-Electrons as a Proton Acceptor in the Crystal Structure of Acetylene (English)
- New search for: Grabowski, S. J.
- New search for: Federation of European Chemical Societies
- New search for: Grabowski, S. J.
- New search for: Bernardi, F.
- New search for: Rivail, J.-L.
- New search for: Federation of European Chemical Societies
In:
ECCC I
330
;
401
;
1995
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ISBN:
-
ISSN:
- Conference paper / Print
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Title:-Electrons as a Proton Acceptor in the Crystal Structure of Acetylene
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Contributors:
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Conference:1st European conference on computational chemistry, ECCC I ; 1994 ; Nancy; France
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Published in:ECCC I , 330 ; 401AIP CONFERENCE PROCEEDINGS , 330 ; 401
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Publisher:
- New search for: AIP Press
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Publication date:1995-01-01
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Size:401 pages
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ISBN:
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ISSN:
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Type of media:Conference paper
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Type of material:Print
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Language:English
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Keywords:
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Source:
© Metadata Copyright the British Library Board and other contributors. All rights reserved.
Table of contents conference proceedings
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 3
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Implementation of Analytic Derivative Density Functional Theory Codes on Scalar and Parallel ArchitecturesTozer, D. J. / Mura, M. E. / Amos, R. D. / Handy, N. C. / Federation of European Chemical Societies et al. | 1995
- 25
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Continuum Computational Methods to Study Chemical Problems in SolutionTomasi, J. / Federation of European Chemical Societies et al. | 1995
- 44
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Solvent: A Computer Program for Generalized Self-Consistent Reaction Field CalculationsJansen, G. / Angyan, J. G. / Colonna, F. / Federation of European Chemical Societies et al. | 1995
- 52
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Coupled Hartree-Fock Electric Polarizabilities of Second-Row FluoridesLazzeretti, P. / Malagoli, M. / Zanasi, R. / Federation of European Chemical Societies et al. | 1995
- 59
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Analytic Second Derivatives of the Total Energy for Electrostatically Solvated MoleculesAssfeld, X. / Rinaldi, D. / Federation of European Chemical Societies et al. | 1995
- 67
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Distributed Polarizabilities Using the Topological Theory of Atoms in MoleculesAngyan, J. G. / Jansen, G. / Loos, M. / Haettig, C. / Federation of European Chemical Societies et al. | 1995
- 68
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Covalent Bond Orders and Atomic Valence Indices Using the Topological Theory of Atoms in MoleculesAngyan, J. G. / Loos, M. / Mayer, I. / Federation of European Chemical Societies et al. | 1995
- 69
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Computation of Molecular Electronic Polarizabilities by a Variational Method at the CISD LevelCartier, A. / Martins Costa, M. T. C. / Rinaldi, D. / Federation of European Chemical Societies et al. | 1995
- 70
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A Method for Evaluation of the Three-Center Two-Electron Integrals Over Slater Type FunctionsFares, M. / Bouferguene, A. / Rinaldi, D. / Federation of European Chemical Societies et al. | 1995
- 71
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Variational Transition State Theory for Unimolecular and Recombination ReactionsForst, W. / Federation of European Chemical Societies et al. | 1995
- 72
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Towards a Systematic Determination of Transition StructuresJensen, F. / Federation of European Chemical Societies et al. | 1995
- 73
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Second-Order Moeller-Plesset and Epstein-Nesbet Corrections to the Molecular Charge Density: Distributed Computing on a Cluster of Heterogeneous Workstations with the PVM SystemBendrider, M. / Leclercq, J.-M. / Federation of European Chemical Societies et al. | 1995
- 74
