March 8, 2022
UL Research Institutes Leader Co‑Authors Journal Article on Catalysis Modeling
Dr. Christopher J. Cramer, UL Research Institutes chief research officer, has co-authored an article published in the Israel Journal of Chemistry on multireference methods for modeling catalysis.
The peer-reviewed article, “Multireference Methods Are Realistic and Useful Tools for Modeling Catalysis,” was written by Cramer, University of Chicago professor Laura Gagliardi, and University of Insubria associate professor Jenny G. Vitillo. Published Feb. 28, 2022, the article considers the most prevalent multireference (MR) methods used in catalytic studies and highlights the factors that hinder their routine application as well as strategies for removing those obstacles.
The article focuses on the broader application of MR modeling in hopes of improving current catalytic processes, which increase the rate of chemical reactions to create a product more efficiently or selectively. More efficient catalysis would reduce the amount of energy and other resources used in production, leading to greater sustainability, Cramer said.
“In this work, we’re highlighting new theoretical developments that extend our modeling capabilities to kinds of catalysts that have historically been difficult to handle – particularly those that involve transition metals,” Cramer said. “We think this opens exciting new opportunities to work closely with experimentalists to build and improve next-generation industrial technologies.”
Download the full article from the UL.org library.