Center for Advanced Theory and Molecular Simulation

Faculty

Research Groups

The Dunning group focuses on the development of techniques for the accurate solution of the electronic Schr󶤩ger equation, and the use of state-of-the-art computational approaches to understand and predict the structure, energetics and reactivity of molecules. Recent work includes studies of bonding in hypervalent molecules such as the SFn (n=1-6) series. The goal of these studies is to characterize the impact of hypervalency on the spectra and reactivity of these molecules.

The Gewirth group uses advanced calculations to interrogate the interaction of small molecules with metal surfaces. A particular focus is the electroreduction of oxygen and peroxide on modified Au and Pt surfaces.

The Gruebele group works on methodology development and on computational modeling of highly vibrationally excited molecules, with the purpose of obtaining a deeper understanding of energy flow within organic molecules. They have constructed models based on a host of ab-initio calculations, multidimensional quantum dynamics simulations, new models for potential energy surfaces, local random matrix theories, and spectroscopic experimental measurements. They have also developed a new fully quantum mechanical theory for molecular coherent control and a computational framework for its implementation.

The Lisy group uses ab initio, Monte Carlo and molecular dynamics methods to study the structure and dynamics of clusters involving from three to as many as thirty molecular units.

The Luthey-Schulten group research focuses on establishing a statistical mechanical framework to study protein structure prediction and protein folding. This work focuses on developing optimized energy functions for protein tertiary structure prediction and using them along with other computational tools and approaches to compare across various genomes the structure and function of proteins involved in key metabolic pathways. A more recent research direction in chemical and physical principles of structural genomics includes the study of variation in the physical properties of DNA between coding and regulatory regions.

Work in Professor Makri's group involves the development and novel theoretical approaches for studying the quantum dynamics of polyatomic systems, with application on chemical reaction rates, proton transfer, biological electron transfer, charge transport in molecular nanostructures and its control, and processes in quantum fluids. Makri and her coworkers have shown how Feynman's path integral formulation of quantum mechanics can be used to arrive at a numerically exact methodology for calculating the dynamics of a subsystem in a dissipative environment. More recently, they have developed the "forward-backward semiclassical dynamics" (FBSD) method which is capable of accounting for important quantum mechanical effects in systems with hundreds of atoms. Current work focuses on the simulation of superfluid helium, in particular the dynamical implications of quantum statistics and Bose-Einstein condensation on superfluidity, and on proton transport in biological ion channels.

The Oldfield group is interested in protein structure and drug discovery, using NMR, crystallographic and computational chemical techniques. The computational work involves both quantum chemistry, to predict spectroscopic properties and use them in structure determination as well as quantitative structure-activity relationship (QSAR) studies to help develop new drug molecules.

Professor Phillips is working on quantum phase transitions and strongly correlated electrons. His work is motivated by experimental observations that challenge the standard paradigms of transport and magnetism in low-dimensionsional systems. Current work includes the study of non-magnetic disorder in thin films, the conductivity of cuprates and of the dilute two-dimensional electron gas.

Non-monotonic chemical dynamics occur when mass transfer rate and chemical reaction rate are similar and non-linearly coupled. Professor Scheeline's group simulates the (typically biochemical) reactions that exhibit oscillations using sets of ordinary differential equations, typically using stifflly stable algorithms. New areas to explore include optimal extraction of mechanistic data from large kinetics data sets.

Living systems constitute themselves through self-organized aggregation of their molecular components. Schulten's research in theoretical biophysics focuses on the formation, structure, and function of the respective biopolymer aggregates, in particular those between oligopeptides forming large bioenergetic proteins, complexes of membranes with proteins, or complexes of DNA with chromosomal and regulatory proteins. The investigations explore the physical mechanisms underlying the transformation of light energy into electrical membrane potentials and the synthesis of ATP in photosynthetic systems, as well as the storage and control of genetic information in all cells.

The research group of Professor Schweizer focus on the statistical mechanics of polymeric, colloidal, and complex fluid systems. The work spans a range of equilibrium and time-dependent phenomena, with the goal of understanding both the "universal" physical aspects and the system-specific or "chemical" aspects. This understanding requires the use of modern theoretical methods of polymer physics and physical chemistry. To achieve these goals, the Schweizer group is developing and applying continuous-space integral equation methods to construct unified theories of structure and thermodynamics of dense polymer melts and mixtures that simultaneously include the effects of local chemical architecture, global chain connectivity, and intermolecular correlations. Novel and richly varied fluctuation phenomena in polymer alloys and block copolymers have been discovered. We also are interested in macromolecular solutions and self-assembling surfactant and ionic polymer liquids.