Treatment of asymptotic non-adiabatic couplings with higher order reprojection method in the diabatic representation.

The problem of asymptotic non-adiabatic couplings in heavy particle collisions is treated using the reprojection method. The mixing matrix that mixes the asymptotic solutions of the coupled states to obtain appropriate boundary conditions is here derived to second order, yielding a faster convergence of the cross section. In addition, the reprojection method is implemented in a diabatic representation and applied to inelastic scattering of Li + Na and H + H collisions and to mutual neutralization in H+ + H- collisions.

Multiferroicity and Topology in Twisted Transition Metal Dichalcogenides.

Van der Waals heterostructures have recently emerged as an exciting platform for investigating the effects of strong electronic correlations, including various forms of magnetic or electrical orders. Here, we perform an unbiased exact diagonalization study of the effects of interactions on topological flat bands of twisted transition metal dichalcogenides (TMDs) at odd integer fillings. For hole-filling ν_{h}=1, we find that the Chern insulator phase, expected from interaction-induced spin-valley polarization of the bare bands, is quite fragile, and gives way to spontaneous multiferroic order-coexisting ferroelectricity and ferromagnetism, in the presence of long-range Coulomb repulsion.

Extending the Tavis-Cummings model for molecular ensembles-Exploring the effects of dipole self-energies and static dipole moments.

Strong coupling of organic molecules to the vacuum field of a nanoscale cavity can be used to modify their chemical and physical properties. We extend the Tavis-Cummings model for molecular ensembles and show that the often neglected interaction terms arising from the static dipole moment and the dipole self-energy are essential for a correct description of the light-matter interaction in polaritonic chemistry. On the basis of a full quantum description, we simulate the excited-state dynamics and spectroscopy of MgH+ molecules resonantly coupled to an optical cavity.

Do Molecular Geometries Change Under Vibrational Strong Coupling?

As pioneering experiments have shown, strong coupling between molecular vibrations and light modes in an optical cavity can significantly alter molecular properties and even affect chemical reactivity. However, the current theoretical description is limited and far from complete. To explore the origin of this exciting observation, we investigate how the molecular structure changes under strong light-matter coupling using an ab initio method based on the cavity Born-Oppenheimer Hartree-Fock ansatz.

From glycans to green biotechnology: exploring cell wall dynamics and phytobiota impact in plant glycopathology.

Filamentous plant pathogens, including fungi and oomycetes, pose significant threats to cultivated crops, impacting agricultural productivity, quality and sustainability. Traditionally, disease control heavily relied on fungicides, but concerns about their negative impacts motivated stakeholders and government agencies to seek alternative solutions. Biocontrol agents (BCAs) have been developed as promising alternatives to minimize fungicide use.

Homotopy, symmetry, and non-Hermitian band topology.

Non-Hermitian matrices are ubiquitous in the description of nature ranging from classical dissipative systems, including optical, electrical, and mechanical metamaterials, to scattering of waves and open quantum many-body systems. Seminal line-gap and point-gap classifications of non-Hermitian systems using K-theory have deepened the understanding of many physical phenomena. However, ample systems remain beyond this description; reference points and lines do not in general distinguish whether multiple non-Hermitian bands exhibit intriguing exceptional points, spectral braids and crossings.

Electron superhalogens as positronium superhalogens.

Positronium (Ps) exhibits the ability to form energetically stable complexes with atoms and molecules before annihilation occurs. In particular, F, a halogen, shows the highest reported positronium binding energy (2.95 eV) in the periodic table.

Chiral edge transport along domain walls in magnetic topological insulator nanoribbons.

Quantum anomalous Hall insulators are topologically characterized by non-zero integer Chern numbers, the sign of which depends on the direction of the exchange field that breaks time-reversal symmetry. This feature allows the manipulation of the conducting chiral edge states present at the interface of two magnetic domains with opposite magnetization and opposite Chern numbers. Motivated by this broad understanding, the present study investigates the quantum transport properties of a magnetizedBi2Se3topological insulator nanoribbon with a domain wall (DW) oriented either parallel or perpendicular to the transport direction.

