George C. Schatz Professor

Research Statement

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.

A major interest is in the optical properties of metal nanoparticles and aggregates of nanoparticles, including applications in extinction and surface enhanced Raman spectroscopy, Rayleigh scattering and a variety of nonlinear optical properties. Much of our optical property work is concerned with classical electrodynamics, where we have developed new methods for describing light scattering and absorption, and methods for extending electrodynamics down to small structures. We are also learning to use electronic structure methods to describe nanoparticle optical properties, and in combining electronic structure theory and electrodynamics for these studies.

We are very actively studying the properties of nanostructured materials, especially as pertains to metal nanoparticles that are linked by polymers such as DNA. This work includes molecular dynamics studies of DNA attached to gold nanparticles, the statistical mechanics of aggregate formation, DNA photochemistry and the properties of DNA in the cell nucleus. A related interest is in the deposition and self assembly of thin films. Many of these projects are being done jointly with Professors Mirkin, Hupp, Odom and Van Duyne, and involve applications to chemical and biological sensors.

The mechanical properties of materials are another general topic of interest, particularly concerning the properties of carbon-containing materials such as carbon nanotubes, graphene and diamond. Here we are using molecular mechanics and molecular dynamics methods to study the stress-strain properties of these materials, typically under nonequilibrium conditions.

Another area of interest is chemical processes that take place under nonthermal conditions, especially processes that take place at surfaces. Here we are performing electronic structure and molecular dynamics calculations to characterize the reactions of high energy species (such as atomic oxygen) with either liquid or solid surfaces, so as to determine the mechanism of reactions that occur in these gas/surface collisions.

Selected Publications

Using DNA to link gold nanoparticles, polymers and molecules: a theoretical perspective, One-Sun Lee, Tatiana Prytkova, George C. Schatz, J. Phys. Chem. Lett, 1, 1781-1788 (2010).

Classical electrodynamics coupled to quantum mechanics for calculation of molecular optical properties: a RT-TDDFT/FDTD approach, Hanning Chen, Jeffrey M. McMahon, Mark A. Ratner and George C. Schatz, J. Phys. Chem. C, 114, 14384-392 (2010).

Reversing the size dependence of surface plasmon resonances, Sheng Peng, Jeffrey M. McMahon, George C. Schatz, Stephen K. Gray, Yugan Sun, PNAS, 107, 14530-34 (2010).

Conformational control of thymine photodimerization in single-strand and duplex DNA containing locked nucleic acid TT steps, Mahesh Hariharan, Martin McCullagh, George C. Schatz and Frederick D. Lewis, J. Amer. Chem. Soc. 5215-21, 2010.

Unraveling the Effects of Size, Composition, and Substrate on the Localized Surface Plasmon Resonance Frequencies of Gold and Silver Nanocubes: A Systematic Single-Particle Approach, Emilie Ringe, Jeffrey M. McMahon, Kwonnam Sohn, Claire Cobley, Younan Xia, Jiaxing Huang, George C. Schatz, Laurence D. Marks, and Richard P. Van Duyne, J. Phys. Chem. C 114, 12511-16 (2010).

Structure-Activity Relationships in Gold Nanoparticle Dimers and Trimers for Surface-Enhanced Raman Spectroscopy, Kristin L. Wustholz, Anne-Isabelle Henry, Jeffrey M. McMahon, R. Griffith Freeman, Nicholas Valley, Marcelo E. Piotti, Michael J. Natan, George C. Schatz, and Richard P. Van Duyne, J. Am. Chem. Soc. 132, 10903-10910 (2010).

Coarse-grained molecular dynamics study of permeability enhancement in DPPC bilayers by incorporation of lysolipid, Nicolas D. Winter, George C. Schatz, J. Phys. Chem. B 114, 5053-5060 (2010).

DNA Melting in small-molecule-DNA-hybrid dimer structures: experimental characterization and coarse-grained molecular dynamics simulations, Tatiana Prytkova, Ibrahim Eryazici, Brian Stepp, Son-Binh Nguyen and George C. Schatz, J. Phys. Chem. B, 114, 2627-34 (2010).

Scattering dynamics of hyperthermal oxygen atoms on ionic liquid surfaces: [emin]NTf2] and [C(12)min][NTf2], Bohan Wu, Jianming, Zhang, Timothy K. Minton, Kenneth, G. McKendrick, John M. Slattery, Scott Yockel and George C. Schatz, J. Phys. Chem. C 114, 4015-27 (2010).

On the linear response and scattering of an interacting molecule-metal system, David Masiello and George C. Schatz, J. Chem. Phys., 132, 064102 (2010).

Selected Honors/Awards

  • Alfred P. Sloan Fellow, Dreyfus Fellow
  • National Fresenius Award, Phi Lambda Upsilon
  • Fellow, American Physical Society
  • Fellow, American Association for the Advancement of Science
  • Max Planck Research Award
  • Senior Editor, Journal of Physical Chemistry
  • Fellow, International Academy of Quantum Molecular Science
  • Fellow, American Academy of Arts and Sciences
  • Member of the National Academy of Sciences
  • Bourke Medal of the Faraday Division of the Royal Society of Chemistry
  • Ver Steeg Distinguished Research Fellow
  • Feynman Prize of the Foresight Institute
  • Fellow of the American Chemical Society
  • Peter Debye Award of the American Chemical Society