"Metallic" carbon nanotubes exhibit quasiparticle gaps when isolated from a screening environment. The gap-opening mechanism is expected to be of electronic origin, but the precise nature is debated. In this work, we show that hybrid density functional theory predicts a set of excitonic instabilities capable of opening gaps of the size found in experiment. The excitonic instabilities are coupled to vibrational modes and, in particular, the modes associated with the ${\bf \Gamma}-E_{2g}$ and ${\bf K}-A'_1$ Kohn anomalies of graphene, inducing Peierls lattice distortions with a strong electron-phonon coupling. In the larger tubes, the longitudinal optical phonon mode becomes a purely electronic dimerization that is fully symmetry conserving in the zigzag and chiral tubes, but breaks the symmetry in the armchair tubes. The resulting gaps are universal (i.e., independent of chirality) and scale as 1/R with tube radius.

The accessibility of long-duration recorders, adapted to sometimes demanding field conditions, has enabled the deployment of extensive animal population monitoring campaigns through ecoacoustics. The effectiveness of automatic signal detection methods, increasingly based on neural approaches, is frequently evaluated solely through machine learning metrics, while acoustic analysis of performance remains rare. As part of the acoustic monitoring of Rock Ptarmigan populations, we propose here a simple method for acoustic analysis of the detection system's performance. The proposed measure is based on relating the signal-to-noise ratio of synthetic signals to their probability of detection. We show how this measure provides information about the system and allows optimisation of its training. We also show how it enables modelling of the detection distance, thus offering the possibility of evaluating its dynamics according to the sound environment and accessing an estimation of the spatial density of calls.

The chemical behavior of water under extreme pressures and temperatures lies at the heart of processes shaping planetary interiors, influences the deep carbon cycle, and underpins innovative high-temperature, high-pressure synthesis of materials. Recent experiments reveal that hydrocarbons immersed in ionized water under extreme conditions transform into heavy hydrocarbons and nanodiamonds. However, the chemistry of water at extreme conditions and its role in hydrocarbon condensation remains poorly understood. Here, using ab initio molecular dynamics simulations with enhanced sampling techniques and machine-learning interatomic potentials, we show that increasing pressure at high temperature induces water ionization, creating a superacid-like environment that favors the protonation of hydrocarbons into transient pentacoordinated carbonium ions like CH$_5^+$. These elusive intermediates release molecular hydrogen and yield highly reactive carbocations, driving hydrocarbon chain growth toward nanodiamonds. We demonstrate how the combination of water ionization and pressure-induced methane polarization leads to superacid-driven hydrocarbon chemistry, famously known at far milder conditions. Our findings reveal, for the first time, a superacid aqueous regime and establish the existence of superacid chemistry under extreme conditions. Moreover, they provide a unifying reaction network that explains chemical transformations in environments such as planetary interiors and high pressure, high temperature experiments.

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement theirs ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

The p-V-T equation of state of magnesium metal has been measured up to 20 GPa and 1500 K using both multianvil and opposite anvil techniques combined with synchrotron X-ray diffraction. To fit the experimental data, the model of Anderson-Grüneisen has been used with fixed parameter {\delta}T. The 300-K bulk modulus of B0 = 32.5(1) GPa and its first pressure derivative, B0' = 3.73(2), have been obtained by fitting available data up to 20 GPa to Murnaghan equation of state. Thermal expansion at ambient pressure has been described using second order polynomial with coefficients a = 25(2)x10-6 K-1 and b = 9.4(4)x10-9 K-2. The parameter describing simultaneous pressure and temperature impact on thermal expansion coefficient (and, therefore, volume) is {\delta}T = 1.5(5). The good agreement between fitted and experimental isobars has been achieved to relative volumes of 0.75. The Mg melting observed by X-ray diffraction and in situ electrical resistivity measurements confirms previous results and additionally confirms the p-T estimations in the vicinity of melting.

Edmond Becquerel invented in 1848 the first colour photographic process. The "photochromatic images" he produced raised several questions, among which the photochromic nature of the sensitized layer. Here, we present the first characterization of the sensitized layer created at the surface of a silver plate or a silver foil according to Becquerel's process, which XIX$^{\text{th}}$ century scientists called "silver photochloride". It is constituted by silver nanoparticles dispersed in a micrometric silver chloride grains matrix. It is thus similar to the widely studied Ag/AgCl composites, which suggests new synthesis routes for these photocatalysts. The chemical composition of the sensitized layer has been identified by complementary spectroscopies (EDX, XPS, HAXPES and EXAFS), while its morphology has been studied by electron microscopies (SEM and STEM). These techniques involve X-ray or electron beams, which can have an impact on the silver chloride-based sensitized layer; a large part of this article hence introduces a study of the beam effects and of the way of reducing them.

