faculty

Associate Professor of Chemistry
Ph.D., Hebrew University of Jerusalem

Theoretical and Computational Chemistry

Phone: (734) 763-8012
E-mail: eitan@umich.edu

Research Group

Understanding dynamics, chemical reactivity and spectroscopy in condensed matter is at the forefront of modern physical chemistry. Recent experimental advances have made it possible to explore and control dynamics on an ultrafast time-scale, and to probe individual molecules embedded deep inside condensed phase hosts (crystals, liquids, glasses, proteins, etc.). The unprecedented level of detail made available by these experiments calls for the development of new theoretical models and computational methodologies, which is exactly what we do! Current research projects in the Geva group include:

(1) Quantum dynamics and spectroscopy in condensed phase. We develop methods for computer simulation of classically-forbidden processes that take place in solution. Our methods are based on path-integral and master equation approaches for describing the quantum mechanics of many-body systems. The development of such methods is indispensable for the understanding of ultrafast spectroscopy experiments, vibrational and electronic relaxation, as well as electron and proton transfer, which lie at the heat of many important chemical and biological systems.

(2) Coherent control in condensed phase. Recent advances have made it possible to design laser pulses that can optimize the outcome of molecular processes (e.g., maximize the yield of an unfavorable product of a chemical reaction). The next challenge in this field would involve achieving such control in solution. We develop theoretical methods and computer simulation techniques for understanding the interplay between coherent control and dissipation, and the prospects of controlling dissipation by coherent control. This project is part of the interdisciplinary program of a NSF-funded Physics Frontier Center, and involves collaborations with experimental groups in the Chemistry and Physics departments at UM.

(3) Single molecule spectroscopy in biosystems. Understanding the conformational dynamics of biomolecules, such as protein folding, is of fundamental and practical importance. It has recently become possible to perform spectroscopic measurements on individual biomolecules, such as proteins, DNA and RNA molecules. Our goal is to understand the relationship between these measurements and the underlying conformational dynamics. Our approach is based on stochastic models and dynamical simulations of simple model biomolecules, and puts emphasis on correlations between structure and dynamics.

REPRESENTATIVE PUBLICATIONS

1. Ka, B.J. and Geva, E. (2006) “Vibrational energy relaxation of polyatomic molecules in liquid solution via the linearized semiclassical method” Submitted to J. Phys. Chem. A, 12 pages (est.).
2. Navrotskaya, I. and Geva, E. (2006)* “The influence of nonbilinear system-bath coupling on quantum-mechanical activated rate processes” Chem. Phys. 322, 223-236 [Invited paper for a special issue on “Real time dynamics in complex quantum systems”]
3. Shang, J. and Geva, E. (2005) “A computational study of the correlations between structure and dynamics in free and surfaceimmobilized polymer chains” J. Phys. Chem. B 109, 16340-16349
4. Ka, B.J., Shi, Q. and Geva, E. (2005)* “Vibrational energy relaxation rates via the linearized semiclassical approximation: Applications to neat diatomic liquids and atomic-diatomic liquid mixtures” J. Phys. Chem. A 109, 5527-5536
5. Shi, Q. and Geva, E. (2005) “A comparison between different semiclassical approximations for optical response functions in nonpolar liquid solutions” J. Chem. Phys. 122, 064506 (7 pages).
6. Wang, D. and Geva, E. (2005) “Protein structure and dynamics from single-molecule fluorescence-resonance energy transfer” J. Phys. Chem. B 109, 1626-1634.