Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange.

The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials and chemical data. Since the first release of the OPTIMADE specification (v1.0), the API has undergone significant development, leading to the v1.

High-Throughput Search for Triplet Point Defects with Narrow Emission Lines in 2D Materials.

We employ a first-principles computational workflow to screen for optically accessible, high-spin point defects in wide band gap, two-dimensional (2D) crystals. Starting from an initial set of 5388 point defects, comprising both native and extrinsic, single and double defects in ten previously synthesized 2D host materials, we identify 596 defects with a triplet ground state. For these defects, we calculate the defect formation energy, hyperfine (HF) coupling, and zero-field splitting (ZFS) tensors.

Efficient first principles simulation of electron scattering factors for transmission electron microscopy.

Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These typically use the independent atom approximation that neglects bonding effects, which may, however, be measurable and of physical interest.

Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard⁻Jones Parameters for Water and to Study Solvation of TiO₂ Nanoparticles.

Metal oxide nanoparticles (NPs) are regarded as good candidates for many technological applications, where their functional environment is often an aqueous solution. The correct description of metal oxide electronic structure is still a challenge for local and semilocal density functionals, whereas hybrid functional methods provide an improved description, and local atomic function-based codes such as CRYSTAL17 outperform plane wave codes when it comes to hybrid functional calculations. However, the computational cost of hybrids are still prohibitive for systems of real sizes, in a real environment.

Cooperative targeting of melanoma heterogeneity with an AXL antibody-drug conjugate and BRAF/MEK inhibitors.

Intratumor heterogeneity is a key factor contributing to therapeutic failure and, hence, cancer lethality. Heterogeneous tumors show partial therapy responses, allowing for the emergence of drug-resistant clones that often express high levels of the receptor tyrosine kinase AXL. In melanoma, AXL-high cells are resistant to MAPK pathway inhibitors, whereas AXL-low cells are sensitive to these inhibitors, rationalizing a differential therapeutic approach.

Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method.

Combining constrained density function theory (cDFT) with Marcus theory is an efficient and promising way to address charge transfer reactions. Here, we present a general and robust implementation of cDFT within the projector augmented wave (PAW) framework. PAW pseudopotentials offer a reliable frozen-core electron description across the whole periodic table, with good transferability, as well as facilitate the extraction of all-electron quantities.

Association between sense of coherence in adolescence and social benefits later in life: a 12-year follow-up study.

Objectives: Local government concerns over expenditure on social and healthcare are growing. The aim of the present study was to explore the association between a weak 'sense of coherence' (SOC) in teens and their subsequent risk of receiving social and healthcare benefits during young adulthood, and to monitor how SOC developed during this period.

Design: Prospective cohort study.

The minipig as nonrodent species in toxicology--where are we now?

Over the past 3 decades minipigs have moved from being an obscure alternative to dogs and nonhuman primates to being a standard animal model in regulatory toxicity studies. This article covers the use of minipigs as a model in the context of nonclinical drug safety and provides an overview of the minipig's developmental history and relates minipigs to other animal species commonly used in toxicology; and the minipig's translational power is supported by 43 case studies of marketed drug products covered. Special focus is given to criteria for selecting minipigs in nonclinical programs supporting the development of new medicines; the use of swine in the assessment of food additives, agrochemicals, and pesticides; as well as a regulatory perspective on the use of minipigs in Food and Drug Administration (FDA)-regulated products.

Social inequalities in childhood are predictors of unemployment in early adulthood.

Introduction: The aim of the present study was to establish if social inequalities in early childhood, particularly living in a socially and economically deprived neighbourhood, are predictive of later unemployment.

Material And Methods: A cohort was established in 1987. It consists of 8-9 year-old children living in a socially deprived suburb who were followed in national registers for all categories of welfare benefits.

Dispersive and covalent interactions between graphene and metal surfaces from the random phase approximation.

We calculate the potential energy surfaces for graphene adsorbed on Cu(111), Ni(111), and Co(0001) using density functional theory and the random phase approximation (RPA). For these adsorption systems covalent and dispersive interactions are equally important and while commonly used approximations for exchange-correlation functionals give inadequate descriptions of either van der Waals or chemical bonds, RPA accounts accurately for both. It is found that the adsorption is a delicate competition between a weak chemisorption minimum close to the surface and a physisorption minimum further from the surface.

