WATOC96: Electronic Poster Titles

WATOC96: Electronic Poster Titles


  1. Hanqing Wu, EPR Spectra Simulation of Anisotropic Spin 1/2 System
  2. Hanqing Wu, EPR Spectra Simulation of Spin 3/2, 5/2, 7/2, 9/2 Systems
  3. U. Fleischer, The Hydrogen Shielding Tensors in Benzenoid Compounds - A theoretical Study
  4. G. Balzer-Jollenbeck, H. Duddeck, U. Fleischer, F. Rohr, (77)Se Shielding Tensors of Diphenyldiselenide -A Combined Experimental and Theoretical Study
  5. Laurence P. Cuffe, Noel J. Fitzpatrick, Development of C progams for transfering sets of results from Gaussian MO calculations to a spreadsheet to facilitate analyses.
  6. Laurence P. Cuffe, Noel J. Fitzpatrick, A theoretical study of the structures and stabilities of HMPX species, where M = Li, Na and X = S, O.
  7. Chernobaev Al.ÊA. , Kumskov M.I.1, Mitushev D.ÊF., The Molecular Generation With The Help Of Evolutionary Programming and Graph'S Metrics
  8. O. À. Yurchenko , M. I. Kumskov, D. G. Vorona, Molecular Graph Metric Selection with the Help of a Genetic Algorithm.
  9. M. I. Kumskov, Building The QSAR Models on the base Feature's Spaces Searching and Selection.
  10. G. R. De Maré , Yu. N. Panchenko and J. Vander Auwera, Non-Planar Structure of a High Energy Rotamer of 1,3-Butadiene
  11. A. V. Abramenkov, Ch. W. Bock, G. R. De MarŽ, Yu. N. Panchenko, Potential functions of internal rotation in nonrigid approximation
  12. Yu. N. Panchenko,Methods Of Scaling Quantum Mechanical Molecular Force Fields
  13. A. H. Maulitz, Y. Apeloig,* R. Boese, B. Halton, An ab initio Study of the Regioselectivity in the Cycloaddition of Methylenecycloproparenes
  14. Bernd Kallies, Rolf Mitzner, Properties of Acyl Compounds in Aqueous Solution from DFT Calculations
  15. Elizabeth Yuriev, John D. Orbell and Peter J. Watkins, Quantifying Steric Effects in Metal Complex-Nucleobase Systems.
  16. F. Muguet, Y. Gauduel, MCSCF-RF-RPA study of the electronic excitation spectrum of the hydrated hydronium radical
  17. Peter R. Schreiner, Paul v. R. Schleyer, and Henry F. Schaefer III, A Systematic Model Study of the Mechanisms of Electrophilic Substitutions of Aliphatic Hydrocarbons: CH4 + E+ (E = F+, Cl+, NO+, NO2+, HCO+, Li+, OH+, and H2O-OH+)
  18. A. Luna, A.I. González, O. Mó and M. Yáñez, Energetics of Addition vs. Insertion Mechanism in the Reactions between C+(2P) and Silanoic Acid. A Comparison with Si+(2P) + HCOOH Reactions.
  19. L. González, O. Mó and M. Yáñez, High Level ab initio Calculations on the Conformers of C2S2H2.
  20. M. Manuel, O. Mó and M. Yáñez, Reactions of F+ and Cl+ with Water and Hydrogen Sulfide. Singlet and Triplet Potential Energy Surfaces.
  21. M. Alcamí, O. Mó and M. Yáñez, Ring Strain and Intrinsic Basicities in Three-Membered-Rings
  22. P. E. M. Lopes and M.J. Calhorda, Electronic Structure of IrH(PH3)4(OH)+ and IrH(PH3)4(SH)+. The influence of the Counter-Ion on the crystal structure.
  23. Jacek Rychlewski and Jacek Komasa, Explicitly Correlated Gaussian Functions in Variational Calculations. Four electron atomic and molecular systems.
  24. Hanqing Wu, QSAR Studies of Conformational Parameters for Alpha-helix/Beta-sheet, and Reverse Turn Residues and Residue Frequencies in Loops
  25. Róbert K. Szilágyi, Lajos Bencze and Gábor Szalai, Theoretical Studies On Tungsten-Carbonyl-Halide Complexes
  26. Joerg Dettmann, Horst Boegel, Graphical Interface for Quantum Chemistry
  27. H. Boegel*, U. Laube, S. Hansen, The HSAB Concept Based on the Calculated Electronic Structure
  28. R. Batra, M. Spichty, B. Giese, K.N. Houk, G. Gescheidt, Calculations of Hyperfine Coupling Constants of Organic Radicals: an Evaluation of Methods.
  29. Víctor Luaña, Aurora Costales, and A. Martín Pendás, Topology of the Electron Density in Ionic Crystals.
  30. Domingo M. Vera, Jose S. Duca,Jr. and Adriana B. Pierini, Intramolecular Electron Transfer in Radical Anions.
  31. Malisa S. Chiappero and Gustavo A. Arguello, Theoretical approach to the interaction between Iodine and hydroxylated compounds in gas phase.
  32. Vladislav V. Kholodovich, Usage Of Topological Indexes In The Study Of Biologically Active Peptides: Tuftsin And Its Analogues
  33. J. Grunenberg and R. Herges, Theoretical Force Fields Of Large Molecules: Scaling Factors For Semiempirical Quadratic Force Constants.
  34. P.v.R. Schleyer , C. Maerker , A. Dransfeld , Haijun Jiao , Nicolaas J.R. van Eikema Hommes and Govindan Subramanian, Principle and Application of the NICS aromaticity concept
  35. Elizabeth Yuriev*, John D. Orbell and Peter Watkins, Quantifying Steric Effects in Metal Complex-Nucleobase Systems
  36. Michal Kuty, Jiri Damborsky and Jaroslav Koca, Quantum Chemical Study of the First Reaction Step of the Dehalogenation Enzymatic Reaction
  37. Zdenek Kriz, Jaroslav Koca, Per H. J. Carlsen, A Detailed Description of Conformational Space of Native Enkephalines and their Cyclic Analogues
  38. Shahar Keinan and David Avnir, Continous Symmetry Measures as a Tool in Drug Design
  39. Sylvain Comiti and Henry S. Rzepa, Semi-Empirical modeling of a Diels-Alder addition catalysed by a cyclic porphyrin trimer
  40. I. S. Ignatyev and T. Sundius, The Mechanism of Isomerization of the Dimethylsilylenium Cation
  41. L.M.Timofeeva, A.I.Martynenko, E.Yu.Kabanova, and D.A.Topchiev, Quantum-Chemical Calculations Of Radical Additions Reactions Of N-Vinylpyrrolidone Monomer In Solvent
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