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Research Abstracts Online
January 2008 - March 2009

University of Minnesota Twin Cities
Institute of Technology
Department of Chemistry

PI: Donald G. Truhlar, Fellow

Computational Chemical Dynamics and Structure

The Truhlar group conducts research in the following areas: the structure, dynamics, and thermodynamics of few-body systems; new methods for electronic structure calculations, especially density functional theory applied to complex systems; the reaction dynamics of organic, metal-organic, inorganic, neurochemical, and enzymatic systems; catalysis and photochemistry; combustion kinetics and atmospheric kinetics; the structure of water clusters, water-ammonia- sulfuric acid clusters, and solid water; hydrogen diffusion and  hydrocarbon adsorption in solid oxides; the structure and reactivity of nanoparticles;  electrochemistry; and the influence of solvation on structure and dynamics in water, organic liquids, and environmental  media. 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

Kim Baldridge, Organic Chemistry Institute, University of Zurich, Zurich, Switzerland
Robert Berscheid, Undergraduate Student
Sudeep Bhattacharyay, University of Wisconsin, Eau Claire, Wisconsin
David Bonhomeau, Collaborator
Arindam Chakraborty, Department of Chemistry, Syracuse University, Syracuse, New York
Adam Chamberlin, Collaborator
Erin Dahlke, Loras College, Dubuque, Iowa
Agnieszka Dybala-Degratyka, Institute of Applied Radiation Chemistry, Technical University of Lodz, Lodz, Poland
Benjamin A. Ellingson, OpenEye Scientific Software, Santa Fe, New Mexico
Antonio Fernandez-Ramos, Department of Physical Chemistry, Universidade de Santiago de Compostela, Santiago de Compostela, Spain
Luke Fiedler, Graduate Student
Andreas Heyden, Department of Chemical Engineering, University of South Carolina, Columbia, South Carolina
Masahiro Higashi, Research Associate
Mark Iron, Department of Chemical Research Support, Weizmann Institute of Science, Revohot, Israel
Casey Kelly, Proctor and Gamble, Cincinnati, Ohio
Yongho Kim, Department of Chemistry, Kyung Hee University, Republic of Korea
Sarah Kragt, Undergraduate Student
Hannah Leverentz, Graduate Student
Zhenhua Li, Department of Chemistry, Fudan University, Shanghai, China
Hai Lin, Chemistry Department, University of Colorado, Denver, Colorado
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
Shikha Nangia, Department of Chemistry, Pennsylvania State University, State College, Pennsylvania
Antonio Oliveira Filho, Undergradaute Student
Ryan Olson, Supercomputing Institute Research Scholar
Piotr Paneth, Department of Chemistry, Technical University of Lodz, Lodz, Poland
Ewa Papajak, Graduate Student
Jingzhi Pu, Collaborator
Bala Ramu Ramachandran, Department of Chemistry, Louisiana Tech University, Ruston, Louisiana
Raphael Ribeiro, Undergraduate Student
Michal Rostkowski, Department of Chemistry, Technical University of Lodz, Lodz, Poland
Jose Javier Ruiz Pernia, Institute of Molecular Science, Universitate de Valencia, Spain
Nathan Schultz, Research Associate
Yihan Shao, Q-Chem, Inc., Pittsburgh, Pennsylvania
Grazyna Staszewska, Institute of Physics, Nicolas Copernicus University, Torun, Poland
Przemek Staszewski, Medical School, Biomedical Sciences and Medical Informatics, Nicolas Copernicus University, Torun, Poland
Pei-Feng Su, Visiting Researcher
Jason Thompson, Mayo Proteomics Research Center, Mayo Clinic College of Medicine, Rochester, Minnesota
Oksana Tishchenko, Research Associate
Rosendo Valero, Research Associate
Bo Wang, Graduate Student
Ke Yang, Graduate Student
Neil Young, Cardiff University, Cardiff, Wales, United Kingdom
Yuan Zhang, Department of Chemistry, University of Connecticut, Storrs, Connecticut
Meiyu Zhao, Research Associate
Yan Zhao, Graduate Student
Jingjing Zheng, Research Associate
Chaoyuan Zhu, Department of Applied Chemistry, National Chiao Tung University, Hsinchu, Taiwan