Strain Effects on the Adsorption of Water on Cerium Dioxide Surfaces and Nanoparticles: A Modeling Outlook.

Nanocrystalline ceria exhibits significant redox activity and oxygen storage capacity. Any factor affecting its morphology can tune such activities. Strain is a promising method for controlling particle morphology, whether as core@shell structures, supported nanoparticles, or nanograins in nanocrystalline ceria.

Composition-dependent morphologies of CeO nanoparticles in the presence of Co-adsorbed HO and CO: a density functional theory study.

Catalytic activity is affected by surface morphology, and specific surfaces display greater activity than others. A key challenge is to define synthetic strategies to enhance the expression of more active surfaces and to maintain their stability during the lifespan of the catalyst. In this work, we outline an approach, based on density functional theory, to predict surface composition and particle morphology as a function of environmental conditions, and we apply this to CeO nanoparticles in the presence of co-adsorbed HO and CO as an industrially relevant test case.

Fragment contribution models for predicting skin permeability using HuskinDB.

Mathematical models to predict skin permeation tend to be based on animal derived experimental data as well as knowing physicochemical properties of the compound under investigation, such as molecular volume, polarity and lipophilicity. This paper presents a strikingly contrasting model to predict permeability, formed entirely from simple chemical fragment (functional group) data and a recently released, freely accessible human (i.e.

Infrared and Raman Diagnostic Modeling of Phosphate Adsorption on Ceria Nanoparticles.

Cerium dioxide (CeO; ceria) nanoparticles (CeNPs) are promising nanozymes that show a variety of biological activity. Effective nanozymes need to retain their activity in the face of surface speciation in biological environments, and characterizing surface speciation is therefore critical to understanding and controlling the therapeutic capabilities of CeNPs. In particular, adsorbed phosphates can impact the enzymatic activity exploited to convert phosphate prodrugs into therapeutics and also define the early stages of the phosphate-scavenging processes that lead to the transformation of active CeO into inactive CePO.

A Review of Key Properties of Thermoelectric Composites of Polymers and Inorganic Materials.

This review focusses on the development of thermoelectric composites made of oxide or conventional inorganic materials, and polymers, with specific emphasis on those containing oxides. Discussion of the current state-of-the-art thermoelectric materials, including the individual constituent materials, i.e.

Evaluating the Test Validity of the Comprehensive Assessment of Psychopathic Personality Symptom Rating Sale (CAPP SRS).

The Comprehensive Assessment of Psychopathic Personality Symptom Rating Scale (CAPP SRS) is a relatively new measure of psychopathic personality disorder (PPD) based on the CAPP concept map of psychopathy. To investigate the CAPP SRS, we identified the most plausible formal test structure for the test using the framework proposed by Slaney and Maraun, identified an appropriate quantitative characterization of that test structure, and then statistically evaluated it based on analysis of CAPP SRS data collected from a multisite sample of 314 adult male correctional offenders and secure hospital patients in Scotland and England. Overall, the CAPP SRS survived falsification when observed test data were compared to expectations based on the unidimensional monotone latent variable or UMLV model of Holland and Rosenbaum.

Unraveling the Impact of Graphene Addition to Thermoelectric SrTiO and La-Doped SrTiO Materials: A Density Functional Theory Study.

We present a detailed theoretical investigation of the interaction of graphene with the SrO-terminated (001) surface of pristine and La-doped SrTiO. The adsorption of graphene is thermodynamically favorable with interfacial adsorption energies of -0.08 and -0.

Factor structure of the Comprehensive Assessment of Psychopathic Personality-Self-Report (CAPP-SR) in community and offender samples.

The Comprehensive Assessment of Psychopathic Personality-Self-Report (CAPP-SR) is a recent operationalization of the CAPP model, which conceptualizes psychopathy in terms of 33 symptoms that can be thematically organized according to six theoretical domains. The current study examined the higher order factor structure of the CAPP-SR symptom scales in community, university, and offender samples derived from three separate countries. Exploratory factor analysis (EFA) indicated that a three-factor model (Antagonism/Meanness, Disinhibition, and Fearless Grandiosity) was optimal in a large population-representative U.

