Richard Friesner

Professor
Department of Chemistry
rich@chem.columbia.edu
Friesner Webpage

Research Interests

The research in my group is focused on the following major areas: development and application of novel methods for ab initio electronic structure calculations, including mixed quantum mechanics/molecular mechanics (QM/MM) methods; development of a new generation of molecular mechanics force fields, including explicit incorporation of polarizability; investigation and improvement of continuum treatments of aqueous solvation; computational models and algorithms for protein structure prediction; modeling of protein-active site chemistry using quantum chemical and QM/MM methods; electron transfer theory; and quantum chemical modeling of the interactions of small molecules with surfaces and nanostructures.

Projects typically include a combination of analytical theory, algorithm and software development, and applications of new methods to biology or materials science.

Selected Publications
  • Z. Zhou, M. Steigerwald, M. Hybertsen, L. Brus, and R. A. Friesner, “Electronic Structure of Tubular Aromatic Molecules derived from the Metallic (5,5) Armchair Single Wall Carbon Nanotube”, J. Am. Chem. Soc. 126, 3597-3607 (2004).
  • G. Dukovic, B. E. White, Z. Zhou, F. Wang, S. Jockusch, M. L. Steigerwald, T. F. Heinz, R. A. Freisner, N. J. Turro and L. E. Brus, “Reversible Surface Oxidation and Efficient Lumnescence Quenching in Semiconductor Single-Wall Carbon Nanotubes”, J. Am. Chem. Soc. 126, 15269-15276 (2004).
  • R. A. Friesner, “Chemical Theory & Computations Special Feature: Ab Initio Quantum Chemistry: Methodology and Applications”, Proc. Nat. Acad. Sci. 102, 6648-6653 (2005).
  • Z. Y. Zhou, M. L. Steigerwald, R.A. Friesner, L. Brus, M. S. Hybertsen, “Structural and chemical trends in doped silicon nanocrystals: First-principles calculations”, Phys. Rev. B 71, 245308/1-8 (2005).
  • Z. Y. Zhou, M. L. Steigerwald, R. A. Friesner, L. Brus, and M. S. Hybertsen, “Dopant local bonding and electric activity near Si(100)-oxide Interfaces”, J. App. Phys. 98, 076105/1-3 (2005).
Richard Friesner