The divide expand consolidate scheme for unrestricted second order Møller-Plesset perturbation theory ground state energies.

The linear scaling divide-expand-consolidate (DEC) framework is expanded to include unrestricted Hartree-Fock references. By partitioning the orbital space and employing local molecular orbitals, the full molecular calculation can be performed as independent calculations on individual fragments, making the method well-suited for massively parallel implementations. This approach also incorporates error control through the fragment optimization threshold (FOT), which maintains precision and consistency throughout the calculations.

Cognitive component of auditory attention to natural speech events.

The recent progress in auditory attention decoding (AAD) methods is based on algorithms that find a relation between the audio envelope and the neurophysiological response. The most popular approach is based on the reconstruction of the audio envelope from electroencephalogram (EEG) signals. These methods are primarily based on the exogenous response driven by the physical characteristics of the stimuli.

Cluster perturbation theory. XI. Excitation-energy series using a variational excitation-energy function.

Traditionally, excitation energies in coupled-cluster (CC) theory have been calculated by solving the CC Jacobian eigenvalue equation. However, based on our recent work [Jørgensen et al., Sci.

Anaesthesia teams´ perception of mental wellbeing, the psychosocial work environment and patient safety culture.

Background: Mental health issues among healthcare professionals (HCPs) are rising, impacting individual wellbeing, healthcare systems, and patient safety. This exploratory study aimed to analyse the association between anaesthesia teams' perception of their mental wellbeing, psychosocial work environment, and patient safety culture in a university hospital's anaesthesiology department. Second, to identify types of stressors and strategies to overcome them.

Role of Vitamin B in Healthy Ageing and Disease.

B vitamin complex consist of vitamins B1, B2, B5, B6, B9, B12 and is pivotal for overall health, influencing vital functions such as, energy metabolism, DNA maintenance, and healthy immune system. Inadequate B vitamin levels are associated with various health issues, including neurocognitive problems, immune imbalances, and inflammation. In ageing individuals, deficiencies in B vitamins increase the risk of cardiovascular ailments, stroke, cognitive disorders, neurodegeneration, mental health issues, and methylation-related disorders.

Understanding the parental journey: Exploring experiences, needs, and perceptions during hospitalization for children newly diagnosed with type 1 diabetes.

Objective: The onset of childhood diabetes necessitates that the child and family quickly must learn numerous self-management tasks. Diabetes education is key to successful self-management, and established diabetes-related habits are known to be difficult to change. Hence, the initial hospital-based diabetes education and support is a distinct opportunity to optimize habits and disease management.

Searching the chemical space of hetero-atom bridged norbornadienes.

The efficient utilization of solar energy as renewable source is a central pillar of societal future energy production. So-called molecular solar thermal energy storage (MOST) systems have attracted considerable attention as storage solution and heat release on demand. Substituted norbornadiene/quadricyclane (NBD/QC) derivatives have been shown to be well suited for this task, in particular when substituted with electron donating and accepting functional groups.

Extended tetrathiafulvalene with a pentaleno[1,2-:4,5-']difluorene core - a donor-acceptor multi-redox system.

A novel extended tetrathiafulvalene was prepared by introducing the large pentaleno[1,2-:4,5-']difluorene as a central polycyclic aromatic hydrocarbon moiety. This compound behaved as a multi-redox system that could take reversibly six redox states (-1, 0, +1, +2, +3, +4). The compound exhibited strong absorptions in the visible region with an end-absorption almost reaching to 700 nm.

Orthogonal transcriptional modulation and gene editing using multiple CRISPR-Cas systems.

CRISPR-Cas-based transcriptional activation (CRISPRa) and interference (CRISPRi) enable transient programmable gene regulation by recruitment or fusion of transcriptional regulators to nuclease-deficient Cas (dCas). Here, we expand on the emerging area of transcriptional engineering and RNA delivery by benchmarking combinations of RNA-delivered dCas and transcriptional modulators. We utilize dCas9 from Staphylococcus aureus and Streptococcus pyogenes for orthogonal transcriptional modulation to upregulate one set of genes while downregulating another.

Cluster Perturbation Theory for Core Excited States and Core Ionization Potentials Using Core-Valence Separation.

