| Hanqing Wu
| EPR Spectra Simulation of Anisotropic Spin 1/2 System
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| # 01 | Poster
Rcvd 27/03/96
| Send Comment See Discussion
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| Hanqing Wu
| EPR Spectra Simulation of Spin 3/2, 5/2, 7/2, 9/2 Systems
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| # 02 | Poster
Rcvd 27/03/96
| Send Comment See Discussion
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| U. Fleischer
| The Hydrogen Shielding Tensors in Benzenoid Compounds - A theoretical Study
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| # 03 | Poster
Rcvd 14/04/96
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| G. Balzer-Jollenbeck, H. Duddeck, U. Fleischer, F. Rohr
| (77)Se Shielding Tensors of Diphenyldiselenide -A Combined Experimental and Theoretical Study
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| # 04 | Poster
Rcvd 14/04/96
| Send Comment See Discussion
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| 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.
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| # 05 | Poster
Rcvd 27/03/96
| Send Comment See Discussion
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| 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.
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| # 06 | Poster
Rcvd 15/04/96
| Send Comment See Discussion
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| Chernobaev Al.ÊA. , Kumskov M.I.1, Mitushev D.ÊF.
| The Molecular Generation With The Help Of Evolutionary Programming and
Graph'S Metrics
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| # 07 | Poster
Rcvd 15/04/96
| Send Comment See Discussion
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| O. À. Yurchenko , M. I. Kumskov, D. G. Vorona
| Molecular Graph Metric Selection with the Help of a Genetic Algorithm.
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| # 08 | Poster
Rcvd 15/04/96
| Send Comment See Discussion
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| M. I. Kumskov
| Building The QSAR Models on the base Feature's Spaces Searching and Selection.
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| # 09 | Poster
Rcvd 15/04/96
| Send Comment See Discussion
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| G. R. De Maré , Yu. N. Panchenko and J. Vander Auwera
| Non-Planar Structure of a High Energy Rotamer of 1,3-Butadiene
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| # 10 | Poster
Rcvd 15/04/96
| Send Comment See Discussion
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| A. V. Abramenkov , Ch. W. Bock, G. R. De MarŽ, Yu. N. Panchenko
| Potential functions of internal rotation in nonrigid approximation
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| # 11 | Poster
Rcvd 15/04/96
| Send Comment See Discussion
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| Yu. N. Panchenko
| Methods Of Scaling Quantum Mechanical Molecular Force Fields
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| # 12 | Poster
Rcvd 15/04/96
| Send Comment See Discussion
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| A. H. Maulitz, Y. Apeloig,* R. Boese, B. Halton
| An ab initio Study of the Regioselectivity in the Cycloaddition of Methylenecycloproparenes
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| # 13 | Poster
Rcvd 25/04/96
| Send Comment See Discussion
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| Bernd Kallies, Rolf Mitzner
| Properties of Acyl Compounds in Aqueous Solution from DFT Calculations
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| # 14 | Poster
Rcvd 03/05/96
| Send Comment See Discussion
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| Elizabeth Yuriev, John D. Orbell and Peter J. Watkins
| Quantifying Steric Effects in Metal Complex-Nucleobase Systems.
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| # 15 | Poster
Rcvd 02/05/96
| Send Comment See Discussion
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| F. Muguet, Y. Gauduel
| MCSCF-RF-RPA study of the electronic excitation spectrum of the hydrated hydronium radical
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| # 16 | Poster
Rcvd 02/05/96
| Send Comment See Discussion
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| 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+)
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| # 17 | Poster
Rcvd 12/05/96
| Send Comment See Discussion
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| 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.
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| # 18 | Poster
Rcvd 14/05/96
| Send Comment See Discussion
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| L. González, O. Mó and M. Yáñez
| High Level ab initio Calculations on the Conformers of C2S2H2.
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| # 19 | Poster
Rcvd 14/05/96
| Send Comment See Discussion
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| M. Manuel, O. Mó and M. Yáñez
| Reactions of F+ and Cl+ with Water and Hydrogen Sulfide. Singlet and Triplet Potential Energy Surfaces.
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| # 20 | Poster
Rcvd 14/05/96
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| M. Alcamí, O. Mó and M. Yáñez
| Ring Strain and Intrinsic Basicities in Three-Membered-Rings
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| # 21 | Poster
Rcvd 15/05/96
| Send Comment See Discussion
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| 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.