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Ab Initio Study of the Dipole Polarizability and the First Hyperpolarizability of HeterocyclicsSoscun, H. J. M. / Hinchliffe, A. / Federation of European Chemical Societies et al. | 1995
- 75
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Cellular Automata in Computational Quantum ChemistrySukumar, N. / Federation of European Chemical Societies et al. | 1995
- 76
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Solvent Effects on Diels-Alder Reactions: Ab Initio Versus Density Functional TheoryAssfeld, X. / Ruiz-Lopez, M. F. / Salvatella, L. / Garcia, J. L. / Federation of European Chemical Societies et al. | 1995
- 77
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Modeling Surface Reactivity of Covalent SolidsGorb, L. / Thery, V. / Rivail, J. L. / Federation of European Chemical Societies et al. | 1995
- 78
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Development of a Computer Program for the Determination of Force Field Parameters Derived from Ab Initio PESCosentino, U. / Moro, G. / Pitea, D. / Procopio, M. / Federation of European Chemical Societies et al. | 1995
- 79
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Study of the SN~2 Reaction in Solution by Mixed Quantum Chemical/Molecular Mechanics SimulationsMartins Costa, M. T. C. / Millot, C. / Federation of European Chemical Societies et al. | 1995
- 80
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A New Algorithm to Compute the Solvent-Excluding Surface. Looking for Protein ChannelsTunon, I. / Silla, E. / Pascual-Ahuir, J. L. / Federation of European Chemical Societies et al. | 1995
- 81
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Accurate Prediction of Enthalpies of Formation by Least Computational EffortCsonka, G. I. / Federation of European Chemical Societies et al. | 1995
- 82
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The Use of Natural Coordinates for Improving the Convergence of Ab Initio Geometry OptimizationsFogarasi, G. / Federation of European Chemical Societies et al. | 1995
- 83
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A CASSCF/MRCI Study of the Electronic Spectrum of Transition Metal Compounds with Low-Lying Metal to Ligand Charge Transfer StatesDaniel, C. / Matsubara, T. / Storr, G. / Federation of European Chemical Societies et al. | 1995
- 87
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Applications of Computational Chemistry to the Modeling of Organic Reactivity in Ground and Excited StatesRobb, M. A. / Bernardi, F. / Olivucci, M. / Federation of European Chemical Societies et al. | 1995
- 97
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Transition State Structures in SolutionBertran, J. / Lluch, J. M. / Gonzalez-Lafont, A. / Dillet, V. / Federation of European Chemical Societies et al. | 1995
- 107
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Antiaromaticity: Evidence from Magnetic CriteriaJiao, H. / Schleyer, P. V. R. / Federation of European Chemical Societies et al. | 1995
- 129
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Dynamics and Structure of Molten CsAuCosta Cabral, B. J. / Silva Fernandes, F. M. S. / Federation of European Chemical Societies et al. | 1995
- 134
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Potential Energy Surfaces for the Hydrolysis of a Model for Adenosine Monophosphate (AMP)Barnes, J. A. / Williams, I. H. / Federation of European Chemical Societies et al. | 1995
- 140
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A Theoretical Mechanistic Investigation of Asymmetric Aziridination by N-Aryl-O-AcylhydroxylaminesChaves, H. T. / Lobo, A. M. / Prabhakar, S. / Rzepa, H. S. / Federation of European Chemical Societies et al. | 1995
- 145
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Combined Quantum Chemical and MM-Approach to the Endo/Exo-Selectivity of Diels-Alder Reactions in Polar MediaSchlachter, I. / Mattay, J. / Suer, J. / Hoeweler, U. / Federation of European Chemical Societies et al. | 1995
- 151
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Study of Some Hydrogen Bonded Complexes in Polar Media Using Density Functional Theory and SCRF CalculationsJeanvoine, Y. / Bohr, F. / Ruiz-Lopez, M. F. / Federation of European Chemical Societies et al. | 1995
- 157
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The AM1 Hypersurface of Peptides: Ramachandran Maps of Unusual Amino AcidsSauer, W. / Feigel, M. / Federation of European Chemical Societies et al. | 1995
- 163
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Localized Supermolecular Model for the Calculation of Intermolecular Interaction EnergyKozmutza, C. / Kapuy, E. / Evleth, E. M. / Federation of European Chemical Societies et al. | 1995
- 170
