WATOC96: Electronic Poster Titles
- Hanqing Wu, EPR Spectra Simulation of Anisotropic Spin 1/2 System
- Hanqing Wu, EPR Spectra Simulation of Spin 3/2, 5/2, 7/2, 9/2 Systems
- U. Fleischer, The Hydrogen Shielding Tensors in Benzenoid Compounds - A theoretical Study
- G. Balzer-Jollenbeck, H. Duddeck, U. Fleischer, F. Rohr, (77)Se Shielding Tensors of Diphenyldiselenide -A Combined Experimental and Theoretical Study
- 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.
- 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.
- Chernobaev Al.ÊA. , Kumskov M.I.1, Mitushev D.ÊF., The Molecular Generation With The Help Of Evolutionary Programming and Graph'S Metrics
- O. À. Yurchenko , M. I. Kumskov, D. G. Vorona, Molecular Graph Metric Selection with the Help of a Genetic Algorithm.
- M. I. Kumskov, Building The QSAR Models on the base Feature's Spaces Searching and Selection.
- G. R. De Maré , Yu. N. Panchenko and J. Vander Auwera, Non-Planar Structure of a High Energy Rotamer of 1,3-Butadiene
- A. V. Abramenkov, Ch. W. Bock, G. R. De MarŽ, Yu. N. Panchenko, Potential functions of internal rotation in nonrigid approximation
- Yu. N. Panchenko,Methods Of Scaling Quantum Mechanical Molecular Force Fields
- A. H. Maulitz, Y. Apeloig,* R. Boese, B. Halton, An ab initio Study of the Regioselectivity in the Cycloaddition of Methylenecycloproparenes
- Bernd Kallies, Rolf Mitzner, Properties of Acyl Compounds in Aqueous Solution from DFT Calculations
- Elizabeth Yuriev, John D. Orbell and Peter J. Watkins, Quantifying Steric Effects in Metal Complex-Nucleobase Systems.
- F. Muguet, Y. Gauduel, MCSCF-RF-RPA study of the electronic excitation spectrum of the hydrated hydronium radical
- 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+)
- 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.
- L. González, O. Mó and M. Yáñez, High Level ab initio Calculations on the Conformers of C2S2H2.
- M. Manuel, O. Mó and M. Yáñez, Reactions of F+ and Cl+ with Water and Hydrogen Sulfide. Singlet and Triplet Potential Energy Surfaces.
- M. Alcamí, O. Mó and M. Yáñez, Ring Strain and Intrinsic Basicities in Three-Membered-Rings
- 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.
- Jacek Rychlewski and Jacek Komasa, Explicitly Correlated Gaussian Functions in Variational Calculations. Four electron atomic and molecular systems.
- Hanqing Wu, QSAR Studies of Conformational Parameters for Alpha-helix/Beta-sheet, and Reverse Turn Residues and Residue Frequencies in Loops
- Róbert K. Szilágyi, Lajos Bencze and Gábor Szalai, Theoretical Studies On Tungsten-Carbonyl-Halide Complexes
- Joerg Dettmann, Horst Boegel, Graphical Interface for Quantum Chemistry
- H. Boegel*, U. Laube, S. Hansen, The HSAB Concept Based on the Calculated Electronic Structure
- R. Batra, M. Spichty, B. Giese, K.N. Houk, G. Gescheidt, Calculations of Hyperfine Coupling Constants of Organic Radicals: an Evaluation of Methods.
- Víctor Luaña, Aurora Costales, and A. Martín Pendás, Topology of the Electron Density in Ionic Crystals.
- Domingo M. Vera, Jose S. Duca,Jr. and Adriana B. Pierini, Intramolecular Electron Transfer in Radical Anions.
- Malisa S. Chiappero and Gustavo A. Arguello, Theoretical approach to the interaction between Iodine and hydroxylated compounds in gas phase.
- Vladislav V. Kholodovich, Usage Of Topological Indexes In The Study Of Biologically Active Peptides: Tuftsin And Its Analogues
- J. Grunenberg and R. Herges, Theoretical Force Fields Of Large Molecules: Scaling Factors For Semiempirical Quadratic Force Constants.
- 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
- Elizabeth Yuriev*, John D. Orbell and Peter Watkins, Quantifying Steric Effects in Metal Complex-Nucleobase Systems
- Michal Kuty, Jiri Damborsky and Jaroslav Koca, Quantum Chemical Study of the First Reaction Step of the Dehalogenation Enzymatic Reaction
- Zdenek Kriz, Jaroslav Koca, Per H. J. Carlsen, A Detailed Description of Conformational Space of Native Enkephalines and their Cyclic Analogues
- Shahar Keinan and David Avnir, Continous Symmetry Measures as a Tool in Drug Design
- Sylvain Comiti and Henry S. Rzepa, Semi-Empirical modeling of a Diels-Alder addition catalysed by a cyclic porphyrin trimer
- I. S. Ignatyev and T. Sundius, The Mechanism of Isomerization of the Dimethylsilylenium Cation
- 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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© WATOC96. April, 1996.