Computational Chemistry Solving Environmental Problems

MSI PI Laura Gagliardi (Chemistry) and her research were recently profiled by the Office of the Vice President for Research. Professor Gagliardi is using MSI’s newest supercomputer, Mesabi, for a number of projects in computational chemistry. The story can be found on the OVPR’s Inquiry blog.

MSI’s work with Professor Gagliardi is also featured on the MSI website:

• Inorganometallic Catalyst Design Center/Center for Sustainable Polymers Case Study
• Modeling Transition Metal and Actinide Chemistry

Professor Gagliardi and her research group and colleagues publish a large number of papers each year. Some recent examples include:

• Anderson, Nickolas H., Samuel O. Odoh, Ursula J. Williams, Andrew J. Lewis, Gregory L. Wagner, Juan Lezama Pacheco, Stosh A. Kozimor, Laura Gagliardi, Eric J. Schelter, and Suzanne C. Bart. 2015. Investigation of the electronic ground states for a reduced pyridine(diimine) uranium series: Evidence for a ligand tetraanion stabilized by a uranium dimer. Journal of the American Chemical Society 137 (14) (APR 15): 4690-700.
• McDonald, Thomas M., Jarad A. Mason, Xueqian Kong, Eric D. Bloch, David Gygi, Alessandro Dani, Valentina Crocella, et al. 2015. Cooperative insertion of CO₂ in diamine-appended metal-organic frameworks. Nature 519, (7543) (MAR 19), 10.1038/nature14327.
• Siedschlag, Randall B., Varinia Bernales, Konstantinos D. Vogiatzis, Nora Planas, Laura J. Clouston, Eckhard Bill, Laura Gagliardi, and Connie C. Lu. 2015. Catalytic silylation of dinitrogen with a dicobalt complex. Journal of the American Chemical Society 137 (14) (APR 15): 4638-41.
• Verma, Pragya, Konstantinos D. Vogiatzis, Nora Planas, Joshua Borycz, Dianne J. Xiao, Jeffrey R. Long, Laura Gagliardi, and Donald G. Truhlar. 2015. Mechanism of oxidation of ethane to ethanol at iron(IV)-oxo sites in magnesium-diluted Fe₂(dobdc). Journal of the American Chemical Society 137 (17) (MAY 06): 5770-81.
• Yang, Dong, Samuel O. Odoh, Timothy C. Wang, Omar K. Farha, Joseph T. Hupp, Christopher J. Cramer, Laura Gagliardi, and Bruce C. Gates. 2015. Metal-organic framework nodes as nearly ideal supports for molecular catalysts. Journal of the American Chemical Society 137 (23) (JUN 17): 7391-6.
• Odoh, Samuel O., Gary D. Bondarevsky, Jason Karpus, Qiang Cui, Chuan He, Riccardo Spezia, and Laura Gagliardi. 2014. UO₂²⁺ uptake by proteins: Understanding the binding features of the super uranyl binding protein and design of a protein with higher affinity. Journal of the American Chemical Society 136 (50) (DEC 17): 17484-94.
• Ronson, Tanya K., Aaron B. League, Laura Gagliardi, Christopher J. Cramer, and Jonathan R. Nitschke. 2014. Pyrene-edged Fe^II₄L₆ cages adaptively reconfigure during guest binding. Journal of the American Chemical Society 136 (44) (NOV 05): 15615-24.