A prominent hydrogen-related infrared absorption peak seen in many types of diamonds at 3107 cm(-1) has been the subject of investigation for many years. It is present in natural type-Ia material and can be introduced by heat-treating synthetic or CVD diamond. Based upon the most recent experimental data, it is thought that the defect giving rise to this vibrational mode is vacancy-related and is likely to contain nitrogen. Using first-principles simulations we present a VN3H model for the originating centre that simultaneously satisfies the different experimental observations including the strain response.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1088/0953-8984/26/14/145801 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Genome-wide identification and expression analysis of the WRKY gene family in Mikania micrantha.
BMC Genomics
January 2025
College of Biological Science and Food Engineering, Southwest Forestry University, Kunming, Yunnan Province, 650224, China.
Background: WRKY transcription factors (TFs) regulate plant responses to environmental stimuli and development, including flowering. Despite extensive research on different species, their role in the invasive plant Mikania micrantha remains to be explored. The aim of this study was to identify and analyze WRKY genes in M.
View Article and Find Full Text PDFDifferential gray matter correlates and machine learning prediction of abuse and internalizing psychopathology in adolescent females.
Sci Rep
January 2025
Department of Psychiatry, University of Wisconsin School of Medicine & Public Health, Madison, WI, USA.
Childhood abuse represents one of the most potent risk factors for the development of psychopathology during childhood, accounting for 30-60% of the risk for onset. While previous studies have separately associated reductions in gray matter volume (GMV) with childhood abuse and internalizing psychopathology (IP), it is unclear whether abuse and IP differ in their structural abnormalities, and which GMV features are related to abuse and IP at the individual level. In a pooled multisite, multi-investigator sample, 246 child and adolescent females between the ages of 8-18 were recruited into studies of interpersonal violence (IPV) and/or IP (i.
View Article and Find Full Text PDFInvestigating the causal pathways among psychopathological variables, cognitive impairment, and real-life functioning in people with schizophrenia.
Schizophrenia (Heidelb)
January 2025
Department of Psychiatry, University of Campania "Luigi Vanvitelli", 80138, Naples, Italy.
The present study aimed to investigate the causal relationships among cognitive impairment, psychopathology, and real-life functioning in a large sample of people with schizophrenia, using a data-driven causal discovery procedure based on partial ancestral graphs (PAGs). This method may provide additional insights for the identification of potential therapeutic targets to promote recovery in people with chronic schizophrenia. State-of-the-art instruments were used to assess the study variables.
View Article and Find Full Text PDFExploring transition states of protein conformational changes via out-of-distribution detection in the hyperspherical latent space.
Nat Commun
January 2025
Department of Chemistry, Theoretical Chemistry Institute, University of Wisconsin-Madison, Madison, WI, 53706, USA.
Identifying transitional states is crucial for understanding protein conformational changes that underlie numerous biological processes. Markov state models (MSMs), built from Molecular Dynamics (MD) simulations, capture these dynamics through transitions among metastable conformational states, and have demonstrated success in studying protein conformational changes. However, MSMs face challenges in identifying transition states, as they partition MD conformations into discrete metastable states (or free energy minima), lacking description of transition states located at the free energy barriers.
View Article and Find Full Text PDFIntroduction: Pediatric patients are more likely to experience medication-related errors and serious associated harms. The identification of high-risk medications (HRM) and their study in special populations, such as children with excess body weight (EBW), is a part of safety improvement strategies.
Objective: To generate, through a consensus technique structured by an interdisciplinary group of pediatricians and hospital pharmacists, an operational and updated list of HRM for hospital use in children over 2 years of age.
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!