Analytical Chemistry
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Scientists simulated a nuclear fireball and found a surprise in the fallout
Scientists simulated a nuclear fireball and found a surprise in the fallout - Date: - June 3, 2026 - Source: - Lawrence Livermore National Laboratory (LLNL) - Summary: - Scientists at Lawrence Livermore National Laboratory recreated part of the intense chaos inside a nuclear fireball to better understand how radioactive fallout forms. Their experiments revealed that the way vaporized materials cool can dramatically change the particles that eventually form, especially for volatile elements...
Excited States from Restricted Open Shell Plane-Wave DFT
Announce Type: replace Abstract: Variational excited-state density functional theory (DFT) enables the calculation of excited states at a cost comparable to ground-state calculations, but single-configuration approaches often suffer from spin contamination. We implement restricted open-shell Kohn-Sham (ROKS) DFT, which recovers spin-pure singlet excitation energies via the variational minimization of a weighted combination of mixed-spin and triplet configurations, within the plane-wave...
Fast-moving droplets synthesize key drug compounds at room temperature, no catalysts needed
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June 1, 2026 dialog Bridged or not? Scientists uncover a key step in hydrogenase assembly Lisa Lock Scientific Editor Robert Egan Associate Editor How does nature build one of the most sophisticated catalytic metal centers found in biology? An international team of researchers has now resolved a long-standing debate surrounding the assembly of the active site of [FeFe]-hydrogenases—enzymes that rank among nature's most efficient catalysts for hydrogen production and consumption.
ExoMars rover targets vast bed of clay in search for life
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Chemically Engineered Carbon Nanotubes Map Class-Selective Metabolite Enrichment from Human Plasma
The spontaneous adsorption of biomolecules onto nanoparticle surfaces has been extensively characterized at the protein level, but the metabolite corona remains poorly defined while being physicochemically and biologically distinctive. Herein, we report the first class-level mapping of metabolite corona composition across 25 chemically modified carbon nanotubes in human plasma using untargeted liquid chromatography-mass spectrometry. Complementary analytical conditions detected approximately...
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An Adaptive Log-Laguerre Spectral Method for the Radial Dirac Equation: Resolving Asymptotic Decay and Core Singularities in Atomic Calculations
arXiv:2604.11063v2 Announce Type: replace Abstract: The high-precision solution of the radial Dirac equation is fundamental to relativistic quantum chemistry, essential for reliable pseudopotential generation and all-electron electronic structure methods. Capturing both the non-polynomial singularities at the origin and the state-dependent asymptotic decay on semi-infinite domains presents a significant computational challenge. In this work, we propose the Adaptive Log-Laguerre Spectral...
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...
Differentiable Particle-Mesh Ewald with Cartesian Tensor Message Passing for Learning Long-Range Electrostatics and Dipole Response
Announce Type: new Abstract: Machine learning interatomic potentials (MLIPs) can approach quantum accuracy for short-range chemistry, but most architectures remain local and fail to capture the long-range electrostatic and polarization interactions essential for ionic, polar, and interfacial systems. Recent Ewald-based MLIPs show that locally predicted electrostatic variables can recover important long-range physics, including multipolar response. However, many energy-based implementations...