Unveiling a common phase transition pathway of high-density amorphous ices through time-resolved x-ray scattering.

Here, we investigate the hypothesis that despite the existence of at least two high-density amorphous ices, only one high-density liquid state exists in water. We prepared a very-high-density amorphous ice (VHDA) sample and rapidly increased its temperature to around 205 ± 10 K using laser-induced isochoric heating. This temperature falls within the so-called "no-man's land" well above the glass-liquid transition, wherein the IR laser pulse creates a metastable liquid state.

TDDFT and the x-ray absorption spectrum of liquid water: Finding the "best" functional.

We investigate the performance of time-dependent density functional theory (TDDFT) for reproducing high-level reference x-ray absorption spectra of liquid water and water clusters. For this, we apply the integrated absolute difference (IAD) metric, previously used for x-ray emission spectra of liquid water [T. Fransson and L.

Controllable Manipulation of Semifluxon States in Phase-Shifted Josephson Junctions.

The utilization of Josephson vortices as information carriers in superconducting digital electronics is hindered by the lack of reliable displacement and localization mechanisms. In this Letter, we experimentally investigate planar Nb junctions with an intrinsic phase shift and nonreciprocity induced by trapped Abrikosov vortices. We demonstrate that the entrance of a single Josephson vortex into such junctions triggers the switching between metastable ±π semifluxon states.

Site-directed conjugation of single-stranded DNA to affinity proteins: quantifying the importance of conjugation strategy.

Affinity protein-oligonucleotide conjugates are increasingly being explored as diagnostic and therapeutic tools. Despite growing interest, these probes are typically constructed using outdated, non-selective chemistries, and little has been done to investigate how conjugation to oligonucleotides influences the function of affinity proteins. Herein, we report a novel site-selective conjugation method for furnishing affinity protein-oligonucleotide conjugates in a 93% yield within fifteen minutes.

Structural conversion of the spidroin C-terminal domain during assembly of spider silk fibers.

The major ampullate Spidroin 1 (MaSp1) is the main protein of the dragline spider silk. The C-terminal (CT) domain of MaSp1 is crucial for the self-assembly into fibers but the details of how it contributes to the fiber formation remain unsolved. Here we exploit the fact that the CT domain can form silk-like fibers by itself to gain knowledge about this transition.

Theoretical Investigation of Transient Species Following Photodissociation of Ironpentacarbonyl in Ethanol Solution.

Photodissociation of ironpentacarbonyl [Fe(CO)] in solution generates transient species in different electronic states, which we studied theoretically. From ab initio molecular dynamics simulations in ethanol solution, the closed-shell parent compound Fe(CO) is found to interact weakly with the solvent, whereas the irontetracarbonyl [Fe(CO)] species, formed after photodissociation, has a strongly spin-dependent behavior. It coordinates a solvent molecule tightly in the singlet state [Fe(CO)] and weakly in the triplet state [Fe(CO)].

Discovery of sulfonamide resistance genes in deep groundwater below Patna, India.

Global usage of pharmaceuticals has led to the proliferation of bacteria that are resistant to antimicrobial treatments, creating a substantial public health challenge. Here, we investigate the emergence of sulfonamide resistance genes in groundwater and surface water in Patna, a rapidly developing city in Bihar, India. We report the first quantification of three sulfonamide resistance genes (sulI, sulII and sulIII) in groundwater (12-107 m in depth) in India.

The effects of intra-detector Compton scatter on low-frequency DQE for photon-counting CT using edge-on-irradiated silicon detectors.

Background: Edge-on-irradiated silicon detectors are currently being investigated for use in full-body photon-counting computed tomography (CT) applications. The low atomic number of silicon leads to a significant number of incident photons being Compton scattered in the detector, depositing a part of their energy and potentially being counted multiple times. Even though the physics of Compton scatter is well established, the effects of Compton interactions in the detector on image quality for an edge-on-irradiated silicon detector have still not been thoroughly investigated.

Valorization applications of pineapple and papaya byproducts in food industry.

