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Research Abstracts Online
January 2009 - March 2010

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University of Minnesota Twin Cities
Institute of Technology
Department of Chemistry

PI: Donald G. Truhlar, Fellow

Computational Chemical Dynamics

The Truhlar group conducts research in the following areas: the structure, dynamics, and thermodynamics of few-body systems; the reaction dynamics of organic, metal-organic, inorganic, neurochemical, and enzymatic systems; photochemistry; combustion kinetics and atmospheric kinetics; the structure of mixed aqueous clusters; hydrogen and hydrocarbon diffusion in solid oxides; the structure and reactivity of nanoparticles; electrochemistry; catalysis; new methods for electronic structure calculations; and the influence of solvation on structure and dynamics in water, organic liquids, and environmental media and their application to relevant experimental phenomena. This research utilizes quantum mechanical, quantum statistical, semiclassical, and classical mechanical methods. The researchers use both serial and parallel computer codes designed to run on the supercomputers; most of these have been developed by this group, but they also use electronic structure and molecular modeling packages that they have specially modified for their work. They are also developing their own integrated software tool suite.

Group Members

John Alecu, Research Associate
Boris Averkiev, Research Associate
Kim Baldridge, Organic Chemistry Institute, University of Zurich, Zurich, Switzerland
Sudeep Bhattacharyay, University of Wisconsin, Eau Claire, Wisconsin
Erin Dahlke, Loras College, Dubuque, Iowa
Agnieszka Dybala-Degratyka, Institute of Applied Radiation Chemistry, Technical University of Lodz, Lodz, Poland
Luke Fiedler, Graduate Student
Andreas Heyden, Department of Chemical Engineering, University of South Carolina, Columbia, South Carolina
Masahiro Higashi, Research Associate
Ahren Jasper, Combustion Research Facility, Sandia National Laboratories, Livermore, California
Steven Jerome, Undergraduate Student
Yongho Kim, Department of Chemistry, Kyung Hee University, Republic of Korea
Sarah Kragt, Supercomputing Institute Undergraduate Intern
Hannah Leverentz, Graduate Student
Ruifang Li, Visiting Researcher
Run Li, Graduate Student
Hai Lin, Chemistry Department, University of Colorado, Denver, Colorado
Sijie (Andy) Luo, Graduate Student
Manjeera Mantina, Research Associate
Aleksandr Marenich, Research Associate
Ruben Meana-Paneda, Department of Physical Chemistry, Chemistry Faculty, Universidade de Santiago de Compostela, Santiago de Compostela, Spain
Steven L. Mielke, Research Associate
Antonio Oliveira, Department of Fundamental Chemistry, Instituto de Quimica – USP, Sao Paulo, Brazil
Piotr Paneth, Department of Chemistry, Technical University of Lodz, Lodz, Poland
Ewa Papajak, Graduate Student
Bala Ramu Ramachandran, Department of Chemistry, Louisiana Tech University, Ruston, Louisiana
Antonio Fernandez Ramos, Department of Physical Chemistry, Universidade de Santiago de Compostela, Santiago de Compostela, Spain
Raphael Ribeiro, Undergraduate Student
Orlando Roberto-Neto, Visiting Researcher
Oksana Tishchenko, Research Associate
Rosendo Valero, Chemistry Department, University of Coimbra, Coimbra, Portugal
Bo Wang, Graduate Student
Hongyang Wang, Chemistry Department, University of Colorado, Denver, Colorado
Ke Yang, Graduate Student
Yan Zhao, Commercial Print Engine Lab, Palo Alto, California
Jingjing Zheng, Research Associate