"Deconstructing the Soil Microbiome into Reduced-Complexity Functional Modules" The soil microbiome represents one of the most complex microbial communities on the planet, encompassing thousands of taxa and metabolic pathways, rendering holistic analyses computationally intensive and difficult. Here...

Pending Review Microbiomes contribute to multiple ecosystem services by transforming organic matter in soil. Extreme shifts in the environment, such as drying-rewetting cycles during drought, can impact microbial metabolism of organic matter by altering their physiology and function. These...

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...

The radiolysis of liquid water and the radiation-matter interactions that happen in aqueous environments are important to the elds of chemistry, materials, and environmental sciences, as well as biological and physiological response to extreme conditions and medical treatments. The initial stage of...

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 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...