Biblio

Found 49 results
Filters: Author is Schmidt, J. R.  [Clear All Filters]
2012
Largent R, Polik W, Schmidt J.R.  2012.  SYMMETRIZER: Algorithmic determination of point groups in nearly symmetric molecules. Journal of Computational Chemistry. 33(19):1637-1642.
Yu K, Kiesling K, Schmidt J.R.  2012.  Trace Flue Gas Contaminants Poison Coordinatively Unsaturated Metal-Organic Frameworks: Implications for CO2 Adsorption and Separation. The Journal of Physical Chemistry C. 116(38):20480–20488.
2011
McDaniel J, Yu K, Schmidt J.R.  2011.  Ab Initio, Physically Motivated Force Fields for CO2 Adsorption in Zeolitic Imidazolate Frameworks. The Journal of Physical Chemistry B. 116(2):1892-1903.
Yu K, Schmidt J.R.  2011.  Elucidating the Crystal Face- and Hydration-Dependent Catalytic Activity of Hydrotalcites in Biodiesel Production. The Journal of Physical Chemistry C. 115(5):1887-1898.
Yu K, McDaniel J, Schmidt J.R.  2011.  Physically-motivated, robust, ab initio force fields for CO2 and N2. The Journal of Physical Chemistry B. 115(33):10054-10063.
2010
Paoprasert P, Laaser JE, Xiong W, Franking RA, Hamers RJ, Zanni MT, Schmidt J.R, Gopalan P.  2010.  Bridge-Dependent Interfacial Electron Transfer from Rhenium−Bipyridine Complexes to TiO2 Nanocrystalline Thin Films. The Journal of Physical Chemistry C. 114:9898-9907.
2009
Mateljevic N, Kerwin J, Roy S, Schmidt J.R, Tully JC.  2009.  Accommodation of Gases at Rough Surfaces. The Journal of Physical Chemistry C. 113:2360-2367.
2008
Schmidt J.R, Shenvi N, Tully JC.  2008.  Controlling spin contamination using constrained density functional theory. The Journal of Chemical Physics. 129:114110-9.
Shenvi N., Schmidt J.R, Edwards S.T, Tully J.C.  2008.  Efficient discretization of the continuum through complex contour deformation. Physical Review A. 78:022502.
Schmidt J.R, Corcelli S.A.  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.
Schmidt J.R, Parandekar P.V, Tully J.C.  2008.  Mixed quantum-classical equilibrium: Surface hopping. Journal of Chemical Physics. 129:044104.
Zwickl J, Shenvi N, Schmidt J.R, Tully JC.  2008.  Transition State Barriers in Multidimensional Marcus Theory. Journal of Physical Chemistry A. 112:10570-10579.
2007
Schmidt J.R, Roberts S.T, Loparo J.J, Tokmakoff A., Fayer M.D, Skinner J.L.  2007.  Are water simulation models consistent with steady-state and ultrafast vibrational spectroscopy experiments? Chemical Physics. 341:143-157.
Auer B., Kumar R., Schmidt J.R, Skinner J.L.  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.
Kumar R., Schmidt J.R, Skinner J.L.  2007.  Hydrogen bonding definitions and dynamics in liquid water. Journal of Chemical Physics. 126:204107.
Schmidt J.R, Tully J.C.  2007.  Path-integral simulations beyond the adiabatic approximation. Journal of Chemical Physics. 127:094103.
2006
Li S.Z, Schmidt J.R, Corcelli S.A, Lawrence C.P, Skinner J.L.  2006.  Approaches for the calculation of vibrational frequencies in liquids: Comparison to benchmarks for azide/water clusters. Journal of Chemical Physics. 124:204110.
Li S.Z, Schmidt J.R, Skinner J.L.  2006.  Vibrational energy relaxation of azide in water. Journal of Chemical Physics. 125:244507.
Li S.Z, Schmidt J.R, Piryatinski A., Lawrence C.P, Skinner J.L.  2006.  Vibrational spectral diffusion of azide in water. Journal of Physical Chemistry B. :18933-18938.
2005
Schmidt J.R, Corcelli S.A, Skinner J.L.  2005.  Pronounced non-Condon effects in the ultrafast infrared spectroscopy of water. Journal of Chemical Physics. 123:044513.
2004
Schmidt J.R, Skinner J.L.  2004.  Brownian motion of a rough sphere and the Stokes-Einstein Law. Journal of Physical Chemistry B. 108:6767-6771.
Schmidt J.R, Corcelli S.A, Skinner J.L.  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.
2003
Schmidt J.R, Skinner J.L.  2003.  Hydrodynamic boundary conditions, the Stokes-Einstein law, and long-time tails in the Brownian limit. Journal of Chemical Physics. 119:8062-8068.
Schmidt J.R, Sundlass N., Skinner J.L.  2003.  Line shapes and photon echoes within a generalized Kubo model. Chemical Physics Letters. 378:559-566.

Pages