Restoring rotational symmetry of multicomponent wavefunctions with nuclear orbitals.

In this work, we present a non-orthogonal configuration interaction (NOCI) approach to address the rotational corrections in multicomponent quantum chemistry calculations where hydrogen nuclei and electrons are described with orbitals under Hartree-Fock (HF) and density functional theory (DFT) frameworks. The rotational corrections are required in systems such as diatomic (HX) and nonlinear triatomic molecules (HXY), where localized broken-symmetry nuclear orbitals have a lower energy than delocalized orbitals with the correct symmetry. By restoring rotational symmetry with the proposed NOCI approach, we demonstrate significant improvements in proton binding energy predictions at the HF level, with average rotational corrections of 0.

Androgen receptor pathway inhibitors and taxanes in metastatic prostate cancer: an outcome-adaptive randomized platform trial.

ProBio is the first outcome-adaptive platform trial in prostate cancer utilizing a Bayesian framework to evaluate efficacy within predefined biomarker signatures across systemic treatments. Prospective circulating tumor DNA and germline DNA analysis was performed in patients with metastatic castration-resistant prostate cancer before randomization to androgen receptor pathway inhibitors (ARPIs), taxanes or a physician's choice control arm. The primary endpoint was the time to no longer clinically benefitting (NLCB).

Epidemiology and ecology of the sylvatic cycle of African Swine Fever Virus in Kenya.

African Swine Fever (ASF) is caused by a DNA virus (AFSV) maintained and transmitted by the Argasid ticks. The re-emergence of the disease in Africa coupled with its rapid spread globally is a threat to the pig industry, food security and livelihoods. The ecology and epidemiology of the ASFV sylvatic cycle, especially in the face of changing land use and land cover, further compounds the menace and impacts of this disease in Kenya.

TDDFT and the x-ray absorption spectrum of liquid water: Finding the "best" functional.

We investigate the performance of time-dependent density functional theory (TDDFT) for reproducing high-level reference x-ray absorption spectra of liquid water and water clusters. For this, we apply the integrated absolute difference (IAD) metric, previously used for x-ray emission spectra of liquid water [T. Fransson and L.

The impact of different fixatives on immunostaining of lung adenocarcinomas in pleural effusion cell blocks.

Background: Cell blocks (CBs) are widely used for biomarker analyses such as immunostaining. Although immunohistochemistry on formalin-fixed paraffin-embedded tissues is standardized, there are multiple preparation methods and fixatives for cytology. Our objective was to investigate the effect of different common fixatives on the immunoreactivity of pleural effusion CBs with metastatic lung adenocarcinomas.

Factors affecting hospitalization and mortality in a retrospective study of elderly patients with heart failure.

Background: Heart failure (HF) has a high prevalence in an elderly population and leads to a substantial hospitalization and mortality. The objective of this study was to investigate factors that affect hospitalization and mortality in an elderly population.

Methods: A retrospective observational study was conducted of HF patients aged 76-95 years residing in Region Halland, Sweden.

Assessment of chimerism by next generation sequencing: A comparison to STR/qPCR methods.

Chimerism analysis is used to evaluate patients after allogeneic hematopoietic stem cell transplant (allo-HSCT) for engraftment and minimal measurable residual disease (MRD) monitoring. A combination of short-tandem repeat (STR) and quantitative polymerase chain reaction (qPCR) was required to achieve both sensitivity and accuracy in the patients with various chimerism statuses. In this study, an insertion/deletion-based multiplex chimerism assay by next generation sequencing (NGS) was evaluated using 5 simulated unrelated donor-recipient combinations from 10 volunteers.

Detection of donor-derived cell-free DNA in the setting of multiple kidney transplantations.

Background: The routine use of donor-derived cell-free DNA (dd-cfDNA) assays to monitor graft damage in patients after kidney transplantation is being implemented in many transplant centers worldwide. The interpretation of the results can be complicated in the setting of multiple sequential kidney transplantations where accurate donor assignment of the detected dd-cfDNA can be methodologically challenging.