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BAC-MP4 and Gaussian-2 Calculations of the Barrier Height of Three Channels of the Reaction of Methanol with H AtomsLendvay, G. / Berces, T. / Federation of European Chemical Societies et al. | 1995
- 176
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Quantum-Chemical Simulations of Point Defects in -Al~2O~3Stashans, A. / Calais, J.-L. / Kotomin, E. / Federation of European Chemical Societies et al. | 1995
- 183
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An Ab Initio MIA Study of TIBO Derivatives R79882 and R82913Peeters, A. / Van Alsenoy, C. / Federation of European Chemical Societies et al. | 1995
- 189
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Quantum Chemical Simulation of the Cytochrome P 450 Catalyzed Oxidation and Toxicity of Benzene DerivativesD'yachkov, P. N. / Federation of European Chemical Societies et al. | 1995
- 190
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Possible Intermediates in the Reaction of Organic Amide Ions Oxidation by Molecular Oxygen: Quantum-Chemical ModelingShashin, S. S. / Rykova, E. A. / Federation of European Chemical Societies et al. | 1995
- 191
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Study of Isomerism in Beryllohydride Complex OBe~4H~6 by MNDO and Ab Initio CalculationsRykova, E. A. / Klimenko, N. M. / Federation of European Chemical Societies et al. | 1995
- 192
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Analysis of the Role of Different Environmental Effects in Enzymatic Catalysis. A Hybrid Quantum Chemical and Molecular Mechanical Study of Acetylcholinesterase ActivityVasilyev, V. V. / Bliznyuk, A. A. / Federation of European Chemical Societies et al. | 1995
- 193
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About the Formation of He^- IonsBacchus-Montabonel, M. C. / Federation of European Chemical Societies et al. | 1995
- 195
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Chemisorption of Polar Molecules on Model Sites of Aluminosilicates: Are Hardness and Electronegativity Differences Relevant Concepts?Berhouet, S. / Toulhoat, H. / Federation of European Chemical Societies et al. | 1995
- 196
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Theoretical Electronic and Vibrational Study of COFCl:Cl~2, COF~2:Cl~2 and COCl~2:Cl~2 Van-der-Waals ComplexesBouteiller, Y. / Abdelaoui, O. / Schriver, A. / Schriver-Mazzuoli, L. / Federation of European Chemical Societies et al. | 1995
- 197
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DFT Investigations of Structural and Energetical Features of [H~2O~2]^n (n=-1,0,1) Potential Energy SurfacesRazafinjanahary, H. / Rogemond, F. / Lembarki, A. / Chermette, H. / Federation of European Chemical Societies et al. | 1995
- 198
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Ab Initio Molecular Orbital Study of the Hydrogen Peroxide-Hydrogen Halides Complexes (HOOHXH) (X=F,Cl)Dobado, J. A. / Molina, J. M. / Federation of European Chemical Societies et al. | 1995
- 199
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Stability of Cd~xSn~1~-~xTe in Rocksalt Structure: A Study of Zero-Flux-Surfaces and Bonding CharacterGrosch, G. H. / Freytag, B. / Range, K.-J. / Roessler, U. / Federation of European Chemical Societies et al. | 1995
- 200
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Thermodynamics of the Early Stages in Homogeneous Ziegler-Natta Polymerization: Ab-Initio Calculations on Model Systems TiCl~2R^+ and ZrCl~2R^+Fusco, R. / Longo, L. / Federation of European Chemical Societies et al. | 1995
- 201
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What is Hidden Behind the Periodic Table? Unsuspected Substituent EffectsHerreros, M. / Burk, P. / Notario, R. / Abboud, J.-L. M. / Federation of European Chemical Societies et al. | 1995
- 202
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Silylene the Most Stable Form of Silicone in Aromatic CompoundsNyulaszi, L. / Karpati, T. / Veszpremi, T. / Federation of European Chemical Societies et al. | 1995
- 203
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Quantum Chemical Design of New Hydrogen-Bond Forming Heterocyclic Molecules Suitable for the Synthesis of Sequence-Specific DNA TriplexNyerges, L. / Puskas, L. / Tasi, G. / Penke, B. / Federation of European Chemical Societies et al. | 1995
- 204
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Molecular Structure and Potential Energy Surfaces of -Phenylcinnamic Acid Isomers Obtained By Molecular Mechanics, Semiempirical and Ab Initio MethodsPalinko, I. / Tasi, G. / Bogar, F. / Toeroek, B. / Federation of European Chemical Societies et al. | 1995
- 205