We address the problem of constructing accurate mathematical models of the dynamics of complex systems projected on a collective variable. To this aim we introduce a conceptually simple yet effective algorithm for estimating the parameters of Langevin and Fokker-Planck equations from a set of short, possibly out-of-equilibrium molecular dynamics trajectories, obtained for instance from transition path sampling or as relaxation from high free-energy configurations. The approach maximizes the model likelihood based on any explicit expression of the short-time propagator, hence it can be applied to different evolution equations. We demonstrate the numerical efficiency and robustness of the algorithm on model systems, and we apply it to reconstruct the projected dynamics of pairs of C60 and C240 fullerene molecules in explicit water. Our methodology allows reconstructing the accurate thermodynamics and kinetics of activated processes, namely free energy landscapes, diffusion coefficients, and kinetic rates. Compared to existing enhanced sampling methods, we directly exploit short unbiased trajectories at a competitive computational cost.

Discovering new antiferromagnetic compounds is at the forefront of developing future spintronic devices without fringing magnetic fields. The antiferromagnetic gapless semiconducting D03 phase of V3Al was successfully synthesized via arc-melting and annealing. The antiferromagnetic properties were established through synchrotron measurements of the atom-specific magnetic moments, where the magnetic dichroism reveals large and oppositely-oriented moments on individual V atoms. Density functional theory calculations confirmed the stability of a type G antiferromagnetism involving only two-third of the V atoms, while the remaining V atoms are nonmagnetic. Magnetization, x-ray diffraction and transport measurements also support the antiferromagnetism. This archetypal gapless semiconductor may be considered as a cornerstone for future spintronic devices containing antiferromagnetic elements.

There is a huge abundance of viruses and membrane vesicles in seawater. We describe a new full-field, incoherently illuminated, shot-noise limited, common-path interferometric detection method that we couple with the analysis of Brownian motion to detect, quantify, and differentiate biotic nanoparticles. We validated the method with calibrated nanoparticles and homogeneous DNA or this http URL. The smallest virus size that we characterized with a suitable signal-to-noise ratio was around 30 nm in diameter. Analysis of Brownian motions revealed anisotropic trajectories for this http URL further applied the method for vesicles detection and for analysis of coastal and oligotrophic samples from Tara Oceans circumnavigation.

The molecular-to-atomic liquid-liquid transition (LLT) in high-pressure hydrogen is a fundamental topic touching domains from planetary science to materials modeling. Yet, the nature of the LLT is still under debate. To resolve it, numerical simulations must cover length and time scales spanning several orders of magnitude. We overcome these size and time limitations by constructing a fast and accurate machine-learning interatomic potential (MLIP) built on the MACE neural network architecture. The MLIP is trained on Perdew-Burke-Ernzerhof (PBE) density functional calculations and uses a modified loss function correcting for an energy bias in the molecular phase. Classical and path-integral molecular dynamics driven by this MLIP show that the LLT is always supercritical above the melting temperature. The position of the corresponding Widom line agrees with previous ab initio PBE calculations, which in contrast predicted a first-order LLT. According to our calculations, the crossover line becomes a first-order transition only inside the molecular crystal region. These results call for a reconsideration of the LLT picture previously drawn.

Models predict that more than half of all impacting meteoroids should be carbonaceous, reflecting the abundance of carbon-rich asteroids in the main belt and near-Earth space. Yet carbonaceous chondrites represent only about 4% of meteorites recovered worldwide. Here we analyse 7,982 meteoroid impacts and 540 potential meteorite falls from 19 global observation networks and demonstrate that intense thermal stress at low perihelion distances coupled with the filtering effect of Earth`s atmosphere explains this mismatch. Meteoroids repeatedly subjected to intense thermal cycling near the Sun fracture and weaken, removing the most friable objects even before atmospheric entry. Our data also show that tidally disrupted meteoroid streams produce especially fragile fragments that rarely survive to the ground. Consequently, compact, higher-strength, thermally cycled bodies dominate the meteorite record. These findings reconcile the predicted carbonaceous flux with its scarcity in collections, underscoring how orbital evolution and atmospheric filtering shape the materials that reach Earth`s surface.