The development of accurate and fast computational procedures for the calculation of X-ray spectroscopies is paramount to facilitate theoretical analysis of modern X-ray experiments on molecules. Herein, we present the extension of Cluster Perturbation theory to comprehend the calculation of core excited states and core ionization potentials using the core-valence separation approximation, which has seen widespread success for various quantum chemistry methods. We derive the theoretical framework for introducing core-valence separation into Cluster Perturbation series for excitation energies and display the performance of the methodology in S(D) orbital excitation spaces.

Cluster perturbation theory. X. A parallel implementation of Lagrangian perturbation series for the coupled cluster singles and doubles ground-state energy through fifth order.

We describe an efficient implementation of cluster perturbation and Møller-Plesset Lagrangian energy series through the fifth order that targets the coupled cluster singles and doubles energy utilizing the resolution of the identity approximation. We illustrate the computational performance of the implementation by performing ground state energy calculations on systems with up to 1200 basis functions using a single node and by comparison to conventional coupled cluster singles and doubles calculations. We further show that our hybrid message passing interface/open multiprocessing parallel implementation that also utilizes graphical processing units can be used to obtain fifth order energies on systems with almost 1200 basis functions with a 90 min "time to solution" running on Frontier at Oak Ridge National Laboratory.

Tuning Tetramethoxy-acridiniums for Fluorophores and Organic Photoredox Catalysis.

Tetramethoxy substituted alkyl-acridiniums (TMAcr) are readily available by facile nucleophilic aromatic substitution on tris(2,6-dimethoxyphenyl)carbenium, but are non-fluorescent, presumably due to intramolecular photoinduced electron transfer quenching. In this work we introduce electron withdrawing groups by electrophilic aromatic substitution reactions, leading to fluorescence turn-on. The acridiniums are moderately fluorescent (φ=20 %) with long fluorescene lifetimes (τ=9 ns).

Two-way photoswitching norbornadiene derivatives for solar energy storage.

Molecular photoswitches of norbornadiene (NBD) derivatives have been effectively applied in molecular solar-thermal energy storage (MOST) by photoisomerization of NBD to a quadricyclane (QC) state. However, a challenge of the NBD-based MOST system is the lack of a reversible two-way photoswitching process, limiting conversion from QC to thermal and catalytic methods. Here we design a series of NBD derivatives with a combination of acceptor and donor units to achieve two-way photoswitching, which can optically release energy by back-conversion from QC to NBD.

Exploring -dianthrylbenzenes for molecular solar thermal energy storage.

Molecular solar thermal systems, which absorb light, store it, and release it as heat, have been extensively researched, yet many potential candidates remain unexplored. To expand this range, five specifically designed -dianthrylbenzenes were investigated. Anthracene dimers have been underexplored due to issues like photooxidation and varying photodimerization efficiency.

Common sleep data pipeline for combined data sets.

Over the past few years, sleep research has shown impressive performance of deep neural networks in the area of automatic sleep-staging. Recent studies have demonstrated the necessity of combining multiple data sets to obtain sufficiently generalizing results. However, working with large amounts of sleep data can be challenging, both from a hardware perspective and because of the different preprocessing steps necessary for distinct data sources.

Personalization of Automatic Sleep Scoring: How Best to Adapt Models to Personal Domains in Wearable EEG.

Wearable EEG enables us to capture large amounts of high-quality sleep data for diagnostic purposes. To make full use of this capacity we need high-performance automatic sleep scoring models. To this end, it has been noted that domain mismatch between recording equipment can be considerable, e.

Norbornadiene-Quadricyclane Photoswitches with Enhanced Solar Spectrum Match.

Herein, we report monomeric and dimeric norbornadiene-quadricyclane molecular photoswitch systems intended for molecular solar thermal applications. A series of six new norbornadiene derivatives conjugated with benzothiadiazole as the acceptor unit and dithiafulvene as the donor unit were synthesized and fully characterized. The photoswitches were evaluated by experimentally and theoretically measuring optical absorption profiles and thermal conversion of quadricyclane to norbornadiene.

A variational reformulation of molecular properties in electronic-structure theory.

