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The concept of rationally designing materials with novel properties through the effective use of computational methods and complementary experiments is an appealing notion, and forms the core of the recent U. S. White House Materials Genome Initiative. This paradigm for studying the materials and property space has the potential to mitigate the costs, risks and time involved in an Edisonian approach to the preparation and testing of potentially useful materials, and could yield valuable insights into the fundamental factors underlying materials behavior.
In keeping with this philosophy, we are in the midst of a comprehensive search of the chemical space occupied by two classes of materials: (1) perovskite-like complex oxides with chemical formula ABO3, and (2) organic and hybrid polymeric dielectrics. Essential to this search are schemes to efficiently navigate through the chemical space of the relevant material classes, assess their stability, compute various relevant properties, identify “hidden rules” that govern materials behavior, and to accurately and efficiently predict the properties of new materials not considered earlier. Our investigations are performed using first principles computational methods based on quantum mechanics combined with statistical (or machine) learning paradigms.
Prof. Ramprasad’s bio (www.ims.uconn.edu/~rampi)
After graduating from the University of Illinois at Urbana-Champaign with a Ph.D., Prof. Ramprasad served as a technical staff member at Motorola’s R&D division for several years before moving back to academia. He is currently Professor of Materials Science and Engineering, and Physicsat the University of Connecticut. Prof. Ramprasad’s area of expertise is in the development and application of first principles materials computational tools, and more broadly in the utilization of such methods for the design and discovery of new materials, especially dielectrics and catalysts. His research is funded by the Office of Naval Research (ONR), the National Science Foundation (NSF), the Department of Energy (DOE), ACS Petroleum Research Fund (ACS-PRF), the Electrical Power Research Institute (EPRI), the Air Force Office of Fundamental Research (AFOSR), and industry. Among other activities, he currently leads a large multi-disciplinary university research initiative (MURI) funded by the ONR aimed at the rational design of capacitor dielectrics using advanced multi-scale computational methods and parallel synthetic routes. Prof. Ramprasad is the recipient of the Alexander von Humboldt Fellowship, the Max Planck Society Fellowship for Distinguished Scientists, and the United Technologies Corporation Professorship for Engineering Innovation. He has authored or co-authored over 95 peer-reviewed journal articles, 3 book chapters and 4 patents. He has been a Guest Editor for the Journal of Materials Science, delivered over 80 invited talks at Universities and Conferences worldwide, and has organized several international symposia.
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