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Research Abstracts Online
January - December 2011

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University of Minnesota Twin Cities
College of Science and Engineering
Department of Chemistry

PI: Laura Gagliardi

Modeling of Transition Metal and Actinide Chemistry

It is now possible to study chemical systems containing transition metals and even heavier atoms like lanthanides and actinides with quantum chemical methods. This group has been active in this field and has acquired an expertise in developing and applying quantum chemical methods for the study of system containing heavy metals. This research is strongly connected with experimental work in that it inspires possible future experiments and it confirms and/or refines existing experimental results.

The group uses MSI resources to perform calculations on the following chemical problems: the description of novel metal-metal multiple bonds in transition-metal and actinide compounds; new insights in ruthenium chemistry for water oxidation; the prediction of novel actinide-containing systems; obtaining a deeper understanding of the behavior of highly charged ions in solution; and the development of ab initio force fields for metal organic frameworks.

Group Members

Cesar Beuchat, Graduate Student
Allison Dzubak, Graduate Student
Mehmed Zahid Ertem, Graduate Student
Laura J. Fox, Undergraduate Student
Daniel Justin Grant, Research Associate
Eileen Hu, Collaborator
Hyun Jung Kim, Undergraduate Student
Giovanni Li Manni, Graduate Student
Shengsi Liu, Undergraduate Student
Dongxia Ma, Research Associate
Pere Miro, Research Associate
Abbas A. Mulla, Undergraduate Student
Nora Planas, Graduate Student
Roberta Poloni, University of California–Berkeley, Berkeley, California
Antonio Sanchez, Research Associate
Riccardo Spezia, Collaborator
Bess Vlisavljevich, Graduate Student
Fangyong Yan, Graduate Student
Danylo Zherebetsky, Research Associate