On-liquid surface synthesis of diyne-linked two-dimensional polymer crystals.

The synthesis of thin crystalline two-dimensional polymers (2DPs) typically relies on reversible dynamic covalent reactions. While substantial progress has been made in solution-based and interfacial syntheses, achieving 2DPs through irreversible carbon-carbon coupling reactions remains a formidable challenge. Herein, we present an on-liquid surface (a mixture of N,N-dimethylacetamide and water, DMAc-HO) synthesis method for constructing diyne-linked 2DP (DY2DP) crystals via Glaser coupling, assisted by a perfluoro-surfactant (PFS) monolayer.

Time-resolved vSFG of the water-air interface in an external field.

In the present work we have studied the effect of an external electric field of strength ±0.01 V Å on the water molecules at the water-air interface using molecular dynamics. We calculated the vibrational sum-frequency generation spectra using surface-specific velocity-velocity correlation functions and used this to interpret the preferential orientation of interfacial water molecules in the presence of the field.

Detecting mass mortality events in wildlife populations.

Reports in the literature of mass mortality events (MMEs) involving diverse animal taxa are increasing. Yet, many likely go unobserved due to imperfect detection and infrequent sampling. MMEs involving small, cryptic species, for instance, can be difficult to detect even during the event, and degradation and scavenging of carcasses can make the window for detection very short.

The spatiotemporal dynamics of COVID-19 in Europe: time-series clustering maps 5 distinct trajectories to spatial patterns.

The COVID-19 pandemic affected Europe unevenly, with surges in infections and deaths fluctuating across different regions and time periods. Hyper-localised hotspots and staggered timelines created intense, asynchronous waves of infections and deaths that distort country-level and cumulative data, obscuring the pandemic's spatiotemporal dynamics through aggregation. Despite extensive research comparing states and analysing subnational variance within individual countries, the detailed subnational and transnational dynamics of the COVID-19 pandemic across Europe as a whole have not been comprehensively described.

Recombination effects in laser-driven acceleration of heavy ions.

Recombination effects are shown to modify the charge-state distribution achieved in the acceleration of heavy ions during high-intensity laser-solid interactions. A recombination package has been developed for particle-in-cell codes, which includes dielectronic, radiative, and three-body recombination. One-dimensional simulations were then performed to model a recent experiment, where 4.

Fermionic Free Energies from Ab Initio Path Integral Monte Carlo Simulations of Fictitious Identical Particles.

We combine the recent η-ensemble path integral Monte Carlo approach to the free energy [Dornheim et al. , L041114] with a recent fictitious partition function technique based on inserting a continuous variable that interpolates between the bosonic and Fermionic limits [Xiong and Xiong , 094112] to deal with the Fermion sign problem. As a practical example, we apply our setup to the warm, dense, uniform electron gas over a broad range of densities and temperatures.

Second roton feature in the strongly coupled electron liquid.

We present extensive ab initio path integral Monte Carlo (PIMC) results for the dynamic properties of the finite temperature uniform electron gas (UEG) over a broad range of densities, 2 ≤ rs ≤ 300. We demonstrate that the direct analysis of the imaginary-time density-density correlation function (ITCF) allows for a rigorous assessment of the density and temperature dependence of the previously reported roton-type feature [Dornheim et al., Phys.

Computational Guide to Optimize Electric Conductance in MoS Films.

Molybdenum disulfide (MoS) is a high-potential material for nanoelectronic applications, especially when thinned to a few layers. Liquid-phase exfoliation enables large-scale fabrication of thin films comprising single- and few-layer flakes of MoS or other transition-metal dichalcogenides (TMDCs), exhibiting variations in the flake size, geometry, edge terminations, and overlapping areas. Electronic conductivity of such films is thus determined by two contributions: the intraflake conductivity, reflecting the value of each single layer, and charge transport across these overlapping flakes.

Influence of Internal Interfaces on the Structure and Dynamics of IL-Based Electrolytes Confined in a Metal-Organic Framework.

Hybrid solid-state electrolytes, which combine ionic liquids with metal-organic frameworks, offer a promising approach to enhancing the safety and energy density of next-generation batteries. A thorough understanding of the interplay between the solid and liquid phases in hybrid solid-state electrolytes is crucial for optimizing their performance as battery electrolytes. This study investigates how interactions between different ionic liquid-based electrolytes and the metal-organic framework ZIF-8 influence the coordination and dynamics of Li in confinement.