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Fragmentation Patterns of -Phenylcinnamic Acid Derivatives Upon Electron Impact Ionization; A Computational ApproachPalinko, I. / Tasi, G. / Toeroek, B. / Federation of European Chemical Societies et al. | 1995
- 206
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Modeling the Molecular Interactions with Electro-Magnetic Field on the Base of Accounting the Basis Set Dependence on PerturbationRossikhin, V. V. / Kuz'menko, V. V. / Voronkov, E. O. / Zaslavskaya, L. I. / Federation of European Chemical Societies et al. | 1995
- 207
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Modeling the Racemization of HelicenesBorkent, J. H. / Federation of European Chemical Societies et al. | 1995
- 208
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Structural Consequences of Through-Bond Interaction in Electron Donor-Acceptor Systems. Interplay of Computation and ExperimentBrouwer, A. M. / Federation of European Chemical Societies et al. | 1995
- 209
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Molecular Mechanical (MM2) and Semi Empirical (PM3) Comparative Study of Some Heterocyclic Compounds of Biological InterestRobinet, G. / Rameau, J.-P. / Devillers, J. / Federation of European Chemical Societies et al. | 1995
- 210
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Molecular Orbital Calculations and Electroreduction Selectivity of 1,3-Thiazines and ThiazinonesImberty, A. / Pradere, J.-P. / Jubault, M. / Tallec, A. / Federation of European Chemical Societies et al. | 1995
- 211
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A Superior Conformational Search Algorithm-CICADA. Comparative Application to CarbohydratesEngelsen, S. B. / Imberty, A. / Perez, S. / Koca, J. / Federation of European Chemical Societies et al. | 1995
- 212
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Investigations on the Stereochemistry of HypericinEtzlstorfer, C. / Falk, H. / Mueller, N. / Schmitzberger, W. / Federation of European Chemical Societies et al. | 1995
- 213
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Ab-Initio SCF Investigation of omega-Hydroxy AcidsFlock, M. / Ramek, M. / Federation of European Chemical Societies et al. | 1995
- 214
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Alkaline Hydrolysis of -Lactam AntibioticsFrau, J. / Donoso, J. / Mu�oz, F. / Garcia Blanco, F. / Federation of European Chemical Societies et al. | 1995
- 215
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Splitting Energies on ^* Anion States of 1,4-Cyclohexadiene Via Exponent Stabilization MethodJuang, C.-Y. / Jeng, S.-Y. / Federation of European Chemical Societies et al. | 1995
- 216
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PM3 Calculations of Lithiated Sulfur Compounds: Comparison with Ab Initio or X-Ray Results-An Application of the New Lithium ParametersKoch, R. / Anders, E. / Federation of European Chemical Societies et al. | 1995
- 217
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The PlanarityKomaromi, I. / Tronchet, J. M. J. / Federation of European Chemical Societies et al. | 1995
- 218
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Ab Initio Model Assembly Study of the Catalytic Mechanism of Triosephosphate Isomerase (TIM)Peraekylae, M. / Pakkanen, T. A. / Federation of European Chemical Societies et al. | 1995
- 219
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Structural Study of Three N-Phenyl-N'-Pyridylureas Using AM1 Semi-Empirical Method and MM2 Molecular Mechanics in Correlation with Spectroscopic TechniquesHocquet, A. / Fournier, J. / Lefour, J. M. / Federation of European Chemical Societies et al. | 1995
- 220
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Ab Initio Studies of Molecules with N-C-C=O Units. Monomethylated Derivatives of 2-AminoethanalCarballeira, L. / Perez-Juste, I. / Federation of European Chemical Societies et al. | 1995
- 221
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Finite-Temperature Characterization of Organometallic Systems from First-Principles Molecular Dynamics SimulationsMargl, P. / Schwarz, K. / Bloechl, P. E. / Federation of European Chemical Societies et al. | 1995
- 222
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A Semi-Empirical Theoretical Study of the [2+2] Cycloaddition Between Ketene and FormaldehydeRajzmann, M. / Pommier, A. / Pons, J.-M. / Thomas, P. / Federation of European Chemical Societies et al. | 1995
- 223
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Comparison of Quantum Mechanical and Semi-Classical Methods for the Determination of Transport Cross Sections and Collision IntegralsLevin, E. / Schwenke, D. W. / Stallcop, J. R. / Partridge, H. / Federation of European Chemical Societies et al. | 1995
- 224
