James Kubicki

Selected Publications:
Hummer D.R., Kubicki J.D., Kent P.R.C., Post J.E. and Heaney P.J. (2009) The origin of nanoscale phase stability reversals in titanium oxide polymorphs. J. Phys. Chem.C, 113, 4240-4245.

Wander C.F.M., Kubicki J.D., Clark A.E. and Schoonen M.A.A. (2009) Ferrous iron reduction of superoxide, a proton-coupled electron transfer four-point test. J. Phys. Chem. A, 113, 1020-1025.

Mitin A.V. and Kubicki J.D. (2009) Quantum mechanical investigations of heme structure and vibrational spectra: Effects of conformation, oxidation state and electric field. Langmuir, 25, 548-554.

Goldman S.D., Paul K.W., Sparks D.L. and Kubicki J.D. (2009) Quantum chemical modeling on the Fe(III)-desferrioxamine B siderophore complex – Electronic structure, vibrational frequencies and equilibrium Fe-isotope fractionation in solution. Geochim. Cosmochim. Acta, 73, 1-12.

Indrakanti V.P., Kubicki J.D., and Schobert H.H. (2009) Photoinduced activation of CO2 on Ti-based heterogeneous catalysts: Current state, chemical physics-based insights and outlook. Energy & Environmental Science, in press.

Indrakanti V.P., Kubicki J.D., and Schobert H.H. (2009) Quantum mechanical modeling of CO2 interactions with irradiated anatase TiO2 surfaces: Implications for the photocatalytic reduction of CO2. J. Phys. Chem. C, submitted.

Bandura A.V., Sofo J.O. and Kubicki J.D. (2009) Adsorption of Zn2+ on the (110) surface of α-TiO2 (rutile): A density functional molecular dynamics study. J. Phys. Chem. B. submitted.

Feng J., Lee Y., Kubicki, J.D., Reeder R.J. and Phillips, B.L. (2008) NMR spectroscopy of citrate in solids: cross-polarization kinetics in weakly coupled systems. Mag. Res. Chem. 46, 408-417.

Goldman S.D. and Kubicki J.D. (2008) Density functional theory predictions of equilibrium isotope fractionation of iron due to redox changes and organic complexation. Geochim. Cosmochim. Acta, 72, 5201-5216.

Celestian A., Kubicki J.D., Hanson J., Clearfield A., and Parise J. (2008) The mechanism responsible for extraordinary Cs-ion selectivity in crystalline silicotitanate. Journal of the American Chemical Society, 130, 11689-11694.

Indrakanti V.P., Kubicki J.D., and Schobert H.H. (2008) Quantum mechanical modeling of ground states of CO2 chemisorbed on anatase (001), (101) and (110) surfaces. Energy and Fuels, 22, 2611-2618.

Kubicki J.D., Paul K.W. and Sparks D.L. (2008) Periodic density functional theory calculations of bulk and the (010) surface of goethite. Geochemical Transactions, 9:4.

Wander M.C.F., Kubicki J.D. and Schoonen M.A.A. (2008) Reduction of N2 by Fe2+ via homogeneous and heterogeneous reactions. Part 2: The role of metal binding in activating N2 for reduction; a requirement for both pre-biotic and biological mechanisms. Origins of Life and Evolution of Biospheres, 38, 195-209.

Bandura A.V., Kubicki J.D. and Sofo J.O. (2008) Comparisons of multilayer H2O adsorption onto the (110) surfaces of α-TiO2 and SnO2 as calculated with density functional theory. J. Phys. Chem. B, 112, 11616-11624.

Machesky M.L., M. Předota, D. J. Wesolowski, L. Vlcek, P. T. Cummings, J. Rosenqvist, M. K. Ridley, J. D. Kubicki, A. V. Bandura, N. Kumar, and J. O. Sofo (2008) Surface protonation at the rutile (110) interface: Explicit incorporation of solvation structure within the refined music model framework. Langmuir, 24, 12331-12339.

Kubicki J.D. and Heaney P.J. (2003) Molecular orbital modeling of aqueous organosilicon complexes: implications for silica biomineralization. Geochim. Cosmochim. Acta , 67, 4113.

Bandura A.V. and Kubicki J.D. (2003) Derivation of force field parameters for TiO 2-H 2O systems from ab initio calculations. Journal of Physical Chemistry B, 107 : 11072 .

Felipe M., Xiao Y. and Kubicki J.D. (2001) Molecular orbital modeling and transition state theory in the geosciences. In Molecular Modeling Theory: Applications in the Geosciences, Reviews in Mineralogy and Geochemistry, Geochemical Society of America , 42, 485-531.

Kubicki J.D., Itoh M.J., Schroeter L.M., Nguyen B.N., and Apitz S.E. (1999) Attenuated total reflectance Fourier-transform infrared spectroscopy of carboxylic acids adsorbed onto mineral surfaces. Geochim. Cosmochim. Acta, 63, 2709-2725.

Kubicki J.D., Itoh M.J., Schroeter L.M., Apitz S.E. (1997) The bonding mechanisms of salicylic acid adsorbed onto illite clay: An ATR-FTIR and MO study. Env. Sci. Tech.31, 1151-1156.