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All Department Publications
] . Accommodation of Gases at Rough Surfaces. Journal of Physical Chemistry C. 2009;113:2360-2367.
. Are water simulation models consistent with steady-state and ultrafast vibrational spectroscopy experiments?. Chemical Physics. 2007;341:143-157.
. Bridge-Dependent Interfacial Electron Transfer from Rhenium-Bipyridine Complexes to TiO2 Nanocrystalline Thin Films. Journal of Physical Chemistry C. 2010;114:9898-9907.
. Brownian motion of a rough sphere and the Stokes-Einstein Law. Journal of Physical Chemistry B. 2004;108:6767-6771.
. Brownian motion of a rough sphere and the Stokes-Einstein Law. Journal of Physical Chemistry BJournal of Physical Chemistry B. 2004;108:6767-6771.
. Comment on "How Well Do Metal-Organic Frameworks Tolerate Flue Gas Impurities?". Journal of Physical Chemistry C. 2013;117:3192-3192.
. Controlling spin contamination using constrained density functional theory. Journal of Chemical Physics. 2008;129.
. Efficient discretization of the continuum through complex contour deformation. Physical Review A. 2008;78.
. Elucidating the Crystal Face- and Hydration-Dependent Catalytic Activity of Hydrotalcites in Biodiesel Production. Journal of Physical Chemistry C. 2011;115:1887-1898.
. Facilitating Discovery of Prion Disease Biomarkers by Quantitative Glycoproteomics. Lc Gc North America. 2009;27:154-+.
. Generalization of Natural Bond Orbital Analysis to Periodic Systems: Applications to Solids and Surfaces via Plane-Wave Density Functional Theory. Journal of Chemical Theory and Computation. 2012;8:1902-1911.
. Hydrodynamic boundary conditions, the Stokes-Einstein law, and long-time tails in the Brownian limit. Journal of Chemical Physics. 2003;119:8062-8068.
. Hydrogen bonding definitions and dynamics in liquid water. Journal of Chemical Physics. 2007;126:204107.
. Line shapes and photon echoes within a generalized Kubo model. Chemical Physics Letters. 2003;378:559-566.
. Physically Motivated, Robust, ab Initio Force Fields for CO(2) and N(2). Journal of Physical Chemistry B. 2011;115:10054-10063.
. Robust, Transferable, and Physically Motivated Force Fields for Gas Adsorption in Functionalized Zeolitic Imidazolate Frameworks. Journal of Physical Chemistry C. 2012;116:14031-14039.
. Symmetrizer: Algorithmic determination of point groups in nearly symmetric molecules. Journal of Computational Chemistry. 2012;33:1637-1642.
. Trace Flue Gas Contaminants Poison Coordinatively Unsaturated Metal-Organic Frameworks: Implications for CO2 Adsorption and Separation. Journal of Physical Chemistry C. 2012;116:20480-20488.
. Transition State Barriers in Multidimensional Marcus Theory. Journal of Physical Chemistry A. 2008;112:10570-10579.
. 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.
. Vibrational energy relaxation of azide in water. Journal of Chemical Physics. 2006;125:244507.
. Vibrational Spectral Diffusion of Azide in Water. Journal of Physical Chemistry B. 2006;110:18933-18938.
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