******* 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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Questions or comments should be addressed to Mariusz Klobukowski.