen detection test and molecular assays.

Assessing the Use of DNA Detection Platforms Combined with Passive Wind-Powered Spore Traps for Early Surveillance of Potato and Tomato Late Blight in Canada.

Quantitative PCR (qPCR), loop-mediated amplification (LAMP), and lateral flow strip-based recombinase polymerase amplification (RPA-LFS) assays were assessed for early detection of , the global causal agent of potato and tomato late blight, on passive wind-powered spore traps known as Spornados. Spore traps were deployed in potato and tomato fields during the 2018, 2019, and 2020 growing seasons in the provinces of Alberta, British Columbia, Manitoba, Prince Edward Island, and Ontario. All assays used DNA extracts from Spornado cassette membranes targeting the nuclear ribosomal internal transcribed spacer.

Modes of Micromolar Host-Guest Binding of β-Cyclodextrin Complexes Revealed by NMR Spectroscopy in Salt Water.

Multitopic supramolecular guests with finely tuned affinities toward widely explored cucurbit[]urils (CBs) and cyclodextrins (CDs) have been recently designed and tested as functional components of advanced supramolecular systems. We employed various spacers between the adamantane cage and a cationic moiety as a tool for tuning the binding strength toward CB7 to prepare a set of model guests with and values of (0.6-5.

Understanding tolerance for an invasive species: An investigation of hunter acceptance capacity for wild pigs (Sus scrofa) in Texas.

Invasive species and their establishment in new areas have significant impacts on the ecological, economic, and social well-being of our planet. Wild pigs (Sus scrofa) are one of the world's most formidable invasive species, particularly in the United States. They cause significant damage to agriculture and ecosystems, and can transmit diseases to livestock, wildlife, and people.

Density Functional Computations of Vibrational Circular Dichroism Spectra beyond the Born-Oppenheimer Approximation.

Transition-metal complexes provide rich features in vibrational circular dichroism (VCD) spectra, including significant intensity enhancements, and become thus useful in structural and functional studies of molecules. Quite often, however, the vibrational spectral bands are mixed with the electronic ones, and interpretation of such experiments is difficult. In the present study, we elaborate on the theory needed to calculate the VCD intensities beyond the Born-Oppenheimer (BO) approximation.

Prevalence of common tick-borne pathogens in white-tailed deer and coyotes in south Texas.

Determining which wildlife hosts are involved in the enzootic cycles of tick-borne diseases (TBD) enables enhanced surveillance and risk assessment of potential transmission to humans and domestic species. Currently, there is limited data to indicate which tick-borne pathogens (TBP) can infect coyotes. Additionally, limited surveillance data for white-tailed deer (WTD) in south Texas is available.

Dynamics of animal joint space use: a novel application of a time series approach.

Background: Animal use is a dynamic phenomenon, emerging from the movements of animals responding to a changing environment. Interactions between animals are reflected in patterns of joint space use, which are also dynamic. High frequency sampling associated with GPS telemetry provides detailed data that capture space use through time.

Molecular prevalence and ecoregion distribution of select tick-borne pathogens in Texas dogs.

Tick-borne diseases (TBD), caused by borrelial, rickettsial and babesial pathogens, are common across the United States and can cause severe clinical disease in susceptible hosts, such as domestic dogs. However, there are limited TBD molecular epidemiological reports for dogs in Texas, and none for the non-Lyme borrelial pathogen responsible for causing tick-borne relapsing fever (TBRF). Therefore, data to support the prevalence of TBRF in the canine population is inadequate.

Inadequate thermal refuge constrains landscape habitability for a grassland bird species.

Ecologists have long recognized the influence that environmental conditions have on abundance and range extent of animal species. We used the northern bobwhite (; hereafter bobwhite) as a model species for studying how microclimates serve as refuge against severe weather conditions. This species serves as an indicator or umbrella species for other sensitive ground-nesting, grassland obligate species.

Adjusting the input ultrasound image data and the atherosclerotic plaque detection in the carotid artery by the FOTOM system.

Stroke is the third most frequent cause of death. Specifically, ischemic stroke accounts for the largest group of this kind of cases. Despite all the advances in medical therapeutic methods, no methods that would reliably reduce mortality from ischemic stroke have been found.

[Analysis of a group of HIV positive women who gave birth in the Czech Republic].

Objective: An analysis of HIV positive women who gave birth between 1st January 1985 to 31st December 2006 in the Czech Republic.

Subject: A retrospective descriptive analysis.

Setting: Teaching Hospital Bulovka, 1st Faculty of Medicine, Charles University, Prague.

[Electrocoagulation--a curative method in the treatment of rectal carcinoma].

The authors analyze a group of 27 patients with carcinoma of the rectum who were treated in the authors' department in 1975-1990 by electrocoagulation. The authors emphasize the view of local treatment of rectal carcinoma in conjunction with modern findings on biological properties of this tumour and with regard to clinical results published in the world literature. The prerequisite of success of the method is high standard technical equipment of the department.