Ab initio van der waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like.

The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations in the NVE ensemble using van der Waals (vdW) density-functional theory, i.e., using the new exchange-correlation functionals optPBE-vdW and vdW-DF2, where the latter has softer nonlocal correlation terms.

Mental health in the workforce: an occupational psychiatric study.

Background: Prevalence of mental disorders at work is commonly reported on the subclinical level. Data on clinical caseness as to ICD-10 among employees is scarce.

Aims: (i) To establish the prevalence of psychiatric morbidity in the Danish workforce in large enterprises based on a self-report measure.

The use of antidepressants and introduction of new types in different socio-economic groups: a Danish registry-based cross-sectional study.

Background: Danish registry-based studies have found socio-economic differences in drug use. The extent to which the use of antidepressants differs between socio-economic groups is unknown.

Aim: 1) to examine the association between socio-economic status (SES) and use of antidepressants 2) to evaluate the introduction of new types of antidepressants.

Psychopathology, defence mechanisms, and the psychosocial work environment.

Background: The body of evidence verifies the predictive value of certain work characteristics for mental health problems and that various levels of adaptation mechanisms are employed when dealing with adversity. Data on the relationships between employees' mental health status, their perceptions of work, and their psychological defences are scarce.

Aims: To examine the role that personal defences play in the relationship between psychiatric symptoms among working people and their working environment.

Application for disability pension and change in use of prescribed drugs. A regional Danish cohort study.

Aim: To investigate if a pending application for disability pension had an influence on the applicant's purchase of medical drugs, with a particular focus on musculoskeletal disorders and the use of painkillers.

Methods: We performed a registry-based follow-up study including 12,020 applicants for disability pension in a Danish county from 1995 to 2000 and linked this information to a database of drug prescriptions. Purchase of drug was calculated for the 6-month period just before the decision and for the 6-month period 2 years later.

Density functional study of the adsorption and van der Waals binding of aromatic and conjugated compounds on the basal plane of MoS(2).

Accurate calculations of adsorption energies of cyclic molecules are of key importance in investigations of, e.g., hydrodesulfurization (HDS) catalysis.

The role of renal resistive index measures in the diagnostic work up of congenital hydronephrosis.

Objective: To evaluate the role of renal resistive index (RI) measures in the diagnostic work up of congenital hydronephrosis.

Methods And Materials: Seventeen neonatal pigs were randomized to either left-sided partial unilateral ureteral obstruction (n=12) or sham operation (n=5) at 2 weeks of age. Serial investigations including B-mode ultrasound, RI measures and combined clearance/renographic evaluations were performed at 4, 12 and 24 weeks of age under light sedation.

Endoluminal norepinephrine inhibits smooth muscle activity of the pig pyeloureter by stimulation of beta-adrenoceptors without side effects.

It has been demonstrated in pigs that endoluminal administration of norepinephrine reduces the increase in renal pelvic pressure during perfusion. The purposes were to describe concentration-response relationship and receptor mechanism of the effect of norepinephrine on muscle function of pyeloureter and to reveal possible side effects on cardiovascular and renal functions. Renal pelvis was perfused, while pelvic pressure, cardiovascular and renal functional parameters were recorded.

Time-dependent density-functional theory in the projector augmented-wave method.

We present the implementation of the time-dependent density-functional theory both in linear-response and in time-propagation formalisms using the projector augmented-wave method in real-space grids. The two technically very different methods are compared in the linear-response regime where we found perfect agreement in the calculated photoabsorption spectra. We discuss the strengths and weaknesses of the two methods as well as their convergence properties.

Pharmacokinetic characterization of a pig model of ciclosporin A nephrotoxicity following intravenous administration.

Background: Recently, we investigated pharmacokinetics and acute nephrotoxicity of oral ciclosporin A (CsA) in pigs. We found that pigs require higher oral CsA doses to obtain comparable area under the concentration versus time curve (AUC) levels to renal transplant patients. The purpose of this study was to examine pharmacokinetics and possible acute renal effects of intravenous CsA in order to further characterize the pig as a model of CsA nephrotoxicity.