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Molecular Mechanics Force Fields from Ab Initio CalculationsSundius, T. / Palmoe, K. / Pietilae, L.-O. / Krimm, S. / Federation of European Chemical Societies et al. | 1995
- 225
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Theoretical Study of the Geometrical and Vibrational Properties of Aniline by Different Semi-Empirical and Ab Initio Methods: The Ground State, the T~1 Triplet State and the D^+ Radical CationCastella-Ventura, M. / Kassab, E. / Federation of European Chemical Societies et al. | 1995
- 226
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Theoretical Study of Intramolecular Proton Transfer in 8-HydroxyquinolinePetit, S. / Cocquerel, G. / Langlet, J. / Kassab, E. / Federation of European Chemical Societies et al. | 1995
- 227
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Vibrational Frequency Shifts of H~2, N~2 and O~2 Adsorbed in NaA ZeoliteKoubi, L. / Blain, M. / Cohen de Lara, E. / Leclercq, J.-M. / Federation of European Chemical Societies et al. | 1995
- 228
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NMR and Theoretical Studies on Selected Phosphines and Phosphine OxidesWawer, A. / Wawer, I. / Kupka, T. / Lodowski, P. / Federation of European Chemical Societies et al. | 1995
- 229
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PM3 Studies on Weakly Bound SystemsKupka, T. / Federation of European Chemical Societies et al. | 1995
- 230
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Semi Empirical PM3 and Spectroscopic Studies on -LactamsKupka, T. / Lodowski, P. / Jaworska, M. / Dziegielewski, J. O. / Federation of European Chemical Societies et al. | 1995
- 231
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The Aromaticity in Three Membered Boron SpeciesKorkin, A. A. / McKee, M. L. / Schleyer, P. V. R. / Federation of European Chemical Societies et al. | 1995
- 232
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Theoretical Study of Polysila Analogs of Conjugated and Aromatic HydrocarbonsKorkin, A. A. / Schleyer, P. V. R. / Federation of European Chemical Societies et al. | 1995
- 233
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Structures, Energies and Vibrational Spectra of Oligopyrroles. Models of the Chromophore of PhytochromeKorkin, A. / Smit, K. / Matysik, J. / Mark, F. / Federation of European Chemical Societies et al. | 1995
- 234
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Theoretical Study of the Internal Rotation in Neutral and Protonated Glyoxal: from Gas Phase to Aqueous SolutionCoiti�o, E. L. / Tomasi, J. / Federation of European Chemical Societies et al. | 1995
- 235
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Ab Initio Study of the Structure of Radical Cations Derived from H-Bonded Complexes: A Comparison Between [H~2CO.H~2O]^+ and [H~2CO.HF]^+Pereira, A. / Coiti�o, E. L. / Ventura, O. / Federation of European Chemical Societies et al. | 1995
- 236
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Reaction of 2-Bromo 2-Alkenoic Carbonyl Compounds with Amidines: Experimental and Theoretical (PM3) Studies of the Heterocyclization Mechanism into Dihydroimidazole and 4-(3H)-PyrimidinoneFriant, P. / Rivail, J.-L. / Marsura, A. / Federation of European Chemical Societies et al. | 1995
- 237
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Assisted Mechanism in Peptide Hydrolysis Catalyzed by Thermolysine: A DFT StudyAntonczak, S. / Ruiz-Lopez, M. F. / Rivail, J.-L. / Federation of European Chemical Societies et al. | 1995
- 238
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The Structures and Conformations of Lithium-Aza-Enolates of Peptides: What Do Semi Empirical and Ab Initio Calculations Predict?Sauer, W. / Martinek, G. / Feigel, M. / Federation of European Chemical Societies et al. | 1995
- 239
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Quantum Chemical Analysis of Retinal Schiff Base Hydration in BacteriorhodopsinSmith, J. C. / Nina, M. / Roux, B. / Federation of European Chemical Societies et al. | 1995
- 240
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Structure of Disiloxane: Semi Empirical and Post-Hartree-Fock StudyCsonka, G. I. / Erdoesy, M. / Reffy, J. / Federation of European Chemical Societies et al. | 1995
- 241
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Ab Initio Prediction of Gas Phase Molecular Structure of 1-ChlorsilatraneCsonka, G. I. / Hencsei, P. / Federation of European Chemical Societies et al. | 1995
- 242
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Estimation and Prediction of the Retention Indices Using Quantum-Chemical Calculations: Alkanes and Aza CompoundsKoertvelyesi, T. / Goergenyi, M. / Seres, L. / Federation of European Chemical Societies et al. | 1995
