The Tully Group

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).
"Perturbed ground state method for electron transfer," O. Prezhdo, J. T. Kindt and J. C. Tully, J. Chem. Phys. 111 , 7818 (1999).
"Simulations of collision-induced absorption of hydrogen on Ni(111)," J. T. Kindt and J. C. Tully, J. Chem. Phys. 111, 11060 (1999).
Nonadiabatic dynamics via the classical limit Schrodinger equation," J. C. Burant and J. C. Tully, J. Chem. Phys. 112, 6097 (2000).
"Chemical Dynamics at Metal Surfaces," J. C. Tully, Ann. Revs. Phys. Chem. 51, 153 (2000).
"A rigorous procedure for combining molecular dynamics and Monte Carlo simulation algorithms," L. J. LaBerge and J. C. Tully, Chem. Phys. 260, 183 (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).
"Puddle-jumping: a flexible sampling algorithm for rare event systems", J. A. Rahman and J. C. Tully, Chem. Phys. 285, 277 (2002).
"Efficient thermal rate constant calculation for rare event systems", S. A. Corcelli, J. A. Rahman and J. C. Tully, J. Chem. Phys. 118, 1085 (2003).
"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).

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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: Feb 2006. nas