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.