Computational Chemistry Needs To Be Sustainable, Too
As new paradigms in advanced computing take shape, computational chemistry researchers are finding new ways to solve challenging chemistry problems.
An R Package for NMR Data Processing
Reproducible workflows for binning and visualizing nuclear magnetic resonance spectra from environmental samples.
Developing New Computational Methods for Atomic-to-Mesoscale Chemistry
A new study demonstrates a hybrid model that can simulate part of a system at the molecular scale and other parts at larger scales in a computationally efficient manner, providing greater simulation flexibility.
Kalinin Receives Microanalysis Society Award
PNNL joint appointee Sergei Kalinin earned the Peter Duncumb Award for excellence in microanalysis.
Three from PNNL Named AAAS Fellows
Three PNNL-affiliated researchers have been named fellows of the American Association for the Advancement of Science, the world’s largest multidisciplinary scientific society.
Designer Peptoids Mimic Nature’s Helices
PNNL researchers learn to control peptoid “handedness,” one key to precision drug delivery and diagnostics.
Organic Molecule Mimics Behavior of Alkali Metals in Electron Transfer Reactions
Long-range electron transfer reactions play important roles in many chemical and biochemical processes. A new study demonstrates that a common organic host molecule can behave like an alkali metal in long-range electron transfer reactions.