Molecular Science and Engineering

Gold colored bendable electronic attached to the top of a model of a brain.

The general goal of the Molecular Science and Engineering research theme is to develop a fundamental understanding of chemical and physical processes involving structures on the nanometer scale.

Charles Schroeder
Narayana R. Aluru

Biomolecules, mesoscopic semiconductor-based systems, and macromolecular assemblies are studied with emphasis on future electronic or optoelectronic applications.

Another goal is to develop powerful tools for serving this (and other) research within the Beckman Institute. For example, one of the world's most advanced scanning tunneling microscopy systems, and facilities for scanning force microscopy and near-field scanning optical microscopy, enable researchers to observe and even create new forms of nanostructures.

Efforts in self-organizing syntheses run parallel to solid-state electronics nanostructure research and seek to understand scientific principles relating to the mechanisms for assembly and function of mesoscale inorganic, organic, and biological molecules. Research is underway in the self-assembly of organic molecules into nanostructures and the use of supramolecular assemblies as templates for nanostructured semiconductors. Researchers are also investigating possibilities to merge nanolithographic and chemical synthetic techniques in the hope of controlling the formation of structured materials from atomic to chip size.

Theoretical research on nanostructures relies on large computational resources and has fostered the development of extensive computational tools and software used for experiments, visualization, and CPU-intensive numerical operations. Also under development is a multiscale approach to nanostructure simulation, using classical differential equations that apply to the large scale of the chip size, and semiclassical particle Monte Carlo methods for submicrometer sizes. For mesoscopic systems, the group develops efficient algorithms to solve the Schrodinger equation and explores quantum contributions to nanostructure resistence and capacitance. Attempts are being made to expand the scope of the simulation toward biological systems. Additionally, applicability of computer-aided design tools to simulate biological ion channels has recently been demonstrated.

Molecular Science and Engineering Research Groups

Autonomous Materials Systems
The Autonomous Materials Systems group is an interdisciplinary research group comprised of chemists, engineers, and materials scientists concerned with strategies for designing multifunctional materials systems that respond in an autonomic fashion.
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Computational Molecular Science
The Computational Molecular Science group develops statistical and quantum mechanical theory-driven computational methods that will significantly extend our understanding of equilibrium and non-equilibrium properties of matter from the molecular and electronic level.
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Molecular Design and Engineering
The Molecular Design and Engineering (MDE) group focuses on experimentally building new molecular materials with defined structures and unique chemical, physical, or electronic properties for advanced functionality. MDE is a highly interdisciplinary group that aims to create precisely defined molecules and to study their collective interactions in order to understand and control emergent properties at the macroscopic scale.
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Theoretical and Computational Biophysics
The Theoretical and Computational Biophysics group, an NIH Resource for Macromolecular Modeling and Bionformatics, studies the structure and function of biopolymers and biopolymer aggregates by theoretical and computational means.
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