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All-Electron Relativistic Fully Self-Consistent $GW$ Study of Heteronuclear Actinide-Containing Diatomics

arXiv:2605.31571v1 Announce Type: new Abstract: The fully self-consistent $GW$ (sc$GW$) approximation provides a Green's-function approach that is starting-point independent and offers a favorable cost-to-accuracy balance compared to high-level wavefunction methods. Here, we present an all-electron sc$GW$ study of uranium-containing diatomics (UC, UN, UO, and UF), incorporating relativistic effects through the exact two-component (X2C) formalism. We evaluate adiabatic ionization energies as...

arXiv Physics 9d ago

Static Electric Fields as a Model for Hydrogen-Bond-Induced Dissociation of HF and HCl

arXiv:2606.09011v1 Announce Type: new Abstract: The influence of static electric fields on the electronic structure and dissociation behavior of the polar diatomics \ce{HF} and \ce{HCl} is investigated using quantum chemical calculations. Ground- and excited-state potential energy surfaces (PESs) are computed as a function of bond distance and external electric field strength to examine field-induced modifications of chemical bonding. The calculations reveal pronounced bond softening and...

arXiv Physics 1d ago

Amplified Arctic iceberg traffic reshapes benthic biodiversity

Abstract The Arctic is undergoing rapid warming, resulting in retreating sea ice and glaciers1, yet how cryospheric changes propagate into the deep ocean remains poorly understood2. Here we identify a climate-driven mechanism linking accelerating glacier disintegration to an increase in deep-sea hard-bottom habitats far beyond calving fronts. Seafloor observations in Fram Strait show a localized increase in the density and patchiness of dropstones delivered by debris-laden icebergs.

Nature 19h ago

Topic modeling reveals thermally partitioned and taxonomically distinct microbial subcommunities across prokaryotes and phytoplankton in the Laurentian Great Lakes

Identifying discrete microbial assemblages and their environmental drivers across multiple biological fractions simultaneously remains a central challenge in aquatic microbial ecology. We applied an integrated analytical pipeline built around Latent Dirichlet Allocation (LDA) to an eight-year 16S rRNA amplicon time series from the Laurentian Great Lakes, spanning four size-fractionated biological blocks free-living prokaryotes, particle-associated prokaryotes, and small and large...

bioRxiv 2d ago