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...

"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...

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...

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 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 quantum mechanical treatment of both electrons and nuclei is crucial in nonadiabatic dynamical processes such as proton-coupled electron transfer. The nuclear−electronic orbital (NEO) method provides an elegant framework for including nuclear quantum effects beyond the Born–Oppenheimer...