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Professor Truhlar's 1,000th journal article published

Regents Professor Donald Truhlar's 1,000th journal article has been published. The article, Adsorption on Fe-MOF-74 for C1‒C3 Hydrocarbon Separation, was co-authored Pragya Verma, graduate student research assistant, and Xuefei Xu, Ph.D., postdoctoral associate. It was published in the May 22 edition of The Journal of Physical Chemistry C, and can be found at

Truhlar has also written 84 book chapters for a total of 1,084 publications. According to the Web of Science, his index factor is 118, and his papers have been cited 64,294 times.

Truhlar is one of the University of Minnesota Department of Chemistry's most distinguished professors and researchers, and is one of the top physical chemists in the world. He has received many prestigious awards and honors for his research and his seminal contributions that have advanced and transformed chemistry and chemical physics.

His contributions to the scientific community include serving as an associate editor for the Journal of the American Chemical Society and editor of Computer Physics Communications. Truhlar also is a member of the National Academy of Sciences of the United States of America, and the International Academy of Quantum Molecular Sciences. He is a fellow of the American Association for the Advancement of Science, the American Physical Society, the American Chemical Society, the Royal Society of Chemistry, and the Minnesota Supercomputing Institute.

Truhlar is a member of the Department of Chemistry's Chemical Theory Center, and a co-investigator in the Nanoporous Materials Genome Center collaborative based on the University of Minnesota.

The abstract for the 1,000 paper from Truhlar and his research group is: "An increase in demand for energy efficient processes for the separation of a mixture of hydrocarbons drives the need for understanding metal-organic frameworks (MOFs) that can provide better non-cryogenic alternatives for the fractionation of hydrocarbon mixtures. Here we study the structure and properties of a metal-organic framework, Fe-MOF-74, and its effectiveness to separate C1-C3 hydrocarbon mixtures. The binding of these hydrocarbons to the open metal sites of Fe-MOF-74 has been investigated using a meta-generalized gradient approximation density functional, M06-L, which has previously been validated for systems containing transition metals. For interpretive purposes, charge model 5 (CM5) is used to determine the partial atomic charges on the metal cations and the oxygen atoms of the ligands surrounding these metal centers. Our computations show preferential binding to the metal center of Fe-MOF-74 of unsaturated hydrocarbons over saturated ones in agreement with experimental results and the calculated binding energies are in semiquantitative agreement with experiment. The results are analyzed in terms of various factors contributing to the binding, including structural distortion, electrostatics, damped dispersion, charge transfer, back bonding, and ligand field effects on the d orbitals. The CM5 charges are not sensitive to small differences in structure."

Fig. 1. Structure of Fe-MOF-74 showing hexagonal channels with the vertices of the channel consisting of three rows of iron centers and the sides consisting of the organic linker, 2,5-dioxido-1,4-benzenedicarboxylate (dobdc4‒). [Color code: Violet = iron, Red = oxygen, Gray = carbon, White = hydrogen]