Isotope Effects on the Electronic Spectra of Ammonia from Ab Initio Semiclassical Dynamics.

Despite its simplicity, the single-trajectory thawed Gaussian approximation has proven useful for calculating the vibrationally resolved electronic spectra of molecules with weakly anharmonic potential energy surfaces. Here, we show that the thawed Gaussian approximation can capture surprisingly well even more subtle observables, such as the isotope effects in the absorption spectra, and we demonstrate it on the four isotopologues of ammonia (NH, NDH, NDH, and ND). The differences in their computed spectra are due to the differences in the semiclassical trajectories followed by the four isotopologues, and the isotope effects─narrowing of the transition band and reduction of the peak spacing─are accurately described by this semiclassical method.

Maladaptive personality traits in patients with recent-onset psychosis: A case-control study using the Personality Inventory for the DSM-5 (PID-5).

Background: The relationship between maladaptive personality traits and psychotic disorders in the early stages of disease has not been thoroughly investigated, even though it is essential for developing prevention and early intervention strategies.

Methods: The five domains and the 25 facets of the Personality Inventory for DSM-5 (PID-5) were compared between 102 patients with recent-onset psychosis (ROP) and 116 community subjects (C) with a general linear model including age and sex in the analyses. In addition, multiple linear regression models were used to identify which factors associated with the PID-5 domains in ROP, and correlation analyses were used to explore the relationship between personality traits.

The social dimensions of community delivery of intermittent preventive treatment of malaria in pregnancy in Madagascar, Mozambique, Nigeria and the Democratic Republic of the Congo.

Introduction: Intermittent preventive treatment in pregnancy with sulphadoxine pyrimethamine (IPTp) is a key malaria prevention strategy in sub-Saharan African countries. We conducted an anthropological study as part of a project aiming to evaluate a community-based approach to the delivery of IPTp (C-IPTp) through community health workers (CHWs) in four countries (the Democratic Republic of Congo, Madagascar, Mozambique and Nigeria), to understand the social context in order to identify key factors that could influence C-IPTp acceptability.

Methods: A total of 796 in-depth interviews and 265 focus group discussions were undertaken between 2018 and 2021 in the four countries with pregnant women, women of reproductive age, traditional and facility-based healthcare providers, community leaders, and relatives of pregnant women.

Risk factors for metabolic syndrome in individuals with recent-onset psychosis at disease onset and after 1-year follow-up.

Metabolic syndrome (MetS) is a cluster of parameters encompassing the most dangerous heart attack risk factors, associated with increased morbidity and mortality. It is highly prevalent in recent-onset psychosis (ROP) patients. In this pilot study, we evaluated MetS parameters (fasting glucose, high-density lipoprotein (HDL) cholesterol (HDL-c), fasting triglycerides, waist circumference, and systolic and diastolic blood pressure), clinical symptoms, pharmacological treatment, lifestyle, and inflammatory markers in 69 patients with ROP and 61 healthy controls (HCs).