Enhancing Initial State Overlap through Orbital Optimization for Faster Molecular Electronic Ground-State Energy Estimation.

The phase estimation algorithm is crucial for computing the ground-state energy of a molecular electronic Hamiltonian on a quantum computer. Its efficiency depends on the overlap between the Hamiltonian's ground state and an initial state, which tends to decay exponentially with system size. We showcase a practical orbital optimization scheme to alleviate this issue.

Impact on clinical outcomes, surgical interventions, anaesthetic decisions and complication rates following implementation of the NICE obstructive sleep apnoea guidelines during preoperative screening.

Introduction: Unidentified obstructive sleep apnoea (OSA) can lead to unexpected perioperative complications, unplanned postoperative admissions and increased length of hospital stay. NICE (National Institute for Health and Care Excellence) recommends a rapid preoperative assessment for patients undergoing elective surgery.

Methods: We have evaluated the impact on implementing the NICE guidelines on clinical outcomes, surgical interventions, anaesthetic decisions and complication rates in surgical patients referred from the pre-assessment clinic prior to an elective intervention.

Changes in tryptophan breakdown associated with response to multimodal treatment in depression.

Background: Research on depression showed that dysregulations in tryptophan (TRP), kynurenine (KYN), and its KYN pathway metabolites are key aspects in the development and maintenance of depressive symptoms. In our previous reports, we described sex-specific changes in TRP breakdown as well as changes in KYN and KYN/TRP in association with treatment response and inflammatory and metabolic parameters. However, results of treatment effects on KYN pathway metabolites as well as how pathway changes are related to treatment response remain sparse.

Compression therapy in patients with venous leg ulcers: a best practice implementation project.

Introduction And Objectives: Venous leg ulcers are the most common ulcerations of the lower extremities. Compression is the most important consideration and the gold standard treatment for venous leg ulcers. This implementation project aimed to promote best practices in the management of venous leg ulcers in a rural community-care setting.

Reducing the Runtime of Fault-Tolerant Quantum Simulations in Chemistry through Symmetry-Compressed Double Factorization.

Quantum phase estimation based on qubitization is the state-of-the-art fault-tolerant quantum algorithm for computing ground-state energies in chemical applications. In this context, the 1-norm of the Hamiltonian plays a fundamental role in determining the total number of required iterations and also the overall computational cost. In this work, we introduce the symmetry-compressed double factorization (SCDF) approach, which combines a CDF of the Hamiltonian with the symmetry shift technique, significantly reducing the 1-norm value.

Estimation of Electrostatic Interaction Energies on a Trapped-Ion Quantum Computer.

We present the first hardware implementation of electrostatic interaction energies by using a trapped-ion quantum computer. As test system for our computation, we focus on the reduction of NO to NO catalyzed by a nitric oxide reductase (NOR). The quantum computer is used to generate an approximate ground state within the NOR active space.

A Change of Paradigm in the Management of Acute Psychiatric Episodes? A Retrospective Cohort Study on Trajectories of Use of Clinical Resources After the Implementation of Intensive Home-Treatment.

Intensive home treatment (IHT) has shown to be a feasible alternative to hospitalization for the management of acute psychiatric episodes, but there are no real-world studies assessing if patients with a first IHT use it again for the management of their recurrences. The objectives of this retrospective cohort study were to map the use ofacute treatment resources after the implementation of IHT in our territory through the establishment of trajectories of management, and to disentangle if there are profiles of patients who fit better each trajectory. We included the first 1000 episodes admitted to IHT, of which we selected those that corresponded to the first IHT of a patient (index admission).

Accurate non-covalent interaction energies on noisy intermediate-scale quantum computers second-order symmetry-adapted perturbation theory.

The calculation of non-covalent interaction energies on noisy intermediate-scale quantum (NISQ) computers appears to be challenging with straightforward application of existing quantum algorithms. For example, the use of the standard supermolecular method with the variational quantum eigensolver (VQE) would require extremely precise resolution of the total energies of the fragments to provide for accurate subtraction to the interaction energy. Here we present a symmetry-adapted perturbation theory (SAPT) method that may provide interaction energies with high quantum resource efficiency.

Towards the simulation of large scale protein-ligand interactions on NISQ-era quantum computers.

