Relevant Publications

• "Electron-Hole Pair Contributions to Scattering, Sticking and Surface Diffusion: CO on Cu(100)," J. T. Kindt, J. C. Tully, M. Head-Gordon and M. A. Gomez, J. Chem. Phys. 109, 3629 (1998).
• "Chemical Dynamics at Metal Surfaces," J. C. Tully, Ann. Revs. Phys. Chem. 51, 153 (2000).
• "Vibrational Energy Pooling in CO on NaCl(100): Simulation and Isotope Effects", S. A. Corcelli and J. C. Tully, J. Phys. Chem. A. 106 10849 (2002).
• "Electronically non-adiabatic interactions of molecules at metal surfaces: Can we trust the Born-Oppenheimer approximation for surface chemistry?", A. M. Wodtke, J. C. Tully, and D. J. Auerbach, Intl. Rev. Phys. Chem 23(4), 513-539 (2004).
• "Ab initio studies of the interaction of oxygen with perfect and defective graphite surfaces", N. Mateljevic and J. C. Tully, Abstracts of Papers of the ACS 228: U251-U251, 340-PHYS Part 2 (2004).
• "Mixed quantum-classical equilibrium", P. V. Parandekar and J. C. Tully, J. Chem. Phys 122(9), 094102 (2005).
• "Ab initio Ehrenfest dynamics", X. S. Li, J. C. Tully, H. B. Schlegel and M. J. Frisch, J. Chem. Phys. 123(8), 084106 (2005).
• "Vibrational relaxation of NO on Au(111) via electron-hole pair generation" N. Shenvi, S. Roy, P. Parandekar, J. Tully, J. Chem. Phys. 125, 154703 (2006).
• "Path-integral simulations beyond the adiabatic approximation" J.R. Schmidt and J. C. Tully J. Chem. Phys. 127, 094103 (2007).
• "Efficient discretization of the continuum through complex contour deformation" N. Shenvi, J.R. Schmidt, S. T. Edwards, and J. C. Tully Phys. Rev. A 78, 022502 (2008).
• "Transition state barriers in multidimensional Marcus theory" J. Zwickl, N. Shenvi, J.R. Schmidt, and J. C. Tully J. Phys. Chem. A 112, 10570 (2008).
• "Controlling spin contamination using constrained density functional theory" J.R. Schmidt, N. Shenvi, and J. C. Tully J. Chem. Phys. 129, 114110 (2008).
• "Accommodation of Gases at Rough Surfaces" N. Mateljevic, J. Kerwin, S. Roy, J.R. Schmidt, J.C. Tully J. Chem. Phys. C 113, 2360-2367 (2009).
• "Dynamical Steering and Electronic Excitation in NO Scattering from a Gold Surface" N. Shenvi(co-first author), S. Roy (co-first author), J. C. Tully. Science 326, 829-832 (2009).
• " Photochemistry of DNA Fragments Via Semiclassical Nonadiabatic Dynamics" A. Alexandrova, J. Tully, G. Granucci. Biophysical Journal 98, 43a (2010).

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E-mail: john.tully@yale.edu
Phone: 203-432-3934 (Tully); 203-432-6068 (Group); 203-432-6144 (FAX)
Last Modified: Sept. 2012.