The crystallographic structure of iron under extreme conditions is a key benchmark for cutting-edge experimental and numerical methods. Moreover, it plays a crucial role in understanding planetary cores, as it significantly influences the interpretation of observational data and, consequently, insights into their internal structure and dynamics. However, even the structure of pure solid iron under the Earth's core conditions remains uncertain, with the commonly expected hexagonal close-packed structure energetically competitive with various cubic lattices. In this study, iron was compressed in a diamond anvil cell to above 200 GPa, and dynamically probed near the melting point using MHz frequency X-ray pulses from the European X-ray Free Electron Laser. The emergence of an additional diffraction line at high temperatures suggests the formation of an entropically stabilized bcc structure. Rapid heating and cooling cycles captured intermediate phases, offering new insights into iron's phase transformation paths. The appearance of the bcc phase near melting at extreme pressures challenges current understanding of the iron phase diagram under Earth's core conditions.

Genomes contain the mutational footprint of an organism's evolutionary history, shaped by diverse forces including ecological factors, selective pressures, and life history traits. The sequentially Markovian coalescent (SMC) is a versatile and tractable model for the genetic genealogy of a sample of genomes, which captures this shared history. Methods that utilize the SMC, such as PSMC and MSMC, have been widely used in evolution and ecology to infer demographic histories. However, these methods ignore common biological features, such as gene flow events and structural variation. Recently, there have been several advancements that widen the applicability of SMC-based methods: inclusion of an isolation with migration model, integration with the multi-species coalescent, incorporation of ecological variables (such as selfing and dormancy), inference of dispersal rates, and many computational advances in applying these models to data. We give an overview of the SMC model and its various recent extensions, discuss examples of biological discoveries through SMC-based inference, and comment on the assumptions, benefits and drawbacks of various methods.

Metal mono-chalcogenide compounds offer a large variety of electronic properties depending on chemical composition, number of layers and stacking-order. Among them, the InSe has attracted much attention due to the promise of outstanding electronic properties, attractive quantum physics, and high photo-response. Metal mono-chalcogenide compounds offer a large variety of electronic properties depending on chemical composition, number of layers and stacking-order. Among them, the InSe has attracted much attention due to the promise of outstanding electronic properties, attractive quantum physics, and high photo-response. Precise experimental determination of the electronic structure of InSe is sorely needed for better understanding of potential properties and device applications. Here, combining scanning tunneling spectroscopy (STS) and two-photon photoemission spectroscopy (2PPE), we demonstrate that InSe exhibits a direct band gap of about 1.25 eV located at the Gamma point of the Brillouin zone (BZ). STS measurements underline the presence of a finite and almost constant density of states (DOS) near the conduction band minimum (CBM) and a very sharp one near the maximum of the valence band (VMB). This particular DOS is generated by a poorly dispersive nature of the top valence band, as shown by angle resolved photoemission spectroscopy (ARPES) investigation. technologies. In fact, a hole effective mass of about m/m0 = -0.95 gammaK direction) was measured. Moreover, using ARPES measurements a spin-orbit splitting of the deeper-lying bands of about 0.35 eV was evidenced. These findings allow a deeper understanding of the InSe electronic properties underlying the potential of III-VI semiconductors for electronic and photonic

The structure of a bipartite interaction network can be described by providing a clustering for each of the two types of nodes. Such clusterings are outputted by fitting a Latent Block Model (LBM) on an observed network that comes from a sampling of species interactions in the field. However, the sampling is limited and possibly uneven. This may jeopardize the fit of the LBM and then the description of the structure of the network by detecting structures which result from the sampling and not from actual underlying ecological phenomena. If the observed interaction network consists of a weighted bipartite network where the number of observed interactions between two species is available, the sampling efforts for all species can be estimated and used to correct the LBM fit. We propose to combine an observation model that accounts for sampling and an LBM for describing the structure of underlying possible ecological interactions. We develop an original inference procedure for this model, the efficiency of which is demonstrated on simulation studies. The pratical interest in ecology of our model is highlighted on a large dataset of plant-pollinator network.