We explore the use of symmetry-adapted perturbation theory (SAPT) as a simple and efficient means to compute interaction energies between large molecular systems with a hybrid method combining NISQ-era quantum and classical computers. From the one- and two-particle reduced density matrices of the monomer wavefunctions obtained by the variational quantum eigensolver (VQE), we compute SAPT contributions to the interaction energy [SAPT(VQE)]. At first order, this energy yields the electrostatic and exchange contributions for non-covalently bound systems.

Lack of Association of Group A Streptococcal Infections and Onset of Tics: European Multicenter Tics in Children Study.

Background And Objectives: The goal of this work was to investigate the association between group A streptococcal (GAS) infections and tic incidence among unaffected children with a family history of chronic tic disorders (CTDs).

Methods: In a prospective cohort study, children with no history for tics who were 3 to 10 years of age with a first-degree relative with a CTD were recruited from the European Multicentre Tics in Children Study (EMTICS) across 16 European centers. Presence of GAS infection was assessed with throat swabs, serum anti-streptolysin O titers, and anti-DNAse titers blinded to clinical status.

Mycoplasma pneumoniae IgG positivity is associated with tic severity in chronic tic disorders.

Infectious pathogens may represent an environmental risk factor for chronic tic disorders (CTD). This cross-sectional study aimed to determine whether Mycoplasma pneumoniae (M. pneumoniae) IgG positivity is associated with the presence or severity of tics.

Probing Molecular Excited States by Atomic Force Microscopy.

By employing single charge injections with an atomic force microscope, we investigated redox reactions of a molecule on a multilayer insulating film. First, we charged the molecule positively by attaching a single hole. Then we neutralized it by attaching an electron and observed three channels for the neutralization.

Vitamin D levels in children and adolescents with chronic tic disorders: a multicentre study.

This study investigated whether vitamin D is associated with the presence or severity of chronic tic disorders and their psychiatric comorbidities. This cross-sectional study compared serum 25-hydroxyvitamin D [25(OH)D] (ng/ml) levels among three groups: children and adolescents (3-16 years) with CTD (n = 327); first-degree relatives (3-10 years) of individuals with CTD who were assessed for a period of up to 7 years for possible onset of tics and developed tics within this period (n = 31); and first-degree relatives who did not develop tics and were ≥ 10 years old at their last assessment (n = 93). The relationship between 25(OH)D and the presence and severity of tics, as well as comorbid obsessive-compulsive disorder (OCD) and attention-deficit/hyperactivity disorder (ADHD), were analysed controlling for age, sex, season, centre, latitude, family relatedness, and comorbidities.

Association of Group A Exposure and Exacerbations of Chronic Tic Disorders: A Multinational Prospective Cohort Study.

Objective: To examine prospectively the association between group A (GAS) pharyngeal exposures and exacerbations of tics in a large multicenter population of youth with chronic tic disorders (CTD) across Europe.

Methods: We followed up 715 children with CTD (age 10.7 ± 2.

Activation and deactivation steps in the tryptophan breakdown pathway in major depressive disorder: A link to the monocyte inflammatory state of patients.

It is unclear how the tryptophan (TRP) breakdown pathway relates to the activated inflammatory state of patients with major depressive disorder (MDD). We determined in two different cohorts of patients with MDD (n = 281) and healthy controls (HCs) (n = 206) collected for the EU-MOODINFLAME project: We then correlated outcomes to each other, and to the clinical characteristics of patients. Both cohorts of patients differed clinically; patients of the Munich cohort (n = 50) were less overweight, less medicated, were less in the current episode and showed a higher HAM-D 17 score as compared with patients of the Muenster cohort (n = 231).

Sub-cycle atomic-scale forces coherently control a single-molecule switch.

Scanning probe techniques can leverage atomically precise forces to sculpt matter at surfaces, atom by atom. These forces have been applied quasi-statically to create surface structures and influence chemical processes, but exploiting local dynamics to realize coherent control on the atomic scale remains an intriguing prospect. Chemical reactions, conformational changes and desorption have been followed on ultrafast timescales, but directly exerting femtosecond forces on individual atoms to selectively induce molecular motion has yet to be realized.

The Association of Periprostatic Fat and Grade Group Progression in Men with Localized Prostate Cancer on Active Surveillance.

Purpose: Evidence suggests that visceral fat quantity may be associated with post-prostatectomy outcomes and risk of prostate cancer related death. We evaluated whether increased fat volume, normalized to prostate size, is associated with decreased risk of disease progression.