Feasibility of prompt gamma verification for cone-beam computed tomography-based online adaptive proton therapy.

Background And Purpose: Prompt-gamma based treatment verification, such as prompt-gamma imaging (PGI), is crucial for detecting anatomical changes and serving as safety net during proton therapy treatments. This is especially important in an online-adaptive setting, when imaging will be based on cone-beam computed tomography (CBCT). This study investigated whether PGI, proven effective to detect relevant anatomical changes in clinical settings, can also verify treatment plans adapted on CBCTs, particularly the reliability of CBCT-based PGI-simulations of expected prompt-gamma distributions, a key requirement for PGI-based verification.

Unraveling electronic correlations in warm dense quantum plasmas.

The study of matter at extreme densities and temperatures has emerged as a highly active frontier at the interface of plasma physics, material science and quantum chemistry with relevance for planetary modeling and inertial confinement fusion. A particular feature of such warm dense matter is the complex interplay of Coulomb interactions, quantum effects, and thermal excitations, making its rigorous theoretical description challenging. Here, we demonstrate how ab initio path integral Monte Carlo simulations allow us to unravel this intricate interplay for the example of strongly compressed beryllium, focusing on two X-ray Thomson scattering data sets obtained at the National Ignition Facility.

Regularized Gradient Statistics Improve Generative Deep Learning Models of Super Resolution Microscopy.

It is shown that regularizing the signal gradient statistics during training of deep-learning models of super-resolution fluorescence microscopy improves the generated images. Specifically, regularizing the images in the training data set is proposed to have gradient and Laplacian statistics closer to those expected for natural-scene images. The BioSR data set of matched pairs of diffraction-limited and super-resolution images is used to evaluate the proposed regularization in a state-of-the-art generative deep-learning model of super-resolution microscopy, the Conditional Variational Diffusion Model (CVDM).

A Benchmark for Virus Infection Reporter Virtual Staining in Fluorescence and Brightfield Microscopy.

Detecting virus-infected cells in light microscopy requires a reporter signal commonly achieved by immunohistochemistry or genetic engineering. While classification-based machine learning approaches to the detection of virus-infected cells have been proposed, their results lack the nuance of a continuous signal. Such a signal can be achieved by virtual staining.

Green's Function Perspective on the Nonlinear Density Response of Quantum Many-Body Systems.

We derive equations of motion for higher order density response functions using the theory of thermodynamic Green's functions. We also derive expressions for the higher order generalized dielectric functions and polarization functions. Moreover, we relate higher order response functions and higher order collision integrals within the Martin-Schwinger hierarchy.

A digital photography dataset for Vaccinia Virus plaque quantification using Deep Learning.

Virological plaque assay is the major method of detecting and quantifying infectious viruses in research and diagnostic samples. Furthermore, viral plaque phenotypes contain information about the life cycle and spreading mechanism of the virus forming them. While some modernisations have been proposed, the conventional assay typically involves manual quantification of plaque phenotypes, which is both laborious and time-consuming.

2D Conjugated Metal-Organic Frameworks as Electrocatalysts for Boosting Glycerol Upgrading Coupled with Hydrogen Production.

The valorisation of glycerol using renewable electricity is recognised as an effective and attractive approach for producing high-value compounds from biomass byproducts. 2D conjugated metal-organic frameworks (2D c-MOFs) have emerged as promising electrocatalysts due to their tunable structures, high electronic conductivity, and efficient utilisation of well-defined active centres. In this study, we report the first systematic investigation of 2D c-MOFs containing Ni-X (X = O or N) moieties for the glycerol oxidation reaction (GOR), examining key factors influencing both electrocatalytic activity and selectivity.

Partial adaptation for online-adaptive proton therapy triggered by during-delivery treatment verification: Feasibility study on prostate cancer treatments.

Background And Purpose: Online treatment verification during proton therapy delivery may detect deviations due to anatomical changes occurring along the treatment course and trigger immediate intervention, if necessary. We investigated the potential of partial plan adaptation in two-field prostate cancer treatments as a solution for online-adaptive proton therapy (OAPT) after the detection of relevant treatment deviations during the first field delivery.

