Pacific Northwest National Laboratory

Reproducible, interactive, scalable and extensible microbiome data science using QIIME 2

Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions

The calculation of accurate electron affinities (EAs) of atomic or molecular species is one of the most challenging tasks in quantum chemistry. We describe a reliable procedure ...

The HITRAN2016 molecular spectroscopic database

The representative concentration pathways: an overview

This paper summarizes the development process and main characteristics of the Representative Concentration Pathways (RCPs), a set of four new pathways developed for the climate ...

The RCP greenhouse gas concentrations and their extensions from 1765 to 2300

We present the greenhouse gas concentrations for the Representative Concentration Pathways (RCPs) and their extensions beyond 2100, the Extended Concentration Pathways (ECPs). T...

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. I...

Pathways for practical high-energy long-cycling lithium metal batteries

The Community Earth System Model Version 2 (CESM2)

Abstract An overview of the Community Earth System Model Version 2 (CESM2) is provided, including a discussion of the challenges encountered during its development and how they ...

Multi-omics of the gut microbial ecosystem in inflammatory bowel diseases

Current understanding of the human microbiome