Ultrafast Dissociation Dynamics of the Sensitive Explosive Ethylene Glycol Dinitrate.

Ethylene glycol dinitrate (EGDN) is a nitrate ester explosive widely used in military ordnance and missile systems. This study investigates the decomposition dynamics of the EGDN cation using a comprehensive approach that combines femtosecond time-resolved mass spectrometry (FTRMS) experiments with electronic structure and molecular dynamics computations. We identify three distinct dissociation time scales for the metastable EGDN cation of approximately 40-60 fs, 340-450 fs, and >2 ps.

Advocacy in Action: International Patient Group Improves Hereditary Angioedema Diagnosis and Care Across the Asia-Pacific.

This study demonstrates that patient advocacy groups significantly enhance medication availability and improve diagnosis of hereditary angioedema (HAE), particularly in emerging economies within the Asia-Pacific region. This study supports integrating patient advocacy group involvement into management guidelines, emphasising their role in improving access to diagnostics and treatment for HAE.

Solid-state synthesis of SiGe nanoalloys with composition-tunable energy gaps and visible to near infrared optical properties.

SiGe alloy nanocrystals (NCs) are a class of benign semiconductors that show size and composition-tunable energy gaps and promising optical properties because of the lattice disorder. The random distribution of elements within the alloys can lead to efficient light-matter interactions, making them attractive for Si-compatible optoelectronic devices, transistors, charge storage, and memory applications. However, the fabrication of discrete, quantum-confined alloys has proved a challenging task.

Canonical coupled cluster binding benchmark for nanoscale noncovalent complexes at the hundred-atom scale.

In this study, we introduce two datasets for nanoscale noncovalent binding, featuring complexes at the hundred-atom scale, benchmarked using coupled cluster with single, double, and perturbative triple [CCSD(T)] excitations extrapolated to the complete basis set (CBS) limit. The first dataset, L14, comprises 14 complexes with canonical CCSD(T)/CBS benchmarks, extending the applicability of CCSD(T)/CBS binding benchmarks to systems as large as 113 atoms. The second dataset, vL11, consists of 11 even larger complexes, evaluated using the local CCSD(T)/CBS method with stringent thresholds, covering systems up to 174 atoms.

Formation of complex organics by covalent and non-covalent interactions of the sequential reactions of 1-4 acrylonitrile molecules with the benzonitrile radical cation.

Benzonitrile molecules are present in ionizing environments including interstellar clouds and solar nebulae, where their ions can form adducts with neutral molecules such as acrylonitrile leading to the formation of a variety of nitrogen-containing complex organics. Herein, we report on the formation of complex organics by the sequential reactions of 1-4 acrylonitrile (CNH) molecules with the benzonitrile radical cation (CNH˙). The results reveal the formation of the covalently bonded -acrylonitrile-benzonitrile radical cation (CNH˙) with a rate coefficient of 2.

Enhanced phosphate removal from aqueous environments using three-dimensional La-doped carboxylic carbon nanotubes/alginate: Performance and mechanisms.

The excessive amounts of phosphorus (P) discharged and usage have caused eutrophication and algal blooms, which seriously jeopardize the environment even the human health. In this study, carbon nanotubes (CNTs) served as carriers to develop a lanthanum-based sodium alginate hydrogel (La-CNT-COOH/SA) aimed at efficiently removing phosphate from wastewater. Characterization results confirmed successful deposition of La(OH) nanoparticles onto CNT-COOH.

Reconstruction of Allen's type IV fingertip amputation via bilateral unequal-sized hallux osteo-onychocutaneous free flaps: A retrospective study with 5-year follow-up.

Purpose: The reconstruction of Allen's type IV fingertip amputation is a clinical challenge. Our team designed bilateral unequal-sized hallux osteo-onychocutaneous free flaps for the long-term reconstruction of Allen's type IV fingertip amputation and conducted a retrospective study with a 5-year follow-up aims to evaluate the effects of this technique.

Methods: A retrospective analysis with a 5-year follow-up including 13 patients with Allen's type IV fingertip amputation who were admitted to our hospital from January 2010 to January 2017 was conducted.

A Draft Pacific Ancestry Pangenome Reference.

Individuals of Pacific ancestry suffer some of the highest rates of health disparities yet remain vastly underrepresented in genomic research, including currently available linear and pangenome references. To begin addressing this, we developed the first Pacific ancestry pangenome reference using 23 individuals with diverse Pacific ancestry. We assembled 46 haploid genomes from these 23 individuals, resulting in highly accurate and contiguous genome assemblies with an average quality value of 55.

Association between oxidative balance score and female infertility from the national health and nutrition examination survey 2013-2018.

Background: The correlation between oxidative stress and female infertility pathogenesis was established, and the oxidative balance score (OBS) can serve as a measure of overall oxidative stress burden within an individual. Prior reports have not addressed the relationship between OBS and female infertility. This study endeavors to investigate the association between infertility risk in female and OBS.

