TREXIO: A file format and library for quantum chemistry.

TREXIO is an open-source file format and library developed for the storage and manipulation of data produced by quantum chemistry calculations. It is designed with the goal of providing a reliable and efficient method of storing and exchanging wave function parameters and matrix elements, making it an important tool for researchers in the field of quantum chemistry. In this work, we present an overview of the TREXIO file format and library.

Passive limb training modulates respiratory rhythmic bursts.

Exercise modifies respiratory functions mainly through the afferent feedback provided by exercising limbs and the descending input from suprapontine areas, two contributions that are still underestimated in vitro. To better characterize the role of limb afferents in modulating respiration during physical activity, we designed a novel experimental in vitro platform. The whole central nervous system was isolated from neonatal rodents and kept with hindlimbs attached to an ad-hoc robot (Bipedal Induced Kinetic Exercise, BIKE) driving passive pedaling at calibrated speeds.

Spin-Liquid Insulators Can Be Landau's Fermi Liquids.

The long search for insulating materials that possess low-energy quasiparticles carrying electron's quantum numbers except charge-inspired by the neutral spin-1/2 excitations, the so-called spinons, exhibited by Anderson's resonating-valence-bond state-seems to have reached a turning point after the discovery of several Mott insulators displaying the same thermal and magnetic properties as metals, including quantum oscillations in a magnetic field. Here, we show that such anomalous behavior is not inconsistent with Landau's Fermi liquid theory of quasiparticles at a Luttinger surface. That is the manifold of zeros within the Brillouin zone of the single-particle Green's function at zero frequency, and which thus defines the spinon Fermi surface conjectured by Anderson.

Distributed processing for value-based choice by prelimbic circuits targeting anterior-posterior dorsal striatal subregions in male mice.

Fronto-striatal circuits have been implicated in cognitive control of behavioral output for social and appetitive rewards. The functional diversity of prefrontal cortical populations is strongly dependent on their synaptic targets, with control of motor output mediated by connectivity to dorsal striatum. Despite evidence for functional diversity along the anterior-posterior striatal axis, it is unclear how distinct fronto-striatal sub-circuits support value-based choice.

Toward Chemical Accuracy Using the Jastrow Correlated Antisymmetrized Geminal Power .

Herein, we report accurate atomization energy calculations for 55 molecules in the Gaussian-2 (G2) set using lattice regularized diffusion Monte Carlo (LRDMC). We compare the Jastrow-Slater determinant with a more flexible JsAGPs (Jastrow correlated antisymmetrized geminal power with singlet correlation) . AGPs is built from pairing functions, which explicitly include pairwise correlations among electrons, and hence, this is expected to be more efficient in recovering the correlation energy.

Topological Data Analysis for Revealing the Structural Origin of Density Anomalies in Silica Glass.

Topological data analysis (TDA) is a newly emerging and powerful tool for understanding the medium-range structure ordering of multiscale data. This study investigates the density anomalies observed during the cooling of liquid silica from a topological point of view using TDA. The density of liquid silica does not monotonically increase during cooling; it instead shows a maximum and minimum.

Influence of stent-induced vessel deformation on hemodynamic feature of bloodstream inside ICA aneurysms.

One of the effective treatment options for intracranial aneurysms is stent-assisted coiling. Though, previous works have demonstrated that stent usage would result in the deformation of the local vasculature. The effect of simple stent on the blood hemodynamics is still uncertain.

Molecular Basis of RNA-Driven ATP Hydrolysis in DExH-Box Helicases.

The spliceosome machinery catalyzes precursor messenger (pre-m)RNA splicing. In each cycle, the spliceosome experiences massive compositional and conformational remodeling fueled by the concerted action of specific RNA-dependent ATPases/helicases. Intriguingly, these enzymes are allosterically activated to perform ATP hydrolysis and trigger helicase activity only upon pre-mRNA binding.

The collective burst mechanism of angular jumps in liquid water.

Understanding the microscopic origins of collective reorientational motions in aqueous systems requires techniques that allow us to reach beyond our chemical imagination. Herein, we elucidate a mechanism using a protocol that automatically detects abrupt motions in reorientational dynamics, showing that large angular jumps in liquid water involve highly cooperative orchestrated motions. Our automatized detection of angular fluctuations, unravels a heterogeneity in the type of angular jumps occurring concertedly in the system.

Intrinsic Dimension Estimation for Discrete Metrics.

Real-world datasets characterized by discrete features are ubiquitous: from categorical surveys to clinical questionnaires, from unweighted networks to DNA sequences. Nevertheless, the most common unsupervised dimensional reduction methods are designed for continuous spaces, and their use for discrete spaces can lead to errors and biases. In this Letter we introduce an algorithm to infer the intrinsic dimension (ID) of datasets embedded in discrete spaces.

Mott Quantum Critical Points at Finite Doping.

We demonstrate that a finite-doping quantum critical point (QCP) naturally descends from the existence of a first-order Mott transition in the phase diagram of a strongly correlated material. In a prototypical case of a first-order Mott transition the surface associated with the equation of state for the homogeneous system is "folded" so that in a range of parameters stable metallic and insulating phases exist and are connected by an unstable metallic branch. Here we show that tuning the chemical potential, the zero-temperature equation of state gradually unfolds.

Suprapontine Structures Modulate Brainstem and Spinal Networks.