Methods: We investigated the ability of a new next-generation sequencing (NGS)-based dd-cfDNA assay to accurately identify the source of the detected dd-cfDNA in artificially generated samples as well as clinical samples from 31 patients who had undergone two sequential kidney transplantations.

Evaluating the Impact of the Tamm-Dancoff Approximation on X-ray Spectrum Calculations.

The impact of the Tamm-Dancoff approximation (TDA) for time-dependent density functional theory (TDDFT) calculations of X-ray absorption and X-ray emission spectra (XAS and XES) is investigated, showing small discrepancies in the excitation energies and intensities. Through explicit diagonalization of the TDDFT Hessian, XES was considered by using full TDDFT with a core-hole reference state. This has previously not been possible with most TDDFT implementations as a result of the presence of negative eigenvalues.

A nuclear configuration interaction approach to study nuclear spin effects: an application to ortho- and para- He @C.

We introduce a non-orthogonal configuration interaction approach to investigate nuclear quantum effects on energies and densities of confined fermionic nuclei. The Hamiltonian employed draws parallels between confined systems and many-electron atoms, where effective non-Coulombic potentials represent the interactions of the trapped particles. One advantage of this method is its generality, as it offers the potential to study the nuclear quantum effects of various confined species affected by effective isotropic or anisotropic potentials.

Prognostic value of hypoxia-responsive gene expression profile in patients diagnosed with head and neck squamous cell carcinoma.

Head and neck squamous cell carcinoma (HNSCC) is a disease associated with a severe mortality and high risk of distant metastasis and local recurrence. Currently, surgery and radiotherapy are the main treatment modes, however, therapeutic efficacy of radiotherapy is linked to tumor resistance. Hypoxia has been shown to affect outcome of radiotherapy in HNSCC patients.

Development and performance of a next generation sequencing (NGS) assay for monitoring of dd-cfDNA post solid organ transplantation.

The aim of this study was to evaluate the analytical performance of a novel NGS assay, intended for monitoring of donor-derived cell-free DNA (dd-cfDNA), and describe its validity in clinical plasma samples from kidney transplanted patients. Artificial and clinical samples with increasing amounts of patient DNA were evaluated using NGS analysis of indel markers. Monitoring of dd-cfDNA with the NGS assay presented herein demonstrated a sensitivity of ≥0.

Calibrating TDDFT Calculations of the X-ray Emission Spectrum of Liquid Water: The Effects of Hartree-Fock Exchange.

The structure and dynamics of liquid water continue to be debated, with insight provided by, among others, X-ray emission spectroscopy (XES), which shows a split in the high-energy 1b feature. This split is yet to be reproduced by theory, and it remains unclear if these difficulties are related to inaccuracies in dynamics simulations, spectrum calculations, or both. We investigate the performance of different methods for calculating XES of liquid water, focusing on the ability of time-dependent density functional theory (TDDFT) to reproduce reference spectra obtained by high-level coupled cluster and algebraic-diagrammatic construction scheme calculations.

Forecasting harmful algae blooms: Application to Dinophysis acuminata in northern Norway.

Dinophysis acuminata produces Diarrhetic Shellfish Toxins (DST) that contaminate natural and farmed shellfish, leading to public health risks and economically impacting mussel farms. For this reason, there is a high interest in understanding and predicting D. acuminata blooms.

Century-long butterfly range expansions in northern Europe depend on climate, land use and species traits.

Climate change is an important driver of range shifts and community composition changes. Still, little is known about how the responses are influenced by the combination of land use, species interactions and species traits. We integrate climate and distributional data for 131 butterfly species in Sweden and Finland and show that cumulative species richness has increased with increasing temperature over the past 120 years.

Activity and safety of KEES - an oral multi-drug chemo-hormonal metronomic combination regimen in metastatic castration-resistant prostate cancer.

