All Faculty and Research Staff Publications

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Schmidt JR, Shenvi N, Tully JC. Controlling spin contamination using constrained density functional theory. Journal of Chemical Physics. 2008 ;129.
Schmidt JR, Parandekar PV, Tully JC. Mixed quantum-classical equilibrium: Surface hopping. Journal of Chemical Physics. 2008 ;129:044104/1-044104/6.
Schmidt JR, Corcelli SA. Infrared absorption line shapes in the classical limit: A comparison of the classical dipole and fluctuating frequency approximations. Journal of Chemical Physics. 2008 ;128:184504/1-184504/7.
Schmidt JR, Tully JC. Path-integral simulations beyond the adiabatic approximation. Journal of Chemical PhysicsJournal of Chemical Physics. 2007 ;127:094103/1-094103/7.
Schmidt JR, Roberts ST, Loparo JJ, Tokmakoff A, Fayer MD, Skinner JL. Are water simulation models consistent with steady-state and ultrafast vibrational spectroscopy experiments?. Chemical Physics. 2007 ;341:143-157.
Schmidt JR, Corcelli SA, Skinner JL. Pronounced non-Condon effects in the ultrafast infrared spectroscopy of water. Journal of Chemical Physics. 2005 ;123:044513/1-044513/13.
Schmidt JR, Skinner JL. Brownian motion of a rough sphere and the Stokes-Einstein Law. Journal of Physical Chemistry B. 2004 ;108:6767-6771.
Schmidt JR, Corcelli SA, Skinner JL. Ultrafast vibrational spectroscopy of water and aqueous N-methylacetamide: Comparison of different electronic structure/molecular dynamics approaches. Journal of Chemical Physics. 2004 ;121:8887-8896.
Schmidt JR, Sundlass N, Skinner JL. Line shapes and photon echoes within a generalized Kubo model. Chemical Physics Letters. 2003 ;378:559-566.
Schmidt JR, Skinner JL. Hydrodynamic boundary conditions, the Stokes-Einstein law, and long-time tails in the Brownian limit. Journal of Chemical Physics. 2003 ;119:8062-8068.
Schmidt JR, Yu K, McDaniel JG. Transferable Next-Generation Force Fields from Simple Liquids to Complex Materials. Accounts of Chemical Research. 2015 ;48:548-556.