Found 71 results
Elucidating the Crystal Face- and Hydration-Dependent Catalytic Activity of Hydrotalcites in Biodiesel Production. The Journal of Physical Chemistry C. 115(5):1887-1898.
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2011. Physically-motivated, robust, ab initio force fields for CO2 and N2. The Journal of Physical Chemistry B. 115(33):10054-10063.
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2011. Bridge-Dependent Interfacial Electron Transfer from Rhenium−Bipyridine Complexes to TiO2 Nanocrystalline Thin Films. The Journal of Physical Chemistry C. 114:9898-9907.
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2010. Accommodation of Gases at Rough Surfaces. The Journal of Physical Chemistry C. 113:2360-2367.
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2009. Controlling spin contamination using constrained density functional theory. The Journal of Chemical Physics. 129:114110-9.
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2008. Efficient discretization of the continuum through complex contour deformation. Physical Review A. 78:022502.
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2008. Infrared absorption line shapes in the classical limit: A comparison of the classical dipole and fluctuating frequency approximations. The Journal of Chemical Physics. 128:184504-7.
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2008. Mixed quantum-classical equilibrium: Surface hopping. Journal of Chemical Physics. 129:044104.
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2008. Transition State Barriers in Multidimensional Marcus Theory. Journal of Physical Chemistry A. 112:10570-10579.
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2008. Are water simulation models consistent with steady-state and ultrafast vibrational spectroscopy experiments? Chemical Physics. 341:143-157.
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2007. Hydrogen bonding and Raman, IR, and 2D-IR spectroscopy of dilute HOD in liquid D2O. Proceedings of the National Academy of Sciences. 104:14215-14220.
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2007. Hydrogen bonding definitions and dynamics in liquid water. Journal of Chemical Physics. 126:204107.
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2007. Path-integral simulations beyond the adiabatic approximation. Journal of Chemical Physics. 127:094103.
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2007. Approaches for the calculation of vibrational frequencies in liquids: Comparison to benchmarks for azide/water clusters. Journal of Chemical Physics. 124:204110.
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2006. Vibrational energy relaxation of azide in water. Journal of Chemical Physics. 125:244507.
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2006. Vibrational spectral diffusion of azide in water. Journal of Physical Chemistry B. :18933-18938.
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2006. Pronounced non-Condon effects in the ultrafast infrared spectroscopy of water. Journal of Chemical Physics. 123:044513.
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2005. Brownian motion of a rough sphere and the Stokes-Einstein Law. Journal of Physical Chemistry B. 108:6767-6771.
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2004. Ultrafast vibrational spectroscopy of water and aqueous N-methylacetamide: Comparison of different electronic structure/molecular dynamics approaches. Journal of Chemical Physics. 121:8887-8896.
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2004. Hydrodynamic boundary conditions, the Stokes-Einstein law, and long-time tails in the Brownian limit. Journal of Chemical Physics. 119:8062-8068.
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2003. Line shapes and photon echoes within a generalized Kubo model. Chemical Physics Letters. 378:559-566.
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2003. Pages
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