"Moisture modulates soil reservoirs of active DNA and RNA viruses" Soil is known to harbor viruses, but the majority are uncharacterized and their responses to environmental changes are unknown. Here, we used a multi-omics approach (metagenomics, metatranscriptomics and metaproteomics) to detect...

Predicting accurate nuclear magnetic resonance chemical shieldings relies upon cancellation of different types of errors between the theoretically calculated shielding constant of the analyte of interest and the reference. Often, the intrinsic error in computed shieldings due to basis sets...

The recently developed real-time nuclear–electronic orbital (RT-NEO) approach provides an elegant framework for treating electrons and selected nuclei, typically protons, quantum mechanically in nonequilibrium dynamical processes. However, the RT-NEO approach neglects the motion of the other nuclei...

X-ray, energetic photon, and electron irradiation can ionize and electronically excite target atoms and molecules. These excitations undergo complicated relaxation and energy-transfer processes that ultimately determine the manifold system responses to the deposited excess energy. In weakly bound...

The accurate description of excited vibronic states is important for modeling a wide range of photoinduced processes. The nuclear–electronic orbital (NEO) approach, which treats specified protons on the same level as the electrons, can describe excited electronic–protonic states. Herein the...

The molecular speciation of aluminum (Al3+) in alkaline solutions is fundamental to its precipitation chemistry within a number of industrial applications that include ore refinement and industrial processing of Al wastes. Under these conditions, Al3+ is predominantly Al(OH)4–, while at high [Al3+]...

The theoretical prediction of x-ray absorption spectra (XAS) has become commonplace in electronic structure theory. The ability to better model and understand L-edge spectra is of great interest in the study of transition metal complexes and a wide variety of solid state materials. However, until...

"Visualizing the Hidden Half: Plant-Microbe Interactions in the Rhizosphere" Plant roots and the associated rhizosphere constitute a dynamic environment that fosters numerous intra- and interkingdom interactions, including metabolite exchange between plants and soil mediated by root exudates and the...

he production and release of H2 and O2 during and after electron (100–1000 eV) irradiation of boehmite nanoplatelet films was studied. H2 and O2 produced during irradiation likely correspond to electron-induced dissociation of the hydroxyls primarily in the terminal surface layers of the boehmite...

To better understand the effects of solution chemistry on particle aggregation in the complex legacy tank wastes at the Hanford (WA) and Savannah River (SC) sites, we have performed a series of tumbler small- and ultra-small-angle neutron scattering experiments on 20 wt % solid slurries of...

"DNA Viral Diversity, Abundance, and Functional Potential Vary across Grassland Soils with a Range of Historical Moisture Regimes" Soil viruses are abundant, but the influence of the environment and climate on soil viruses remains poorly understood. Here, we addressed this gap by comparing the...

As part of the Pacific Northwest National Laboratory’s (PNNL) Science Focus Area program, we are investigating the impact of environmental change on microbial community function in grassland soils. Three grassland soils, representing different moisture regimes, were selected for ultra-deep...