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Using Computational Chemistry to Study Dusty Plasmas

Plasmas are used in industrial processes in several important high-technology industries, such as the semiconductor industry. One application is the use of chemically reactive plasmas to deposit extremely thin films on other materials. So-called “dusty” plasmas contain particulates; these plasmas...

Combining Data-Intensive Modeling and Simulation Into Medical Device Design

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Combining Data-Intensive Modeling and Simulation Into Medical Device Design

The goal of this research is to enable virtual prototyping for medical device using intensive modeling and simulation databases. These researchers have been developing realistic simulation models of medical devices and advanced interactive visualization and design interfaces. They are using high performance computing available at MSI to solve complicated device-tissue and/or fluid-structure interaction problems, generate large amounts of FEA data, and enable large-scale design optimization in an interactive design environment.

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Group name: 
erdmana

Bayesian Modal Estimation of Unidimensional and Multidimensional Item Response Theory Models

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Bayesian Modal Estimation of Unidimensional and Multidimensional Item Response Theory Models

This lab uses the supercomputers to run simulations that aim to evaluate the performance of different estimators for unidimensional and multidimentional item response theory models. The researchers often run simulations that take more than a week to finish and thus MSI's resources have been an essential aid for the research. The group is also involved in other computer-intensive research that explores mathematical models for item assessment and scoring in high stakes and psychopathology diagnostic tests.

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Group name: 
wallern

MSI PI Vipin Kumar Named Regents Professor

Vipin Kumar ( MSI Fellow ; Head, Computer Science and Engineering ) is among three University professors who have been named Regents Professors. They will be formally recognized by the Board of Regents in September 2105. Professor Kumar and his research group develop novel, high-performance data-...

Minnesota Population Center Receives NIH Grant

Posted on November 22, 2013 The Minnesota Population Center (MPC) was recently awarded $3.2 million to fund a project that will expand the Center’s Integrated Public Use Microdata Series. The project will add data on more than 600 million US individuals, greatly expanding the scope of the database...

Using the Sun to Clean the Environment

MSI PI Larry Wackett ( Biochemistry, Molecular Biology, and Biophysics ) recently published a paper in the Nature online journal Scientific Reports that discusses a method of using sunlight to fight clean up toxic waste. The method involves a group of bacteria that use sunlight and others that eat...

comp studies dinuclear transition metal complexes

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DFT and Ab Initio Computational Studies of Dinuclear Transition Metal Complexes Bearing Redox Active Ligands

As the sophistication of catalytic inorganic and organometallic chemistry increases, so too do the requirements that new catalysts offer greater control over complex reaction schemes – all for a lower cost. Efficient catalysis requires a relatively smooth potential energy surface for the steps along a reaction pathway; barriers that are too high in energy or intermediates that are too low will impede catalytic turnover. Noble metal catalysts function well for performing transformations on organic substrates in part because the low energies of their d-orbitals are most appropriate for binding and releasing substrates composed of 2p elements. Thus, to perform organometallic catalysis with first-row metals, it may be advantageous to build in methods for decreasing both the energies and the inter-electron repulsion of the 3d orbitals. This should, in effect, make the base metals behave like noble metals, while costing only a small fraction of the price.

 

This project examines whether this modulation in d-orbital energies of first-row transition metals may be achieved by the combination of metal-metal bonding with redox-active ligands. The steric and electronic control provided by these ligands as well as the decreased inter-electron repulsion resulting from d-d and d-π* interactions will create unique avenues for modulating orbital energies during catalytic reactions. Furthermore, the characterization and reactivity of these compounds may also provide fundamental insight into the mechanisms occurring on the surfaces of bulk metal-catalyzed reactions, since the redox-active ligand will provide a useful model of extended chains of metal atoms. As  this project is performed primarily with undergraduate students, the multi-disciplinary research program provides students with broad but accessible experience in the fields of synthetic, physical, and computational inorganic chemistry.

Group name: 
tomsonn

MSI PI Vipin Kumar Featured in VP for Research Annual Report

Professor Vipin Kumar (Head, Computer Science and Engineering ; MSI Fellow ) was featured in the Office of the Vice President for Research’s Annual State of Research Report. VP Brian Herman presented this report to the University Regents in December 2014. Professor Kumar was the recipient of an...

2/20/13: HPC Summer School

Training available for students in US, Europe, and Japan at International Summer School on HPC Challenges in Computational Sciences Graduate students and postdoctoral scholars in the United States, Europe, and Japan are invited to apply for the fourth International Summer School on HPC Challenges...

Large-Scale Interactive Scientific Visualization

Abstract: 

Large-Scale Interactive Scientific Visualization

This project develops and studies visualization, computer graphics, and human computer interaction techniques for analyzing scientific datasets. Datasets for the work come from a variety of collaborators, including researchers studying medical device design, fluid simulation, and bioinformatics.  Using the scientific research questions of these collaborators as a driving force, this project investigates new approaches to data analysis based on interactive, exploratory visualization. The work utilizes emerging technologies, such as 3D trackers, custom multi-touch computer interfaces, and a 30-foot wide stereoscopic display, available in the LCSE-MSI Visualization Laboratory. Ultimately, this work can help us to better understand how to explore and analyze the complex large-scale datasets that result from high-performance simulations, helping scientists to both evaluate and generate new hypotheses while leveraging the power of the human visual system and interactive tools.

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Group name: 
keefedf

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