Generalized Coupled Cluster Theory for Ground and Excited State Intersections.

Coupled cluster theory in the standard formulation is unable to correctly describe conical intersections among states of the same symmetry. This limitation has restricted the practical application of an otherwise highly accurate electronic structure model, particularly in nonadiabatic dynamics. Recently, the intersection problem among the excited states was fully characterized and resolved.

Determining Minimum Energy Conical Intersections by Enveloping the Seam: Exploring Ground and Excited State Intersections in Coupled Cluster Theory.

Minimum energy conical intersections can be used to rationalize photochemical processes. In this Letter, we examine an algorithm to locate these structures that does not require the evaluation of nonadiabatic coupling vectors, showing that it minimizes the energy on hypersurfaces that envelop the intersection seam. By constraining the states to be separated by a small non-zero energy difference, the algorithm ensures that numerical artifacts and convergence problems of coupled cluster theory at conical intersections are not encountered during the optimization.

The fruit fly as a screening model for antiseizure medications.

Objective: Resistance to antiseizure medications (ASMs) is a major challenge in the treatment of patients with epilepsy. Despite numerous newly marketed ASMs, the proportion of drug-resistant people with epilepsy has not significantly decreased over the years. Therefore, novel and innovative seizure models for preclinical drug screening are highly desirable.

Evaluation of the Single Leg Stance Test for an Annual Preventative Physical Therapy Visit and the Effect of Education on the Perceived Value of Test Results as a Health Indicator.

Background And Purpose: A preventative model of physical therapy (PT) care to promote activity and minimize mobility loss with aging is not routine. Performance testing and patient education are recommended to increase the perceived value of results to inform health decision-making. This study evaluated (1) the Single Leg Stance (SLS) test for an annual visit based on a priori criteria and (2) the effect of education on the perceived value of SLS and walking speed test results as health indicators.

Plasticizer exposure in Germany from 1988 to 2022: Human biomonitoring data of 20 plasticizers from the German Environmental Specimen Bank.

The German Environmental Specimen Bank (ESB) annually archives 24-h urine samples since the early 1980s. In this study, we analyzed 420 of these samples from the years 2014 to 2022 for metabolites of 18 phthalates and two substitutes. We merged the new data with the data from previous measurement campaigns to a combined dataset of 1825 samples covering a 35-year period from 1988 to 2022 to investigate time trends, calculate daily intakes and perform an anti-androgenic mixture risk assessment.

Minirhizotron measurements can supplement deep soil coring to evaluate root growth of winter wheat when certain pitfalls are avoided.

Background: Root growth is most commonly determined with the destructive soil core method, which is very labor-intensive and destroys the plants at the sampling spots. The alternative minirhizotron technique allows for root growth observation throughout the growing season at the same spot but necessitates a high-throughput image analysis for being labor- and cost-efficient. In this study, wheat root development in agronomically varied situations was monitored with minirhizotrons over the growing period in two years, paralleled by destructive samplings at two dates.

Chiral polaritonics: cavity-mediated enantioselective excitation condensation.

Separation of the two mirror images of a chiral molecule, the enantiomers, is a historically complicated problem of major relevance for biological systems. Since chiral molecules are optically active, it has been speculated that strong coupling to circularly polarized fields may be used as a general procedure to unlock enantiospecific reactions. In this work, we focus on how chiral cavities can be used to drive asymmetry in the photochemistry of chiral molecular systems.

[Damage to doping victims of the GDR].

Background: Many former top GDR athletes are still suffering from the consequences of the GDR doping system, which has so far been dealt with by the sports historian Giselher Spitzer in particular with questionnaire surveys. The present study analyzes medical reports of n = 107 recognized GDR doping victims, categorizes the symptoms in analogy to Spitzer's survey and compares both surveys.

Method: All specialist reports, hospital and rehabilitation stay reports of the recognized doping victims (56 ♀ , 51 ♂ ) provided were reviewed, analyzed, adapted to Spitzer's previously known rubrication, presented descriptively, tabularly and graphically and statistically tested (e.

External quality assurance schemes (EQUASs) and interlaboratory comparison investigations (ICIs) for the human biomonitoring of aromatic amines in urine as part of the quality assurance programme under HBM4EU.

Exposure to aromatic amines may occur tobacco smoke, hair dyes or tattoo inks, but also in the workplace during certain manufacturing processes. As some aromatic amines are known or suspected carcinogens, human biomonitoring (HBM) is essential to assess their exposure. Aromatic amines were among the selected chemicals in HBM4EU, a European-wide project to harmonise and advance HBM within 30 European countries.

Photoinduced hydrogen dissociation in thymine predicted by coupled cluster theory.

The fate of thymine upon excitation by ultraviolet radiation has been the subject of intense debate. Today, it is widely believed that its ultrafast excited state gas phase decay stems from a radiationless transition from the bright ππ* state to a dark nπ* state. However, conflicting theoretical predictions have made the experimental data difficult to interpret.

