*******   Sunday, July 20, 1997   *******   Session A
 

A-01 Maria Barysz         Relativistic corrections to expectation values in
                          approximate 2--component theories
 
A-02 M. D. Cummings       Comparative Modeling of the Ubiquitin Conjugating
                          Enzyme UBC1
 
A-03 Stephen A. Decker    Bonds, Points, and Blobs:
                          Analysis of Metal-Acetylene Complexes
 
A-04 Oreola Donini        Modelling of voltage-gated ion channels
 
A-05 Eva  Fadrna          AAA RNA trimer using computational chemistry tools
 
A-06 Dean Goddette        Hologram QSAR: A Highly Predictive QSAR Technique
                          Based on Molecular Holograms
 
A-07 Serge Gorelskii      Charge Transfer in Ion Associates:
                          Semiempirical Calculations
 
A-08 George L Heard       Quantum theoretical studies of quadrupole
                          moments of polycyclic aromatic hydrocarbons:
                          Applications to chromatography
 
A-09 Dylan Jayatilaka     Wavefunctions from X-ray Diffraction Data
 
A-10 Jana Khandogin       Density Functional Study of Nuclear Spin-Spin
                          Coupling for Transition Metal Systems
 
A-11 Heidi M. Muchall     A search for a calculational method for the
                          reliable prediction of the first adiabatic and
                          vertical ionization potentials of carbenes.
 
A-12 Cory C. Pye          Implementation of COSMO Solvation Model in the
                          Amsterdam Density Functional Package
 
A-13 Cory C. Pye          An ab Initio Study of cis-5,6-Disubstituted
                          Cyclohexadienes
 
A-14 Isabel Rozas         Inverse Hydrogen-Bonded Complexes
 
A-15 Irina Vedernikova    Quantum mechanical evaluation of the anodic
                          oxidation
 
A-16 Chung Wong           Brownian Dynamics Simulations of the Ionic
                          Atmospheres around Biomolecules
 
A-17 Tom K. Woo           A combined QM/MM ab initio molecular dynamics
                          simulations of transition metal catalysts
 

    
  
 *******   Monday, July 21, 1997   *******   Session B
 

B-01 Maria Barysz         Perturbation theory of relativistic effects:
                          Relative inaccuracies of approximate results
 
B-02 Alwin Cunje          Inert gases as catalysts in 1,2-shifts in cations
                          RCO+ (R=H, CH3)
 
B-03 Ken Edgecombe        Protein Structure Determination Through
                          A Topological Analysis of the Density
 
B-04 J. L. Gainsforth     Origin of the inverse isotope effect in the
                          addition of Br and S to ethylene
 
B-05 Serge Gorelskii      Metal-Ligand Mixing in Ru Diimino Complexes
 
B-06 Trevor Hart          DockVision: an Integrated Software Package for
                          Molecular Docking
 
B-07 Araz Jakalian        Molecular Dynamics Simulations of the c(4x2)
                          Superstructure of Octanethiol Adsorbed on Au(111)
 
B-08 Dylan Jayatilaka     Electron Spin Resonance g Tensor Calculations
 
B-09 Kereen Monteyne      Density Functional Study of the [2+2] Addition of
                          Ethylene to the  Mo=E Bond in Mo(E)(O)Cl2
                          (E = O, NH, CH2)
 
B-10 Yosadara Ruiz-Morales   A theoretical study of 13-C and 17-O NMR
                          shielding tensors in transition metal carbonyls
                          based on density functional  theory and
                          gauge-including atomic orbitals
 
B-11 Cory C. Pye          Geometry Optimization in Ab Initio Theory.
                          Part II. Natural Internal Coordinates
 
B-12 Hartmut Schmider     Orthogonal polynomials from atomic charge densities
 
B-13 Stephen K. Wolff     The inclusion of spin-orbit and Fermi-contact
                          in a DFT calculation of NMR shielding tensors
 
B-14 Chung Wong           Density functional calculations of 1-H and 15-N
                          chemical shifts in the catalytic triad of serine
                          proteases
 
B-15 Tom K. Woo           A theoretical study of the mechanism of hydroxylation
                          in methane monooxygenase
 
B-16 James S. Wright      Dodecahedral Molecular Nitrogen (N$_20$)
                          and Related Structures
 
B-17 Liqiu Yang           Effective Medium Theory including Perturbation
                          Electron Density Changes

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