Materials And Methods: Patients enrolled on a prospective active surveillance trial for at least 6 months who had magnetic resonance imaging within 2 years of enrollment were eligible.

The novel seizure quality index for the antidepressant outcome prediction in electroconvulsive therapy: association with biomarkers in the cerebrospinal fluid.

For patients with depression treated with electroconvulsive therapy (ECT), the novel seizure quality index (SQI) can predict the risk of non-response (and non-remission)-as early as after the second ECT session-based the extent of several ictal parameters of the seizure. We aim to test several CSF markers on their ability to predict the degree of seizure quality, measured by the SQI to identify possible factors, that could explain some variability of the seizure quality. Baseline CSF levels of metabolites from the kynurenine pathway, markers of neurodegeneration (tau proteins, β-amyloids and neurogranin), elements of the innate immune system, endocannabinoids, sphingolipids, neurotrophic factors (VEGF) and Klotho were measured before ECT in patients with depression (n = 12) to identify possible correlations with the SQI by Pearson's partial correlation.

Charge-Induced Structural Changes in a Single Molecule Investigated by Atomic Force Microscopy.

Intramolecular structural relaxations occurring upon electron transfer are crucial in determining the rate of redox reactions. Here, we demonstrate that subangstrom structural changes occurring upon single-electron charging can be quantified by means of atomically resolved atomic force microscopy (AFM) for the case of single copper(II)phthalocyanine (CuPc) molecules deposited on an ultrathin NaCl film. Imaging the molecule in distinct charge states (neutral and anionic) reveals characteristic differences in the AFM contrast.

Accessing a Charged Intermediate State Involved in the Excitation of Single Molecules.

Intermediate states are elusive to many experimental techniques due to their short lifetimes. Here, by performing single-electron alternate charging scanning tunneling microscopy of molecules on insulators, we accessed a charged intermediate state involved in the rapid toggling of individual metal phthalocyanines deposited on NaCl films. By stabilizing the transient species, we reveal how electron injection into the lowest unoccupied molecular orbital leads to a pronounced change in the adsorption geometry, characterized by a different azimuthal orientation.

Differences in Kynurenine Metabolism During Depressive, Manic, and Euthymic Phases of Bipolar Affective Disorder.

Background & Objective: The kynurenine pathway is involved in inflammatory diseases. Alterations of this pathway were shown in psychiatric entities as well. The aim of this study was to determine whether specific changes in kynurenine metabolism are associated with current mood symptoms in bipolar disorder.

Molecular structure elucidation with charge-state control.

The charge state of a molecule governs its physicochemical properties, such as conformation, reactivity, and aromaticity, with implications for on-surface synthesis, catalysis, photoconversion, and applications in molecular electronics. On insulating, multilayer sodium chloride (NaCl) films, we controlled the charge state of organic molecules and resolved their structures in neutral, cationic, anionic, and dianionic states by atomic force microscopy, obtaining atomic resolution and bond-order discrimination using carbon monoxide (CO)-functionalized tips. We detected changes in conformation, adsorption geometry, and bond-order relations for azobenzene, tetracyanoquinodimethane, and pentacene in multiple charge states.

ADOPTing a new method of partner management for genital chlamydia in New South Wales: findings from a pilot implementation program of patient-delivered partner therapy.

Unlabelled: Background Patient-delivered partner therapy (PDPT) for chlamydia is an effective and safe additional partner management strategy. Some Australian regulatory changes have been made to support PDPT, but implementation guidance is lacking. This paper describes a pilot implementation program of PDPT in New South Wales (NSW), the Australian Development and Operationalisation of Partner Therapy (ADOPT).

Persistent fatigue induced by interferon-alpha: a novel, inflammation-based, proxy model of chronic fatigue syndrome.

The role of immune or infective triggers in the pathogenesis of Chronic Fatigue Syndrome (CFS) is not yet fully understood. Barriers to obtaining immune measures at baseline (i.e.

Controlled Fragmentation of Single Molecules with Atomic Force Microscopy by Employing Doubly Charged States.

By atom manipulation we performed on-surface chemical reactions of a single molecule on a multilayer insulating film using noncontact atomic force microscopy. The single-electron sensitivity of atomic force microscopy allows us to follow the addition of single electrons to the molecule and the investigation of the reaction products. By performing a novel strategy based on long-lived doubly charged states a single molecule is fragmented.