- 243
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Theoretical Studies on the 1,n (n=2,3,4,5) Intramolecular Radical H-Atom ShiftsKoertvelyesi, T. / Seres, L. / Federation of European Chemical Societies et al. | 1995
- 244
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An Ab Initio Study of H Abstraction in Simple Alkanes by the OH RadicalSekusak, S. / Sabljic, A. / Federation of European Chemical Societies et al. | 1995
- 245
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Structure and Superacidity of Neutral Bronsted AcidsBurk, P. / Moelder, U. / Koppel, I. A. / Federation of European Chemical Societies et al. | 1995
- 246
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The Sulphur Molecule S~8 Fragmentation and Chemical ReactivityPipiraite, P. / Federation of European Chemical Societies et al. | 1995
- 247
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Conformational Effects in Acetyl MethoxyphenolsSadzius, R. / Sulskus, J. / Rakauskas, R. J. / Federation of European Chemical Societies et al. | 1995
- 248
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Modelization and Optimization of Organic Pesticides Chromatographic Partition by a Design of Experiments MethodologyRouberty, F. / Fournier, J. / Federation of European Chemical Societies et al. | 1995
- 249
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Ab Initio Studies of Crystal Field Effects. IX. Structure of -Glycine and -Glycine using a 15-Molecule ClusterVan Alsenoy, C. / Peeters, A. / Federation of European Chemical Societies et al. | 1995
- 250
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Isomerism Effects in Ge~pC^+~n Microclusters (p=1,2; nLeleyter, M. / Pascoli, G. / Leclercq, J. / Federation of European Chemical Societies et al. | 1995
- 258
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Biomolecular Modeling: Overview of Types of Methods to Search and Sample Conformational SpaceVan Gunsteren, W. F. / Huber, T. / Torda, A. E. / Federation of European Chemical Societies et al. | 1995
- 269
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Molecular Mechanics: A Survey of Recent Developments of Potential Energy Functions for Use in Molecular Statics and DynamicsRasmussen, K. / Federation of European Chemical Societies et al. | 1995
- 287
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Alternative Approaches to Potential of Mean Force Calculations: Free Energy Perturbation Versus Thermodynamic Integration. The Case Study of Hydrophobic InteractionsChipot, C. / Maigret, B. / Pearlman, D. A. / Federation of European Chemical Societies et al. | 1995
- 295
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Molecular Modeling: An Analytical Tool with a Predictive Character for Investigating Reactivity in Molten Salt MediaPicard, G. S. / Bouyer, F. C. / Federation of European Chemical Societies et al. | 1995
- 305
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Vapor-Liquid Equilibrium of Methyl ChlorideMartins Freitas, F. F. / Silva Fernandes, F. M. / Federation of European Chemical Societies et al. | 1995
- 309
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Dynamics of Liquid CH~3IMartin Freitas, F. F. / Costal Cabral, B. J. / Silva Fernandes, F. M. S. / Federation of European Chemical Societies et al. | 1995
- 313
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Phase Transitions in Ionic ClustersSilva Fernandes, F. M. S. / Neves, L. A. T. P. / Federation of European Chemical Societies et al. | 1995
- 319
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Conformational Analysis of GM1 Oligosaccharide in Water SolutionBernardi, A. / Raimondi, L. / Federation of European Chemical Societies et al. | 1995
- 325
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MD Studies on the Picrate Anion in Water and in a Non-Aqueous Solvent: Solvation, Interactions with Li^+, K^+, Cs^+ and the 18-Crown-6 K^+ ComplexWipff, G. / Troxler, L. / Federation of European Chemical Societies et al. | 1995
- 337
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Atomistic Modeling of Amorphous Polystyrene: Prediction of Mechanical PropertiesRaaska, T. / Niemelae, S. / Sundholm, F. / Federation of European Chemical Societies et al. | 1995
- 343
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Atomic Properties Derived from the Bond Polarization TheorySternberg, U. / Koch, F.-T. / Moellhoff, M. / Federation of European Chemical Societies et al. | 1995
- 349
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Molecular Dynamics Simulations of Ammonia Adsorbed on Titanium Dioxide (Rutile) SurfacesPaschek, D. / Geiger, A. / Federation of European Chemical Societies et al. | 1995
- 356