Comparison between the Psychopathy Checklist-Revised and the Comprehensive Assessment of Psychopathic Personality in a representative sample of Spanish prison inmates.

In the field of psychopathy, there is an ongoing debate about the core traits that define the disorder, and that therefore must be present to some extent in all psychopaths. The main controversy of this debate concerns criminal behaviour, as some researchers consider it a defining trait, while others disagree. Using a representative sample of 204 Spanish convicted inmates incarcerated at the Pereiro de Aguiar Penitentiary in Ourense, Spain, we tested two competing models, the Psychopathy Checklist-Revised (PCL-R), which includes criminal behaviour items, versus the Comprehensive Assessment of Psychopathic Personality (CAPP), which does not.

Development and initial validation of the Comprehensive Assessment of Psychopathic Personality-Self-Report (CAPP-SR).

The Comprehensive Assessment of Psychopathic Personality (CAPP; Cooke, Hart, Logan, & Michie, 2012) is a concept map that entails 33 personality traits; it integrates historical and contemporary conceptualizations and operationalizations of psychopathy. The current project sought to develop and validate a self-report inventory to operationalize this concept map. Study 1 reported on the development of a CAPP Self-Report (CAPP-SR) inventory using expert ratings to select items for an experimental version.

An examination of Psychopathy Checklist-Revised latent factor structure via exploratory structural equation modeling.

The Psychopathy Checklist-Revised (PCL-R; Hare, 1991, 2003) is widely used in clinical and forensic practice. Its latent factor structure has been subject to debate and controversy for almost 40 years. Various principal component and factor models have been proposed.

Novel validity evidence of the Psychopathy Checklist- Revised (PCL-R) in a representative sample of Spanish inmates.

Psychopathy Checklist-Revised (PCL-R) validation studies have been conducted mainly in non representative samples of North American adult male serious offenders. Research in other samples is needed to test the generalizability of PCL-R construct validity. PCL-R psychometric properties and construct validity were evaluated in a representative sample of 204 Spanish sentenced inmates.

Clinician ratings of the Comprehensive Assessment of Psychopathic Personality (CAPP) in a representative sample of Spanish prison inmates: New validity evidence.

The Comprehensive Assessment of Psychopathic Personality (CAPP) is a concept map of psychopathic personality disorder (PPD). The CAPP- Institutional Rating Scale (IRS) is a tool designed to assess CAPP symptoms in institutional settings. The CAPP contains 33 personality traits organized in six domains: attachment, behavioural, cognitive, dominance, emotional and self.

Photochemistry of [Ru(pytz)(btz)2](2+) and Characterization of a κ(1)-btz Ligand-Loss Intermediate.

We report the synthesis, characterization, and photochemical reactivity of the triazole-containing complex [Ru(pytz)(btz)2](2+) (1, pytz = 1-benzyl-4-(pyrid-2-yl)-1,2,3-triazole, btz = 1,1'-dibenzyl-4,4'-bi-1,2,3-triazolyl). The UV-vis absorption spectrum of 1 exhibits pytz- and btz-centered (1)MLCT bands at 365 and 300 nm, respectively. Upon photoexcitation, acetonitrile solutions of 1 undergo conversion to the ligand-loss intermediate, trans-[Ru(pytz)(κ(2)-btz)(κ(1)-btz)(NCMe)](2+) (2, Φ363 = 0.

Ferrous Iron Binding Key to Mms6 Magnetite Biomineralisation: A Mechanistic Study to Understand Magnetite Formation Using pH Titration and NMR Spectroscopy.

Formation of magnetite nanocrystals by magnetotactic bacteria is controlled by specific proteins which regulate the particles' nucleation and growth. One such protein is Mms6. This small, amphiphilic protein can self-assemble and bind ferric ions to aid in magnetite formation.

25-Hydroxyvitamin D C3-epimer is universally present in neonatal Western Australian samples but is unlikely to contribute to diagnostic misclassification.