The high-pressure II-III phase transition in solid hydrogen is investigated using the random phase approximation and diffusion Monte Carlo. Good agreement between the methods is found confirming that an accurate treatment of exchange and correlation increases the transition pressure by more than 100 GPa with respect to semilocal density functional approximations. Using an optimized hybrid functional, we then reveal a low-symmetry structure for phase II generated by an out-of-plane librational instability of the C2/c phase III structure. This instability weakens the in-plane polarization of C2/c leading to the well-known experimental signatures of the II-III phase transition such as a sharp shift in vibron frequency, infrared activity and $c/a$ lattice parameter ratio. Finally, we discuss the zero-point vibrational energy that plays an important role in stabilizing phase III at lower pressures.

Meteorites, and in particular primitive meteorites (chondrites), are irreplaceable probes of the solar protoplanetary disk. We review their essential properties and endeavour to place them in astrophysical context. The earliest solar system solids, refractory inclusions, may have formed over the innermost au of the disk and have been transported outward by its expansion or turbulent diffusion. The age spread of chondrite components may be reconciled with the tendency of drag-induced radial drift if they were captured in pressure maxima, which may account for the non-carbonaceous/carbonaceous meteorite isotopic dichotomy. The solid/gas ratio around unity witnessed by chondrules, if interpreted as nebular (non-impact) products, suggests efficient radial concentration and settling at such locations, conducive to planetesimal formation by the streaming instability. The cause of the pressure bumps, e.g. Jupiter or condensation lines, remains to be ascertained.

Singular Spectrum Analysis (SSA) occupies a prominent place in the real signal analysis toolkit alongside Fourier and Wavelet analysis. In addition to the two aforementioned analyses, SSA allows the separation of patterns directly from the data space into the data space, with data that need not be strictly stationary, continuous, or even normally sampled. In most cases, SSA relies on a combination of Hankel or Toeplitz matrices and Singular Value Decomposition (SVD). Like Fourier and Wavelet analysis, SSA has its limitations. The main bottleneck of the method can be summarized in three points. The first is the diagonalization of the Hankel/Toeplitz matrix, which can become a major problem from a memory and/or computational point of view if the time series to be analyzed is very long or heavily sampled. The second point concerns the size of the analysis window, typically denoted as 'L', which will affect the detection of patterns in the time series as well as the dimensions of the Hankel/Toeplitz matrix. Finally, the third point concerns pattern reconstruction: how to easily identify in the eigenvector/eigenvalue space which patterns should be grouped. We propose to address each of these issues by describing a hopefully effective approach that we have been developing for over 10 years and that has yielded good results in our research work.

We present 50-fs, single-shot measurements of the x-ray thermal diffuse scattering (TDS) from copper foils that have been shocked via nanosecond laser-ablation up to pressures above 135~GPa. We hence deduce the x-ray Debye-Waller (DW) factor, providing a temperature measurement. The targets were laser-shocked with the DiPOLE 100-X laser at the High Energy Density (HED) endstation of the European X-ray Free-Electron Laser (EuXFEL). Single x-ray pulses, with a photon energy of 18 keV, were scattered from the samples and recorded on Varex detectors. Despite the targets being highly textured (as evinced by large variations in the elastic scattering), and with such texture changing upon compression, the absolute intensity of the azimuthally averaged inelastic TDS between the Bragg peaks is largely insensitive to these changes, and, allowing for both Compton scattering and the low-level scattering from a sacrificial ablator layer, provides a reliable measurement of $T/\Theta_D^2$, where $\Theta_D$ is the Debye temperature. We compare our results with the predictions of the SESAME 3336 and LEOS 290 equations of state for copper, and find good agreement within experimental errors. We thus demonstrate that single-shot temperature measurements of dynamically compressed materials can be made via thermal diffuse scattering of XFEL radation.

We revisit, via a very simplified set of equations, a linear streaming instability (technically an overstability), which is present in, and potentially important for, dusty protoplanetary disks (Youdin & Goodman 2005). The goal is a better understanding of the physical origin of such instabilities, which are notoriously subtle. Rotational dynamics seem to be essential to this type of instability, which cannot be captured by one-dimensional Cartesian models. Dust `pileups' in moving pressure maxima are an important triggering mechanism of the instability, and drag feedback of dust upon the gas allows these maxima to be strengthened. Coriolis forces and the background drift counteract the effects of the pressure force.