Materials And Methods: In a retrospective study, ten fractions from eight prostate cancer patients with prompt gamma imaging (PGI) detected treatment deviations, which were confirmed on respective in-room control computed tomography (cCT) scans, were considered.

Nitrile Groups as Build-In Molecular Sensors for Interfacial Effects at Electrocatalytically Active Carbon-Nitrogen Materials.

Electrocatalytic reactions are influenced by various interfacial phenomena including nonspecific interaction forces. For many examples, their contributions to the catalytic cycle have yet to be identified. Noncovalent interactions between the electrode and the electrolyte can be described by the local electric field environment at the interface and are experimentally accessible based on the Vibrational Stark Effect.

Solution-Processable Electronic-Grade 2D WTe Enabled by Synergistic Dual Ammonium Intercalation.

Tungsten ditelluride (WTe) exhibits thickness-dependent properties, including magnetoresistance, ferroelectricity, and superconductivity, positioning it as an ideal candidate for nanoelectronics and spintronics. Therefore, the scalable synthesis of WTe with defined thicknesses down to the monolayer limit is crucial for unlocking these properties. Here, we introduce a universal electrolyte chemistry utilizing dual-ammonium compounds to exfoliate WTe, enabling precise control over the intercalation stages and flake thicknesses.

Global Roadkill Data: a dataset on terrestrial vertebrate mortality caused by collision with vehicles.

Roadkill is widely recognized as one of the primary negative effects of roads on many wildlife species and also has socioeconomic impacts when they result in accidents. A comprehensive dataset of roadkill locations is essential to evaluate the factors contributing to roadkill risk and to enhance our comprehension of its impact on wildlife populations and socioeconomic dimensions. We undertook a compilation of roadkill records, encompassing both published and unpublished data gathered from road surveys or opportunistic sources.

Testing-isolation interventions will likely be insufficient to contain future novel disease outbreaks.

Rapid identification and isolation of infected individuals with diagnostic testing plays a critical role in combating invasions of novel human pathogens. Unfortunately, unprepared health agencies may struggle to meet the massive testing capacity demands imposed by an outbreaking novel pathogen, potentially resulting in a failure of epidemic containment as occurred with COVID-19. Despite the critical importance of understanding the likelihood of such an outcome, it remains unclear how the particular characteristics of a novel disease will impact the magnitude of resource constraints on controllability.

Photoconductivity Switching in Semiconducting Two-Dimensional Crystals via Molecular Tetris.

Two-dimensional organic materials are mainly constructed by using orthogonal anisotropic connectivity of covalent bonding and π-π stacking. The noncovalent connectivity between building blocks is presumed to be too delicate to stabilize the two-dimensional (2D) layers. Contrary to this assumption, we constructed graphite-like 2D layered material by utilizing pure noncovalent connectivity, i.

Predicting risk to bat species from wind turbine collision in Southeast Asia.

Wind farms can pose significant risks to bat populations through collisions with turbines, habitat loss, and effects on behavior. With its rich bat diversity and expanding wind power industry, Southeast Asia lacks sufficient data to assess the risks posed to bat species from wind turbine collisions. We aimed to develop a predictive framework for assessing wind turbine risk to bats in Southeast Asia based on global bat fatality data and trait-based assessments.

Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding.

The extended tight binding (xTB) family of methods opened many new possibilities in the field of computational chemistry. Within just 5 years, the GFN2-xTB parametrization for all elements up to = 86 enabled more than a thousand applications, which were previously not feasible with other electronic structure methods. The xTB methods provide a robust and efficient way to apply quantum mechanics-based approaches for obtaining molecular geometries, computing free energy corrections or describing noncovalent interactions and found applicability for many more targets.

Heteroatom-Synergistic Effect on Anchoring Polysulfides In Chalcone-Linked Nanographene Covalent Organic Frameworks for High-Performance Li─S Batteries.

Lithium-sulfur (Li─S) batteries are an attractive option for future energy storage devices because they offer higher theoretical specific capacity, energy density, and cost-effectiveness than commercial lithium-ion batteries. However, the practical applications of Li─S batteries are significantly limited by the shuttle effect caused by intermediate lithium polysulfides (LiPSs) and slow redox kinetics. In this study, the molecular engineering of chalcone-linked, sp-bonded nanographene-type covalent organic frameworks (COFs) as sulfur hosts is reported to enhance interactions with LiPSs, thereby effectively suppressing the shuttle effect.