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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: 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, neurochemical, and enzymatic systems; photochemistry; combustion kinetics and atmospheric kinetics; the structure, energetics, and reactivity of clusters and nanoparticles; hydrogen, proton, and hydrocarbon diffusion in solid materials; 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 take advantage of the available computer architectures at MSI and elsewhere. While most of the codes that they use have been developed by this group, they utilize commercially available electronic structure and molecular modeling packages, appropriately modified for their work. At the same time, they are developing their own integrated software tool suite plus stand-alone software packages.

Group Members

John Alecu, Research Associate
Boris Averkiev, Research Associate
Kim Baldridge, Organic Chemistry Institute, University of Zurich, Irchel, Switzerland
Sudeep Bhattacharyay, Department of Chemistry, University of Wisconsin, Eau Claire, Wisconsin
Erin E. Dahlke, Department of Chemistry, Loras College, Dubuque, Iowa
Agnieszka Dybala-Degratyka, Institute of Applied Radiation Chemistry, Technical University of Lodz, Lodz, Poland
Lucas J. Fiedler, Graduate Student
Andreas Heyden, Department of Chemical Engineering, University of South Carolina, Columbia, South Carolina
Duy Hua, Undergraduate Student
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, Undergraduate Student
Anant Kulkarni, Research Associate
Michelle S. Lenz, Undergraduate Student
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, Visiting Researcher
Steven L. Mielke, Research Associate
Santhanamoorthi Nachimuthu, Research Associate
Gbenga Oyedepo, Research Associate
Piotr Paneth, Department of Chemistry, Technical University of Lodz, Lodz, Poland
Ewa Papajak, Graduate Student
Yulia Paukku, Interdisciplinary Center for Nanotoxicity, Jackson State University, Jackson, Mississippi
Roberto Peverati, Research Associate
Soroosh Pezeshki, Chemistry Department, University of Colorado, Denver, Colorado
Bala Ramu Ramachandran, Department of Chemistry, Louisiana Tech University, Ruston, Louisiana
Raphael Florentino Ribeiro, Undergraduate Student
Orlando Roberto-Neto, Visiting Researcher
Antonio Gustavo Sampaio de Oliveira, Department of Fundamental Chemistry, Instituto de Quimica – USP, Sao Paulo, Brazil
Prasenjit Seal, Research Associate
Gillian Shaw, Undergraduate Student
Jeremy Tempkin, Undergraduate Student
Oksana Tishchenko, Research Associate
Rosendo Montero Valero, Chemistry Department, University of Coimbra, Coimbra, Portugal
Antonio J.C. Varandas, Department of Chemistry, Faculty of Science and Technology, Chemistry Department, University of Coimbra, Coimbra, Portugal
Pragya Verma, Graduate Student
Bo Wang, Graduate Student
Hongyang Wang, Chemistry Department, University of Colorado, Denver, Colorado
Xuefei Xu, Research Associate
Ke Yang, Graduate Student
Tao Yu, Graduate Student
Yan Zhao, Commercial Print Engine Lab, Palo Alto, California
Feng Zhang, Graduate Student
Jingjing Zheng, Research Associate