Associations between sleep, energy balance, and obesity markers over 6 months in Black emerging adults-pilot study findings from the Sleep, Health Outcomes, and Body Weight (SHOW) study.

Insufficient sleep (short sleep duration and poor sleep quality) is associated with obesity risk. Emerging adults (ages 18-28 years) have a greater risk of excess weight gain and insufficient sleep, and these risks are higher in Black individuals. Using a measurement burst design, we assessed associations between sleep with energy balance components and obesity marker changes over 6 months in 15 Black emerging adults (12 females; age: 21 ± 2.

Chromosome-level genome assemblies and genetic maps reveal heterochiasmy and macrosynteny in endangered Atlantic Acropora.

Background: Over their evolutionary history, corals have adapted to sea level rise and increasing ocean temperatures, however, it is unclear how quickly they may respond to rapid change. Genome structure and genetic diversity contained within may highlight their adaptive potential.

Results: We present chromosome-scale genome assemblies and linkage maps of the critically endangered Atlantic acroporids, Acropora palmata and A.

The small membrane protein CcoS is involved in cofactor insertion into the cbb-type cytochrome c oxidase.

Respiratory complexes, such as cytochrome oxidases, are cofactor-containing multi-subunit protein complexes that are critically important for energy metabolism in all domains of life. Their intricate assembly strictly depends on accessory proteins, which coordinate subunit associations and cofactor deliveries. The small membrane protein CcoS was previously identified as an essential assembly factor to produce an active cbb-type cytochrome oxidase (cbb-Cox) in Rhodobacter capsulatus, but its function remained unknown.

A nanoengineered tandem nitroreductase: designing a robust prodrug-activating nanoreactor.

Nitroreductases are important enzymes for a variety of applications, including cancer therapy and bioremediation. They often require encapsulation to improve stability and activity. We focus on genetically encoded encapsulation of nitroreductases within protein capsids, like encapsulins.

Ribosome-inactivation by a class of widely distributed C-tail anchored membrane proteins.

Ribosome hibernation is a commonly used strategy that protects ribosomes under unfavorable conditions and regulates developmental processes. Multiple ribosome-hibernation factors have been identified in all domains of life, but due to their structural diversity and the lack of a common inactivation mechanism, it is currently unknown how many different hibernation factors exist. Here, we show that the YqjD/ElaB/YgaM paralogs, initially discovered as membrane-bound ribosome binding proteins in E.

Toward Polaritonic Molecular Orbitals for Large Molecular Systems.

A comprehensive understanding of electron-photon correlation is essential for describing the reshaping of molecular orbitals in quantum electrodynamics (QED) environments. The strong coupling QED Hartree-Fock (SC-QED-HF) theory tackles these aspects by providing consistent molecular orbitals in the strong coupling regime. The previous implementation, however, has significant convergence issues that limit the applicability.

Adducts of Lewis acidic stibanes with phosphane chalcogenides.

Starting from ClSbR (R = CF, 3,5-(CF)CH) and H(E)P(Bu) (E = O, S), we prepared the oxy- and sulphanediyl-bridged adducts RSb(Cl)-E-(H)P(Bu), which are stable against the elimination of HCl. The different electron-withdrawing substituents and chalcogen bridging units influence the size of the Sb-E-P angle. ClSb(CF) and BuSnH react to give HSb(CF), which seems to interact weakly with H(O)P(Bu) in solution as observed NMR.

Theory of Magnetic Properties in Quantum Electrodynamics Environments: Application to Molecular Aromaticity.

In this work, we present ab initio cavity quantum electrodynamics (QED) methods which include interactions with a static magnetic field and nuclear spin degrees of freedom using different treatments of the quantum electromagnetic field. We derive explicit expressions for QED-HF magnetizability, nuclear shielding, and spin-spin coupling tensors. We apply this theory to explore the influence of the cavity field on the magnetizability of saturated, unsaturated, and aromatic hydrocarbons, showing the effects of different polarization orientations and coupling strengths.

Cruciferous vegetables lower blood pressure in adults with mildly elevated blood pressure in a randomized, controlled, crossover trial: the VEgetableS for vaScular hEaLth (VESSEL) study.

Background: Higher cruciferous vegetable intake is associated with lower cardiovascular disease risk in observational studies. The pathways involved remain uncertain. We aimed to determine whether cruciferous vegetable intake (active) lowers 24-h brachial systolic blood pressure (SBP; primary outcome) compared to root and squash vegetables (control) in Australian adults with mildly elevated BP (SBP 120-160 mmHg inclusive).

Strong Coupling to Circularly Polarized Photons: Toward Cavity-Induced Enantioselectivity.

The development of new methodologies for the selective synthesis of individual enantiomers is still one of the major challenges in synthetic chemistry. Many biomolecules, and also many pharmaceutical compounds, are indeed chiral. While the use of chiral reactants or catalysts has led to substantial progress in the field of asymmetric synthesis, a systematic approach applicable to general reactions has still not been proposed.