The recent increase in the harvesting and industrial processing of tropical fruits such as pineapple and papaya is leading to unavoidable amounts of byproducts rich in valuable compounds. Given the significance of the chemical composition of these byproducts, new research avenues are opening up to exploit them in the food industry. In this sense, the revalorization of pineapple and papaya byproducts is an emerging trend that is encouraging the full harnessing of these tropical fruits, offering the opportunity for developing innovative value-added products.

Unraveling a Cavity-Induced Molecular Polarization Mechanism from Collective Vibrational Strong Coupling.

We demonstrate that collective vibrational strong coupling of molecules in thermal equilibrium can give rise to significant local electronic polarizations in the thermodynamic limit. We do so by first showing that the full nonrelativistic Pauli-Fierz problem of an ensemble of strongly coupled molecules in the dilute-gas limit reduces in the cavity Born-Oppenheimer approximation to a cavity-Hartree equation for the electronic structure. Consequently, each individual molecule experiences a self-consistent coupling to the dipoles of all other molecules, which amount to non-negligible values in the thermodynamic limit (large ensembles).

Photochemical Formation and Electronic Structure of an Alkane σ-Complex from Time-Resolved Optical and X-ray Absorption Spectroscopy.

C-H bond activation reactions with transition metals typically proceed via the formation of alkane σ-complexes, where an alkane C-H σ-bond binds to the metal. Due to the weak nature of metal-alkane bonds, σ-complexes are challenging to characterize experimentally. Here, we establish the complete pathways of photochemical formation of the model σ-complex Cr(CO)-alkane from Cr(CO) in octane solution and characterize the nature of its metal-ligand bonding interactions.

Advances in -related infection management: an integrated technology approach for aquaculture and human health.

species pose significant threats worldwide, causing mortalities in aquaculture and infections in humans. Global warming and the emergence of worldwide strains diseases are increasing day by day. Control of species requires effective monitoring, diagnosis, and treatment strategies at the global scale.

How to develop a bio-based phosphorus mining strategy for eutrophic marine sediments: Unlocking native microbial processes for anaerobic phosphorus release.

This study examined the anaerobic release of phosphorus (P) from two different Baltic Sea sediments (B and F), focusing on the impact of initial concentration of externally introduced waste-derived volatile fatty acids (VFA) as the carbon source, temperature, pH, and mixing conditions. The first batch bioreactor set was operated to demonstrate the effect of VFA on anaerobic P release at different concentrations (1000-10000 mg/L as COD) at 20 °C. A notable P release of up to 15.

Coupled atomistic spin-lattice simulations of ultrafast demagnetization in 3d ferromagnets.

Despite decades of research, the role of the lattice and its coupling to the magnetisation during ultrafast demagnetisation processes is still not fully understood. Here we report on studies of both explicit and implicit lattice effects on laser induced ultrafast demagnetisation of bcc Fe and fcc Co. We do this using atomistic spin- and lattice dynamics simulations following a heat-conserving three-temperature model.

Kink-Controlled Gold Nanoparticles for Electrochemical Glucose Oxidation.

Enzymes in nature efficiently catalyze chiral organic molecules by elaborately tuning the geometrical arrangement of atoms in the active site. However, enantioselective oxidation of organic molecules by heterogeneous electrocatalysts is challenging because of the difficulty in controlling the asymmetric structures of the active sites on the electrodes. Here, we show that the distribution of chiral kink atoms on high-index facets can be precisely manipulated even on single gold nanoparticles; and this enabled stereoselective oxidation of hydroxyl groups on various sugar molecules.

Reverse engineering protection: A comprehensive survey of reverse vaccinology-based vaccines targeting viral pathogens.

Vaccines have significantly reduced the impact of numerous deadly viral infections. However, there is an increasing need to expedite vaccine development in light of the recurrent pandemics and epidemics. Also, identifying vaccines against certain viruses is challenging due to various factors, notably the inability to culture certain viruses in cell cultures and the wide-ranging diversity of MHC profiles in humans.