Some recent publications include:

• Rim, K.T.; Muller,T.; Fitts, J.P.; Adib, K.; Camillone, N.; Osgood, R.M.; Batista, E. R.; Friesner, R. A. ; Joyce, S. A.; Flynn, G. W., "Scanning tunneling microscopy and theoretical study of competitive reactions in the dissociative chemisorption of CCl4 on iron oxide surfaces", J. Phys. Chem. B., 2004, 108, 16753-16760.
• Dukovic, G.; White, B. E.; Zhou, Z. Y.; Wang, F.; Jockusch, S.; Steigerwald, M. L.; Heinz, T. F.; Friesner, R. A.; Turro, N. J.; Brus, L. E,, "Reversible surface oxidation and efficient luminescence quenching in semiconductor single-wall carbon nanotubes", J. Am. Chem. Soc., 2004, 126, 15269-15276.
• Zhou, Z.; Steigerwald, M.; Hybertsen, M.; Brus, L.; Friesner, R. A., "Electronic Structure of Tubular Aromatic Molecules derived from the Metallic (5,5) Armchair Single Wall Carbon Nanotube", J. Am. Chem. Soc., 2004, 126, 3597-3607.
• Kaminski, G. A.; Stern, H. A.; Berne, B. J.; Friesner, R. A., "Development of an Accurate and Robust Polarizable Molecular Mechanics Force Field from Ab Initio Quantum Chemistry", J. Phys. Chem. A, 2004, 108, 621-627.
• Hayes, JM; Stein, M; Weiser, J., "Accurate calculations of ligand binding free energies: Chiral separation with enantioselective receptors", J. Phys. Chem. A, 2004, 108, 3572-3580.
• Zhou, Z.; Friesner, R. A.; Brus, L., "Electronic Structure of 1 to 2 nm Diameter Silicon Core/Shell Nanocrystals: Surface Chemistry, Optical Spectra, Charge Transfer and Doping", J. Am. Chem. Soc., 2003, 125, 15599-15607.
• Baik, M.; Friesner, R. A.; Lippard, S. J. ,"cis-{Pt(NH3)2(L)}2+/+ (L = Cl, H2O, NH3) Binding to Purines and CO: Does p-Back-Donation Play a Role?", Inorg. Chem., 2003, 42, 8615-8617.
• Tang, L.; Papish, E. T.; Abramo, G. P.; Norton, J. R.; Baik, M.; Friesner, R. A.; Rappé, A., "Kinetics and Thermodynamics of H• Transfer From (h5-C5R5)Cr(CO)3H to Methyl Methacrylate and Styrene", J. Am. Chem. Soc., 2003, 125, 33, 10093-10102.
• Zhou, Z.; Brus, L.; Friesner, R. A., "Electronic Structure and Luminescence of 1.1-and 1.4-nm Silicon Nanocrystals: Oxide Shell versus Hydrogen Passivation", Nano Letters, 2003, 3, 163-167.
• Kaminski, G. A.; Friesner, R. A.; Zhou, R., "A Computationally Inexpensive Modification of the Point Dipole Electrostatic Polarization Model for Molecular Simulations", J. Comput. Chem., 2003, 24, 267-276.
• Greenwood, J. R.; Begtrup, M., "Action of HCl on 3-hydroxypyrazolo(iso)quinolines to give 1-chloropyrazoles: evidence for an addition-elimination mechanism by ab initio calculations in gas phase and water", Theor. Chem. Acc., 2003, 109, 200-205.
• Rivas-Silva, J.F.; Flores-Riveros, A.; Berrondo, M., "DFT study of 1-D Li6Gd(BO3)(3)", Int. J. Quantum Chem., 2003, 94, 105-112.
• M.L.P Price, W.C. Guida, T.C. Jackson, J.A. Nydick, P.L. Gladstone, J.C. Juarez, F. Doñate, R.J. Ternansky, "Design of Novel N-(2,4-Dioxo-1,2,3,4-tetrahydro-thieno[3,2-d]pyrimidin-7-yl)-guanidines as Thymidine Phosphorylase Inhibitors, and Flexible Docking to a Homology Model", Bioorganic & Medicinal Chem. Lett. 2003, 13, 107-110.
• Klicic, J. J. ; Friesner, R. A.; Liu, S. Y.; Guida, W. C., "Accurate prediction of acidity constants in aqueous solution via density functional theory and self-consistent reaction field methods", J. Phys. Chem. A, 2002, 106, 1327-1335.
• Guallar, V.; Gherman, B. F.; Miller, W. H.; Lippard, S. J.; Friesner, R.A., "Dynamics of alkane hydroxylation at the non-heme diiron center in methane monooxygenase", J. Am. Chem. Soc., 2002, 124, 3377-3384.
• Baik, M. H.; Friesner, R. A., "Computing redox potentials in solution: Density functional theory as a tool for rational design of redox agents", J. Phys. Chem. A, 2002, 106, 7407-7412.
• Crystal, J.; Zhang, L. Y.; Friesner, R. A.; Flynn, G., "Computational Modeling for Scanning Tunneling Microscopy of Physisorbed Molecules via Ab Initio Quantum Chemistry," J. Phys. Chem. A, 2002, 106, 1802-1814.
• Kaminski, G. A.; Stern, H. A.; Berne, B. J.; Friesner, R. A.; Cao, Y. X.; Murphy, R. B.; Zhou, R.; Halgren, T. A., "Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests", J. Comput. Chem., 2002, 23, 1515-1531.
• Baik, M.; Crystal, J. B.; Friesner, R. A., "Ab Initio Quantum Calculation of the Diabatic Coupling Matrix Elemetns for the Self-Exchange Redox Couples M(Cp)2 0/+(M=Fe, Co; Cp=C5H5)", Inorg. Chem., 2002, 41, 5926-5927.
• Tony, H.; Baik, M.; Bridgewater, B. M.; Shin, J. H.; Churchill, D. G.; Friesner, R. A.; Parkin, G. F., "A non-classical hydrogen bond in the molybdenum arene complex [η6-C6H5C6H3(Ph)OH]Mo(PMe3)3: evidence that hydrogen bonding facilitates oxidative addition of the O–H bond", Chemical Communications, (British Royal Society), 2002, 22, 2644-2645.
• Gherman, B. F.; Dunietz, B. D.; Whittington, D. A.; Lippard, S. J.; Friesner, R. A., "Activation of the C-H bond of methane by intermediate Q of methane monoozygenase: A theoretical study", J. Am. Chem. Soc., 2001, 123, 3836-3837.
• Friesner, R. A.; Dunietz, B. D., "Large Scale Ab Initio Quantum Chemical Calculations on Biological Systems", Accounts of Chemical Research, 2001, 34, 351-358.
• Yang, H.; Snee, P. T.; Kotz, K. T.; Payne, C. K.; Harris, C. B.,"Femtosecond Infrared Study of the Dynamics of Solvation and Solvent Caging", J. Am. Chem. Soc., 2001,123, 4204.
• Snee, P. T.; Payne, C. K.; Kotz, K. T.; Yang, H.; Harris, C. B, "High Spin Reactivity Under Ambient Conditions: An Ultrafast UV-Pump IR-Probe Study", J. Am. Chem. Soc., 2001, 123, 2255-2264.
• El Yazal, J.; Prendergast, F.G.; Shaw, D. E.; Pang, Y. P., "Protonation states of the chromophore of denatured green fluorescent proteins predicted by ab initio calculations", J. Am. Chem. Soc., 2000, 122, 11411-11415.