Several spinal motor output and essential rhythmic behaviors are controlled by supraspinal structures, although their contribution to neuronal networks for respiration and locomotion at birth still requires better characterization. As preparations of isolated brainstem and spinal networks only focus on local circuitry, we introduced the in vitro central nervous system (CNS) from neonatal rodents to simultaneously record a stable respiratory rhythm from both cervical and lumbar ventral roots (VRs).Electrical pulses supplied to multiple sites of brainstem evoked distinct VR responses with staggered onset in the rostro-caudal direction.

High-Performance Implantable Sensors based on Anisotropic Magnetoresistive LaSrMnO for Biomedical Applications.

We present the design, fabrication, and characterization of an implantable neural interface based on anisotropic magnetoresistive (AMR) magnetic-field sensors that combine reduced size and high performance at body temperature. The sensors are based on LaSrMnO (LSMO) as a ferromagnetic material, whose epitaxial growth has been suitably engineered to get uniaxial anisotropy and large AMR output together with low noise even at low frequencies. The performance of LSMO sensors of different film thickness and at different temperatures close to 37 °C has to be explored to find an optimum sensitivity of ∼400%/T (with typical detectivity values of 2 nT·Hz at a frequency of 1 Hz and 0.

Ranking the information content of distance measures.

Real-world data typically contain a large number of features that are often heterogeneous in nature, relevance, and also units of measure. When assessing the similarity between data points, one can build various distance measures using subsets of these features. Finding a small set of features that still retains sufficient information about the dataset is important for the successful application of many statistical learning approaches.

How Occam's razor guides human decision-making.

Occam's razor is the principle that, all else being equal, simpler explanations should be preferred over more complex ones. This principle is thought to guide human decision-making, but the nature of this guidance is not known. Here we used preregistered behavioral experiments to show that people tend to prefer the simpler of two alternative explanations for uncertain data.

Graphene Oxide Nanosheets Reduce Astrocyte Reactivity to Inflammation and Ameliorate Experimental Autoimmune Encephalomyelitis.

In neuroinflammation, astrocytes play multifaceted roles that regulate the neuronal environment. Astrocytes sense and respond to pro-inflammatory cytokines (CKs) and, by a repertoire of intracellular Ca signaling, contribute to disease progression. Therapeutic approaches wish to reduce the overactivation in Ca signaling in inflammatory-reactive astrocytes to restore dysregulated cellular changes.

Role of ATP in migraine mechanisms: focus on P2X3 receptors.

Migraine is a major health burden worldwide with complex pathophysiology and multifarious underlying mechanisms. One poorly understood issue concerns the early steps in the generation of migraine pain. To elucidate the basic process of migraine pain further, it seems useful to consider key molecular players that may operate synergistically to evoke headache.

Impaired synaptic plasticity in an animal model of autism exhibiting early hippocampal GABAergic-BDNF/TrkB signaling alterations.

In Neurodevelopmental Disorders, alterations of synaptic plasticity may trigger structural changes in neuronal circuits involved in cognitive functions. This hypothesis was tested in mice carrying the human R451C mutation of gene (NLG3 KI), found in some families with autistic children. To this aim, the spike time dependent plasticity (STDP) protocol was applied to immature GABAergic Mossy Fibers (MF)-CA3 connections in hippocampal slices from NLG3 KI mice.

Graph lesion-deficit mapping of fluid intelligence.

Fluid intelligence is arguably the defining feature of human cognition. Yet the nature of its relationship with the brain remains a contentious topic. Influential proposals drawing primarily on functional imaging data have implicated 'multiple demand' frontoparietal and more widely distributed cortical networks, but extant lesion-deficit studies with greater causal power are almost all small, methodologically constrained, and inconclusive.

Frictionless nanohighways on crystalline surfaces.

The understanding of friction at nano-scales, ruled by the regular arrangement of atoms, is surprisingly incomplete. Here we provide a unified understanding by studying the interlocking potential energy of two infinite contacting surfaces with arbitrary lattice symmetries, and extending it to finite contacts. We categorize, based purely on geometrical features, all possible contacts into three different types: a structurally lubric contact where the monolayer can move isotropically without friction, a corrugated and strongly interlocked contact, and a newly discovered directionally structurally lubric contact where the layer can move frictionlessly along one specific direction and retains finite friction along all other directions.

Prediction at the intersection of sentence context and word form: Evidence from eye-movements and self-paced reading.

A key issue in language processing is how we recognize and understand words in sentences. Research on sentence reading indicates that the time we need to read a word depends on how (un)expected it is. Research on single word recognition shows that each word also has its own recognition dynamics based on the relation between its orthographic form and its meaning.

Role of Monovalent Ions in the NKCC1 Inhibition Mechanism Revealed through Molecular Simulations.

The secondary active Na-K-Cl cotransporter 1 (NKCC1) promotes electroneutral uptake of two chloride ions, one sodium ion and one potassium ion. NKCC1 regulates Cl homeostasis, thus being implicated in transepithelial water transport and in neuronal excitability. Aberrant NKCC1 transport is linked to a variety of human diseases.

Assessing the Efficacy of Whole-Body Titanium Dental Implant Surface Modifications in Inducing Adhesion, Proliferation, and Osteogenesis in Human Adipose Tissue Stem Cells.

Background: Although the influence of titanium implants' micro-surface properties on titanium discs has been extensively investigated, the research has not taken into consideration their whole-body effect, which may be considered possible using a combinatorial approach.

Methods: Five titanium dental implants with a similar moderate roughness and different surface textures were thoroughly characterized. The cell adhesion and proliferation were assessed after adipose-tissue-derived stem cells (ADSCs) were seeded on whole-body implants.