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Truhlar's new research paper chosen as ACS Editors' Choice

A newly accepted paper, "Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals,” to be published in the Journal of Chemical Theory and Computation, has also been selected as an ACS Editors’ Choice. Minnesota authors of this paper are Regents Professor Donald Truhlar and Sijie “Andy” Luo who earned his doctorate in June. Their paper is a collaboration with Professor Francesc Illas from the University of Barcelona and research collaborators in Thailand.

This paper reports, among other results, the good performance of three density functionals (M06-L, MN12-L, and N12) developed in the Truhlar group for predicting the solid-state interatomic distances, cohesive energies, and bulk moduli of 3d, 4d, and 5d bulk transition metals. As a consequence these density functionals are recommmended for application to heterogeneous catalysis.

With ACS Editors' Choice, the American Chemical Society offers free public access to new research of importance to the global scientific community. The peer-reviewed, open access articles consist of research that exemplifies the ACS’s commitment to improving people's lives through the transforming power of chemistry. The selection of these articles is based on recommendations by the scientific editors of ACS journals from around the world, and it is high recognition, since only one paper per day is selected from all ACS journals.