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| # 22 | Poster
Rcvd 15/05/96
| Send Comment See Discussion
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| Jacek Rychlewski and Jacek Komasa
| Explicitly Correlated Gaussian Functions in Variational Calculations. Four electron atomic and molecular systems.
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| # 23 | Poster
Rcvd 15/05/96
| Send Comment See Discussion
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| Hanqing Wu
| QSAR Studies of Conformational Parameters for Alpha-helix/Beta-sheet, and Reverse Turn Residues and Residue Frequencies in Loops
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| # 24 | Poster
Rcvd 15/05/96
| Send Comment See Discussion
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| Róbert K. Szilágyi, Lajos Bencze and Gábor Szalai
| Theoretical Studies On Tungsten-Carbonyl-Halide Complexes
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| # 25 | Poster
Rcvd 15/05/96
| Send Comment See Discussion
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| Joerg Dettmann, Horst Boegel
| Graphical Interface for Quantum Chemistry
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| # 26 | Poster
Rcvd 15/05/96
| Send Comment See Discussion
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| H. Boegel*, U. Laube, S. Hansen
| The HSAB Concept Based on the Calculated Electronic Structure
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| # 27 | Poster
Rcvd 15/05/96
| Send Comment See Discussion
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| R. Batra, M. Spichty, B. Giese, K.N. Houk, G. Gescheidt
| Calculations of Hyperfine Coupling Constants of Organic Radicals: an Evaluation of Methods.
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| # 28 | Poster
Rcvd 15/05/96
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| Víctor Luaña, Aurora Costales, and A. Martín Pendás
| Topology of the Electron Density in Ionic Crystals.
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| # 29 | Poster
Rcvd 15/05/96
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| Domingo M. Vera, Jose S. Duca,Jr. and Adriana B. Pierini
| Intramolecular Electron Transfer in Radical Anions.
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| # 30 | Poster
Rcvd 15/05/96
| Send Comment See Discussion
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| Malisa S. Chiappero and Gustavo A. Arguello
| Theoretical approach to the interaction between Iodine and hydroxylated compounds in gas phase.
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| # 31 | Poster
Rcvd 15/05/96
| Send Comment See Discussion
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| Vladislav V. Kholodovich
| Usage Of Topological Indexes In The Study Of Biologically Active Peptides: Tuftsin And Its Analogues
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| # 32 | Poster
Rcvd 23/05/96
| Send Comment See Discussion
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| J. Grunenberg and R. Herges
| Theoretical Force Fields Of Large Molecules: Scaling Factors For Semiempirical Quadratic Force Constants.
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| # 33 | Poster
Rcvd 23/05/96
| Send Comment See Discussion
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| 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
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| # 34 | Poster
Rcvd 07/06/96
| Send Comment See Discussion
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| Elizabeth Yuriev*, John D. Orbell and Peter Watkins
| Quantifying Steric Effects in Metal Complex-Nucleobase Systems
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| # 35 | Poster
Rcvd 07/06/96
| Send Comment See Discussion
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| Michal Kuty, Jiri Damborsky and Jaroslav Koca
| Quantum Chemical Study of the First Reaction Step of the Dehalogenation Enzymatic Reaction
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| # 36 | Poster
Rcvd 08/06/96
| Send Comment See Discussion
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| Zdenek Kriz, Jaroslav Koca, Per H. J. Carlsen
| A Detailed Description of Conformational Space of Native Enkephalines and their Cyclic Analogues
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| # 37 | Poster
Rcvd 08/06/96
| Send Comment See Discussion
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| Shahar Keinan and David Avnir
| Continous Symmetry Measures as a Tool in Drug Design
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| # 38 | Poster
Rcvd 20/06/96
| Send Comment See Discussion
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| Sylvain Comiti and Henry S. Rzepa
| Semi-Empirical modeling of a Diels-Alder addition catalysed by a cyclic porphyrin trimer
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| # 39 | Poster
Rcvd 22/06/96
| Send Comment See Discussion
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| I. S. Ignatyev and T. Sundius
| The Mechanism of Isomerization of the Dimethylsilylenium Cation
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| # 40 | Poster
Rcvd 27/06/96
| Send Comment See Discussion
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| 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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| # 41 | Poster
Rcvd 27/06/96
| Send Comment See Discussion
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