Jim Kubicki 
EESI Associate
Jim Kubicki
Ph.D., Yale University, 1989
Contact Information:
Department of Geosciences
335 Deike Building
University Park, PA 16802
Phone: (814) 865-3951
email: kubicki@geosc.psu.edu
Dept. website: http://www.geosc.psu.edu/
Current Research Interests:
Modeling hydration of mineral surfaces - H2O on SiO2
Modeling PAH-soot interatctions - Adsorption of pyrene into hexane soot
Predicition of chemical properties for PAHS - log (kow) vs. solvation energy
Modeling Melting - Mg-perovskite crystal and MgSio3 melt
Glass structure - Tricluster structures, energetics and NMR Chemical shifts
Selected Publications:
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.