Background: The presence of C3-epimer (C-3-epi-25-hydroxyvitamin D) in infant serum may complicate 25-hydroxyvitamin D (25(OH)D) measurement when using liquid chromatography tandem mass spectrometry assays that do not separately measure the epimer. We measured the concentration of C3-epi-25(OH)D in neonatal samples in Western Australian using umbilical cord blood samples and a liquid chromatography tandem mass spectrometry assay that separately quantifies 25(OH)D and C3-epi-25(OH)D.

Methods: A total of 120 anonymized cord blood samples were analysed using a liquid chromatography tandem mass spectrometry assay that utilizes two CSH fluoro-phenyl columns in series.

Psychometric properties of the Hare Psychopathy Checklist-Revised (PCL-R) in a representative sample of Canadian federal offenders.

The Hare Psychopathy Checklist-Revised (PCL-R; Hare, 2003) is a commonly used psychological test for assessing traits of psychopathic personality disorder. Despite the abundance of research using the PCL-R, the vast majority of research used samples of convenience rather than systematic methods to minimize sampling bias and maximize the generalizability of findings. This potentially complicates the interpretation of test scores and research findings, including the "norms" for offenders from the United States and Canada included in the PCL-R manual.

Phage display selected magnetite interacting Adhirons for shape controlled nanoparticle synthesis.

Adhirons are robust, well expressing, peptide display scaffold proteins, developed as an effective alternative to traditional antibody binding proteins for highly specific molecular recognition applications. This paper reports for the first time the use of these versatile proteins for material binding, and as tools for controlling material synthesis on the nanoscale. A phage library of Adhirons, each displaying two variable binding loops, was screened to identify specific proteins able to interact with [100] faces of cubic magnetite nanoparticles.

Domains of psychopathy: evaluating the structure of a lexical model of psychopathic personality disorder.

This study examines the structure of the Comprehensive Assessment of Psychopathic Personality (CAPP) from a card sort perspective. The CAPP is a lexically based construct map of psychopathy comprising 33 symptoms organized by its developers into 6 broad functional domains of personality (i.e.

A Prototypicality Validation of the Comprehensive Assessment of Psychopathic Personality (CAPP) Model Spanish Version.

The Comprehensive Assessment of Psychopathic Personality (CAPP) is a newly developed, lexically based, conceptual model of psychopathy. The content validity of the Spanish language CAPP model was evaluated using prototypicality analysis. Prototypicality ratings were collected from 187 mental health experts and from samples of 143 health professionals and 282 community residents.

Crystal engineering of zeolites with graphene.

Achieving control over the morphology of zeolite crystals at the nanoscale is crucial for enhancing their performance in diverse applications including catalysis, sensors and separation. The complexity and sensitivity of zeolite synthesis processes, however, often make such control both highly empirical and difficult to implement. We demonstrate that graphene can significantly alter the morphology of titanium silicalite (TS-1) particles, in particular being able to reduce their dimensions from several hundreds to less than 10 nm.

Cross-language consistency of the Comprehensive Assessment of Psychopathic Personality (CAPP) model.

This study is the first to our knowledge to examine the cross-language consistency across the original version of the Comprehensive Assessment of Psychopathy (CAPP) and a translated version. The CAPP is a lexically based construct map of psychopathy comprising 33 symptoms from 6 broad domains of personality functioning. English-language CAPP prototypicality ratings from 124 mental health workers were compared with ratings from 211 Norwegian mental health workers using the Norwegian translation.

Steric control of the formation of dinuclear double helicate and dinuclear meso-helicate assemblies.

We describe a ligand system that forms either a dinuclear double helicate or a dinuclear double mesocate dependent upon the size of the metal ion or the steric bulk of the ligand strand.

Another look at the (im-)precision of individual risk estimates made using actuarial risk assessment instruments.

We investigated the precision of individual risk estimates made using actuarial risk assessment instruments (ARAIs) by discussing some major conceptual issues and then illustrating them by analyzing new data. We used a standard multivariate statistical procedure, logistic regression, to create a new ARAI based on data from a follow-up study of 90 adult male sex offenders. We indexed predictive precision at the group level using confidence intervals for group mean probability estimates, and at the individual level using prediction intervals for individual probability estimates.