Background: Metastatic castration-resistant prostate cancer (mCRPC) remains a therapeutic challenge and evidence for late-line treatments in real-life is limited. The present study investigates the efficacy and safety of an oral metronomic chemo-hormonal regimen including cyclophosphamide, etoposide, estramustine, ketoconazole and prednisolone (KEES) administered in a consecutive biweekly schedule.

Methods: A retrospective cohort study in two Swedish regions was conducted.

Disability digital divide: survey of accessibility of eHealth services as perceived by people with and without impairment.

Background: Sustainable and effective eHealth requires accessibility for everyone. Little is known about how accessibility of eHealth is perceived among people with various impairments. The aim of this study was to compare use and perceived difficulty in the use of eHealth among people with and without impairment, and how different types of impairment were associated with perceived difficulty in the use of eHealth.

Land sharing complements land sparing in the conservation of disturbance-dependent species.

Alteration of natural disturbances in human-modified landscapes has resulted in many disturbance-dependent species becoming rare. Conservation of such species requires efforts to maintain or recreate disturbance regimes. We compared benefits of confining efforts to habitats in protected areas (a form of land sparing) versus integrating them with general management of production land (a form of land sharing), using two examples: fire in forests and grazing in semi-natural grasslands.

Outcome prediction for patients assessed by the medical emergency team: a retrospective cohort study.

Background: Medical emergency teams (METs) have been implemented to reduce hospital mortality by the early recognition and treatment of potentially life-threatening conditions. The objective of this study was to establish a clinically useful association between clinical variables and mortality risk, among patients assessed by the MET, and further to design an easy-to-use risk score for the prediction of death within 30 days.

Methods: Observational retrospective register study in a tertiary university hospital in Sweden, comprising 2,601 patients, assessed by the MET from 2010 to 2015.

Adsorption energies on transition metal surfaces: towards an accurate and balanced description.

Density functional theory predictions of binding energies and reaction barriers provide invaluable data for analyzing chemical transformations in heterogeneous catalysis. For high accuracy, effects of band structure and coverage, as well as the local bond strength in both covalent and non-covalent interactions, must be reliably described and much focus has been put on improving functionals to this end. Here, we show that a correction from higher-level calculations on small metal clusters can be applied to improve periodic band structure adsorption energies and barriers.

Symmetry-resolved CO desorption and oxidation dynamics on O/Ru(0001) probed at the C K-edge by ultrafast x-ray spectroscopy.

We report on carbon monoxide desorption and oxidation induced by 400 nm femtosecond laser excitation on the O/Ru(0001) surface probed by time-resolved x-ray absorption spectroscopy (TR-XAS) at the carbon K-edge. The experiments were performed under constant background pressures of CO (6 × 10 Torr) and O (3 × 10 Torr). Under these conditions, we detect two transient CO species with narrow 2π* peaks, suggesting little 2π* interaction with the surface.

In Situ Surface-Sensitive Investigation of Multiple Carbon Phases on Fe(110) in the Fischer-Tropsch Synthesis.

Carbide formation on iron-based catalysts is an integral and, arguably, the most important part of the Fischer-Tropsch synthesis process, converting CO and H into synthetic fuels and numerous valuable chemicals. Here, we report an in situ surface-sensitive study of the effect of pressure, temperature, time, and gas feed composition on the growth dynamics of two distinct iron-carbon phases with the octahedral and trigonal prismatic coordination of carbon sites on an Fe(110) single crystal acting as a model catalyst. Using a combination of state-of-the-art X-ray photoelectron spectroscopy at an unprecedentedly high pressure, high-energy surface X-ray diffraction, mass spectrometry, and theoretical calculations, we reveal the details of iron surface carburization and product formation under semirealistic conditions.

Carboxamide Derivatives Are Potential Therapeutic AHR Ligands for Restoring IL-4 Mediated Repression of Epidermal Differentiation Proteins.

Atopic dermatitis (AD) is a common T-helper 2 (Th2) lymphocyte-mediated chronic inflammatory skin disease characterized by disturbed epidermal differentiation (e.g., () expression) and diminished skin barrier function.