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Research Interests(Full Synopsis)

The focus of my research is the application of quantum mechanical, molecular orbital methods to the determination of molecular structure, fundamental vibrations, and other molecular properties. Projects include the determination of transition state structures and frequencies for reactions thought to be important in atmospheric chemistry.

Selected Publications

J. Liu, J. Tyrrell, Q. Ge, "Computational Nanostructure Design for Hydrogen Storage" in L. Zang (ed.), "Energy Efficiency and Renewable Energy Throogh Nanotechnology, Green Energy and Technology", Springer-Verlag, London Limited, 2011.

J. Tyrrell, "Use of Oxidation-State Differences and Molecular Orbitals to Interpret Bonding in the Series ONXYZ (X, Y, Z = H, F, CI), HNNX3, HNNX2Y and HNNXY2 (X, Y = H, F) and OCX3-, OCX2Y-, and OCXY2- (X, Y = H, F)", Journal of Physical Chemistry A, 110, 228-233 (2006).

J. Tyrrell, T. Kar, and L. J. Bartolotti, "A Study of the Mechanism of the Reaction between Ozone and the Chlorine Atom Using Density Functional Theory", Journal of Physical Chemistry, 105, 4065-4070 (2001).

Y. Fu, and J. Tyrrell, "Ab Initio Investigation of the Structure, Vibrational Frequencies, and Intensities of HN_nH, HN_nF, and FN_nF (n=3,4)", Journal of Physical Chemistry, 99, 1909-1912 (1995).

Y. Fu, W. Lewis-Bevan, and J. Tyrrell, "An ab Initio Investigation of the Reaction of Trifluoromethane with the Hydroxyl Radical", Journal of Physical Chemistry, 99, 630-633 (1995).

J. Tyrrell, W. Lewis-Bevan, and D. Kristiansen, "Equilibrium Geometries, Internal Rotation Potentials and Spectroscopic Constants in NH₂OH, NH₂OF, NHFOH, and NHFOF", Journal of Physical Chemistry, 97, 12768-12772 (1993).

J. Tyrrell, "Multiple Internal Rotation in Oxalic Acid", Journal of Molecular Structure (Theochem), 258, 389-398 (1992).