University of Minnesota
University Relations

Minnesota Supercomputing Institute

Log out of MyMSI

Research Abstracts Online
January 2009 - March 2010

Main TOC ....... College TOC ....... Next Abstract

University of Minnesota Twin Cities
Institute of Technology
Department of Chemistry

PI: Laura Gagliardi

Quantum Chemical Study of Novel Molecule Systems Containing Heavy Atoms

It is 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 copper-molecular oxygen chemistry; the prediction of novel metal-hydride species and novel actinide-containing systems; and obtaining a deeper understanding of the behavior of highly charged ions in solution.

Group Members

Francesco Aquilante, Research Associate
Cesar Beuchat, Graduate Student
Allison Dzubak, Undergraduate Student
Tristan Frankus, Undergraduate Student
Ivan Infante, Research Associate
Elisabeth Koballa, Graduate Student
Stuart Kohl, Graduate Student
Giovanni La Macchia, Graduate Student
Laura Largo, Graduate Student
Giovanni Li Manni, Graduate Student
Dongxia Ma, Research Associate
Nora Planas, Visiting Researcher
Abdul Rehaman, Graduate Student
Tanya Todorova, Research Associate
Bess Vlisavljevich, Graduate Student