Theoretical Chemistry

The Gingrich group applies analytical and computational methods to problems in statistical mechanics, stochastic thermodynamics, chemical kinetics, and biophysics. In particular, we seek principles and numerical techniques to describe nonequilibrium chemical dynamics. Inspired by biological systems that utilize chemical fuels to drive nonequilibrium processes, we aim to develop tools that can aid in the design of artificial systems with similar capabilities.

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My research focuses on the statistical mechanics and thermodynamics of materials, with a strong emphasis on complex fluids, such as polymeric systems, colloids, electrolytes, and active matter. These systems are studied predominantly by means of computer simulations, through which we aim to realize our primary goals: First, to understand experimentally observed phenomena from the underlying microscopic features of a system, and second, to test the predictive value of analytic theories describing these systems. The insight thus gained allows the prediction of yet unknown properties of materials and the design of new materials.

   847-491-4097

   luijten@northwestern.edu

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Mark Ratner is a materials chemist, whose work focuses on the interplay between molecular structure and molecular properties. This includes such aspects as molecular electronics, molecular optoelectronics, molecular systems design and biomolecular behavior, as well quantum and classical methodologies for understanding and predicting molecular structure and response. The major focus of his research for the last three decades has been the understanding of charge transfer and charge transport processes based on molecular structures, ranging from nonadiabatic intramolecular behavior to aspects of molecular devices, including photovoltaics, conductive polymers, molecular transport junctions and molecular switches.

847-491-5652

   ratner@northwestern.edu

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Our research involves theory and computation as applies to problems in nanotechnology, properties of materials, macromolecular structures and dynamics, molecular self-assembly, optics, materials physics and biophysics. We are also interested in electronic structure methods, in quantum and classical theories of dynamical processes, and in using these methods to study the reactions of molecules at interfaces.

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The focus of our research is in the molecular modeling of biointerphases. Our work is aimed at the fundamental understanding of the properties of complex molecular systems that encompass problems at the interface between medicine, biology, chemistry, physics and materials science. Our group concentrates on the development and application of theoretical approaches that enable the study of the systems of interest at the molecular level. The results of these studies are then used in the design of optimal materials that interact with biological environments. Most of our projects are carried out in close collaboration with experimental collaborators. Our theoretical work has the dual purpose of: 1) the fundamental understanding of what are the molecular factors that determine the properties and behavior of the interactions between biological environments and synthetic systems, and 2) the ability to predict in a quantitative way experimental systems in order to use the theoretical approaches as a device tool for the engineer of new materials, such as biocompatible materials and drug carriers.

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Our research seeks to unravel how quantum mechanics dictates the optical and dynamical properties of biologically relevant and emerging materials. In many such materials, a multitude of components such as electrons, nuclei, and optical modes interact, resulting in behavior that seems nontrivial based on known fundamental principles. Examples can be found in the light-to-energy conversion in photosynthesis, charge interactions in semiconducting atomic monolayers, and the hybridization of photons and electronic states inside nano cavities. By developing new numerical and analytical tools we make such behavior comprehensible, while advancing our fundamental understanding of the chemistry and physics at the nano scale. This research benefits from collaborations with experimentalists, especially those applying optical techniques to study dynamical phenomena on-the-fly.

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