Conventional quantum-mechanical calculations of molecular properties, such as dipole moments and electronic excitation energies, give errors that depend linearly on the error in the wave function. An exception is the electronic energy, whose error depends quadratically on the error in wave function. We here describe how all properties may be calculated with a quadratic error, by setting up a variational Lagrangian for the property of interest.

Pyrene Functionalized Norbornadiene-Quadricyclane Fluorescent Photoswitches: Characterization of their Spectral Properties and Application in Imaging of Amyloid Beta Plaques.

This study presents the synthesis and characterization of two fluorescent norbornadiene (NBD) photoswitches, each incorporating two conjugated pyrene units. Expanding on the limited repertoire of reported photoswitchable fluorescent NBDs, we explore their properties with a focus on applications in bioimaging of amyloid beta (Aβ) plaques. While the fluorescence emission of the NBD decreases upon photoisomerization, aligning with what has been previously reported, for the first time we observed luminescence after irradiation of the quadricyclane (QC) isomer.

Dynamical Effects of Solvation on Norbornadiene/Quadricyclane Systems.

Molecules that can undergo reversible chemical transformations following the absorption of light, the so-called molecular photoswitches, have attracted increasing attention in technologies, such as solar energy storage. Here, the optical and thermochemical properties of the photoswitch are central to its applicability, and these properties are influenced significantly by solvation. We investigate the effects of solvation on two norbornadiene/quadricyclane photoswitches.

Cluster perturbation theory IX: Perturbation series for the coupled cluster singles and doubles ground state energy.

In this paper, we develop and analyze a number of perturbation series that target the coupled cluster singles and doubles (CCSD) ground state energy. We show how classical Møller-Plesset perturbation theory series can be restructured to target the CCSD energy based on a reference CCS calculation and how the corresponding cluster perturbation series differs from the classical Møller-Plesset perturbation series. Subsequently, we reformulate these series using the coupled cluster Lagrangian framework to obtain series, where fourth and fifth order energies are determined only using parameters through second order.

Evaluation of Glucose Metrics in Adults with Type 1 Diabetes Switching to Insulin Glargine 300 U/mL: A Retrospective, Propensity-Score Matched Study.

To study real-world effect of switching to Insulin Glargine 300 U/mL (Gla-300) on glucose metrics in people with type 1 diabetes. This retrospective secondary-use study compared 151 adults who switched to Gla-300 from first-generation long-acting insulins (Switchers) to 281 propensity-score matched controls (Non-switchers) who continued first-generation long-acting insulins. Primary endpoint was difference in time in range (TIR) evolution.

Tensor Hypercontraction of Cluster Perturbation Theory: Quartic Scaling Perturbation Series for the Coupled Cluster Singles and Doubles Ground-State Energies.

Even though cluster perturbation theory has been shown to be a robust noniterative alternative to coupled cluster theory, it is still plagued by high order polynomial computational scaling and the storage of higher order tensors. We present a proof-of-concept strategy for implementing a cluster perturbation theory ground-state energy series for the coupled cluster singles and doubles energy with computational scaling using tensor hypercontraction (THC). The reduction in computational scaling by two orders is achieved by decomposing two electron repulsion integrals, doubles amplitudes and multipliers, as well as selected double intermediates to the THC format.

mutants resistant to the feed-additive monensin show increased virulence and altered purine metabolism.

Ionophores are antibacterial compounds that affect bacterial growth by changing intracellular concentrations of the essential cations, sodium and potassium. They are extensively used in animal husbandry to increase productivity and reduce infectious diseases, but our understanding of the potential for and effects of resistance development to ionophores is poorly known. Thus, given their widespread global usage, it is important to determine the potential negative consequences of ionophore use on human and animal health.

A Combined Quantum Mechanics and Molecular Mechanics Approach for Simulating the Optical Properties of DNA-Stabilized Silver Nanoclusters.

DNA-stabilized silver nanoclusters have emerged as an intriguing type of nanomaterial due to their unique optical and electronic properties, with potential applications in areas such as biosensing and imaging. The development of efficient methods for modeling these properties is paramount for furthering the understanding and utilization of these clusters. In this study, a hybrid quantum mechanical and molecular mechanical approach for modeling the optical properties of a DNA-templated silver nanocluster is evaluated.