Structure- and Morphology-Controlled Synthesis of Hexagonal Ni Zn P Nanocrystals and Their Composition-Dependent Electrocatalytic Activity for Hydrogen Evolution Reaction.

Nickel phosphides are an emerging class of earth-abundant catalysts for hydrogen generation through water electrolysis. However, the hydrogen evolution reaction (HER) activity of NiP is lower than that of benchmark Pt group catalysts. To address this limitation, an integrated theoretical and experimental study was performed to enhance the HER activity and stability of hexagonal NiP through doping with synergistic transition metals.

Improving second-order Møller-Plesset perturbation theory for noncovalent interactions with the machine learning-corrected ab initio dispersion potential.

In this work, we utilize our recently developed machine learning (ML)-corrected ab initio dispersion (aiD) potential, known as D3-ML, which is based on the comprehensive SAPT10K dataset and relies solely on Cartesian coordinates as input, to address the dispersion deficiencies in second-order Møller-Plesset perturbation theory (MP2) by replacing its problematic dispersion and exchange-dispersion terms with D3-ML. This leads to the development of a new dispersion-corrected MP2 method, MP2+aiD(CCD), which outperforms other spin-component-scaled and dispersion-corrected MP2 methods as well as popular ML models for predicting noncovalent interactions across various datasets, including S66 × 8, NAP6 (containing 6 naphthalene dimers), L7, S12L, DNA-ellipticine, the C60 dimer, and C60[6]CPPA. In addition, MP2+aiD(CCD) exhibits comparable or even superior performance compared to the contemporary ωB97M-V functional.

Ab initio dispersion potentials based on physics-based functional forms with machine learning.

In this study, we introduce SAPT10K, a comprehensive dataset comprising 9982 noncovalent interaction energies and their binding energy components (electrostatics, exchange, induction, and dispersion) for diverse intermolecular complexes of 944 unique dimers. These complexes cover significant portions of the intermolecular potential energy surface and were computed using higher-order symmetry-adapted perturbation theory, SAPT2+(3)(CCD), with a large aug-cc-pVTZ basis set. The dispersion energy values in SAPT10K serve as crucial inputs for refining the ab initio dispersion potentials based on Grimme's D3 and many-body dispersion (MBD) models.

Optimizing Ionomer Distribution in Anode Catalyst Layer for Stable Proton Exchange Membrane Water Electrolysis.

The high cost of proton exchange membrane water electrolysis (PEMWE) originates from the usage of precious materials, insufficient efficiency, and lifetime. In this work, an important degradation mechanism of PEMWE caused by dynamics of ionomers over time in anode catalyst layer (ACL), which is a purely mechanical degradation of microstructure, is identified. Contrary to conventional understanding that the microstructure of ACL is static, the micropores are inclined to be occupied by ionomers due to the localized swelling/creep/migration, especially near the ACL/PTL (porous transport layer) interface, where they form transport channels of reactant/product couples.

Photodissociation Dynamics of the Highly Stable -Nitroaniline Cation.

-Nitroaniline (ONA) is a model for the insensitive high explosive 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) that shares strong hydrogen bonding character between adjacent nitro and amino groups. This work reports femtosecond time-resolved mass spectrometry (FTRMS) measurements and theoretical calculations that explain the high stability of the ONA cation compared with related nitroaromatic molecules. Ab initio calculations found that the lowest-lying electronic excited state of the ONA cation, D, lies more than 2 eV above the ground state, and the energetic barriers to rearrangement and dissociation reactions exceed this D energy.

Bio-mechanical effects of femoral neck system versus cannulated screws on treating young patients with Pauwels type III femoral neck fractures: a finite element analysis.

Introduction: As a novel internal fixation for femoral neck fractures, the femoral neck system has some advantages for young Pauwels type III femoral neck fractures without clear biomechanical effects and mechanisms. Thus, the objection of the study is to realize the biomechanical effects and mechanism of FNS cannulated screws on treating young patients with Pauwels type III femoral neck fractures compared to cannulated screws which are commonly used for femoral neck fractures by finite element analysis.

Methods: Firstly, the model of young Pauwels type III femoral neck fractures, femoral neck system (FNS), and three cannulated screws (CS) arranged in an inverted triangle were established, and the internal fixations were set up to fix young Pauwels type III femoral neck fractures.

Analysis of two overlapping fragmentation approaches in density matrix construction: GMBE-DM ADMA.

In this study, we conduct a comparative analysis of two density matrix construction methods: the generalized many-body expansion for building density matrices (GMBE-DM) based on the set-theoretical principle of inclusion/exclusion and the adjustable density matrix assembler (ADMA) based on the Mulliken-Mezey ansatz. We apply these methods to various noncovalent clusters, including water clusters, ion-water clusters, and ion-pair clusters, using both small 6-31G(d) and large def2-TZVPPD basis sets. Our findings reveal that the GMBE-DM method, particularly when combined with the purification scheme and truncation at the one-body level [GMBE(1)-DM-P], exhibits superior performance across all test systems and basis sets.