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  • 07/25/16

    Professor Laura Gagliardi becomes associate editor for Journal of Chemical Theory and Computation

Professor Laura Gagliardi has been named an associate editor of the Journal of Chemical Theory and Computation (JCTC), bringing her expertise in quantum mechanics, inorganic, nanoscience, and materials science to this leading American Chemical Society publication.

The Journal of Chemical Theory and Computation publishes papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, quantum mechanics/molecular mechanics (QM/MM) calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The journal focuses on advances in theory or methodology with applications to compelling problems.

Gagliardi is one of the University of Minnesota’s Distinguished McKnight University professors, honored for her teaching, research and contributions to the scientific community. She is director of the Inorganometallic Catalyst Design Center, an Energy Frontier Research Center funded by the United States Department of Energy. The ICDC is devoted to computationally-guided discovery of a new class of energy-science-relevant catalytic materials and the underlying structure-function relationships that will guide further catalyst discovery. The catalysts determined in the ICDC are intended to be used for natural gas conversion from alkanes to alcohols.

The Gagliardi research group develops novel wave function-based quantum chemical methods and applies them to study problems related to renewable energies. Researchers combine multireference theories with density functional theory. They develop force-fields from first principles to be used in classical simulations. They also employ these methods to explore molecular systems and materials relevant to catalysis, carbon dioxide separations, photochemical processes, spectroscopy and heavy-element chemistry.

Recent accolades and awards for Gagliardi include an invitation to become a Fellow of the Royal Society of Chemistry, and being honored with the 2016 Bourke Award from the Royal Society of Chemistry.

Gagliardi is the 12th Department of Chemistry faculty member to serve as an editor for a leading scientific journal. Her colleague Professor Jiali Gao is also a JCTC associate editor. The University of Minnesota has more editors of American Chemical Society journals than any other top-rated research institution.