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Dynamics of Proteins: Simulations Versus Scattering and Spectroscopy ExperimentsRittger, E. / Kneller, G. R. / Micu, A. / Souaille, M. / Federation of European Chemical Societies et al. | 1995
- 362
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Dynamics of Pure and Sodium-Doped PolyacetyleneDianoux, A. J. / Kneller, G. R. / Sauvajol, J. L. / Smith, J. C. / Federation of European Chemical Societies et al. | 1995
- 367
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Rational Design of Class I MHC LigandsRognan, D. / Scapozza, L. / Folkers, G. / Daser, A. / Federation of European Chemical Societies et al. | 1995
- 373
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Empirical Atomic Charges: A 3D ApproachSello, G. / Federation of European Chemical Societies et al. | 1995
- 374
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Simulation of Fullerene Addends and Dopiballs Structure and Isomerism Using the Molecular Mechanics and Semi-Empirical Quantum Chemical CalculationsBreslavskaya, N. N. / D'yachkov, P. N. / Federation of European Chemical Societies et al. | 1995
- 375
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Force Field Approach to the Dynamic Behavior of Zirconocenedichlorides and TitanocenedichloridesKnickmeier, M. / Mohr, R. / Erker, G. / Hoeweler, U. / Federation of European Chemical Societies et al. | 1995
- 376
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A New Method for the Structural Modeling of Disordered Compounds. Application to Molten SaltsMouron, L. / Legendre, J.-J. / Picard, G. S. / Federation of European Chemical Societies et al. | 1995
- 377
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Geometrical Analysis of the Structure of Disordered Compounds. Application to Molten SaltsMouron, L. / Legendre, J.-J. / Picard, G. S. / Federation of European Chemical Societies et al. | 1995
- 378
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Pair Interaction Potentials and Molecular Dynamics Studies of Molten Sodium ChlorideRoullet, G. / Legendre, J.-J. / Picard, G. / Federation of European Chemical Societies et al. | 1995
- 379
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Structure and Activity of Macrocyclic Diarylheptanoids Isolated from Garuga SpeciesKeseru, G. M. / Nogradi, M. / Federation of European Chemical Societies et al. | 1995
- 380
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Sampling the Conformational Space of Oligosaccharides Within the Framework of MacromodelBernardi, A. / Raimondi, L. / Zanferrari, D. / Federation of European Chemical Societies et al. | 1995
- 381
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Origins of Stereoselectivity in the Addition of Allyl- and Crotylboronates to Aldehydes: The Development and Application of a Force Field Model of the Transition StateBernardi, A. / Fioravanzo, E. / Gennari, C. / Vulpetti, A. / Federation of European Chemical Societies et al. | 1995
- 382
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Conformational Analysis of Dolastatin 10 and Dolastatin 15 by Molecular Mechanics and Molecular DynamicsFantucci, P. / Marino, T. / Russo, N. / Villa, A. M. / Federation of European Chemical Societies et al. | 1995
- 383
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Molecular Dynamics of AcetylcholineMarino, T. / Russo, N. / Federation of European Chemical Societies et al. | 1995
- 384
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GenMol and the Modeling of Crystal Growth. Crystal Morphology Prediction in a Given Medium (Solvent and Impurity Effects)Pepe, G. / Federation of European Chemical Societies et al. | 1995
- 385
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Modeling of 1,3 Calix[4] Arenes Using GenMol Program Origin of the High Ionophoricity of the 1,3-Alternate ConformersPepe, G. / Siri, D. / Estienne, J. / Federation of European Chemical Societies et al. | 1995
- 386
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Application of Factorial Analysis for Simplification of MD Trajectories and for Characterization of ConformersCoquet, R. / Wipff, G. / Federation of European Chemical Societies et al. | 1995
- 387
-
Alkali Cation Complexes of Calix[4] Crowns: Conformation and Solvent Dependent Na^+/Cs^+ Binding Selectivity. A MD-FEP StudyLauterbach, M. / Wipff, G. / Federation of European Chemical Societies et al. | 1995
- 388
-
MD Simulations of Phospholipids in Water: Toward Aggregation and Formation of VesiclesPorquet, A. / Wipff, G. / Federation of European Chemical Societies et al. | 1995
- 389
-
The Miertus-Scrocco-Tomasi Solvation Model in Molecular Mechanics and Dynamics SimulationsVarnek, A. A. / Wipff, G. / Federation of European Chemical Societies et al. | 1995
- 390
-
Empirical Modeling of MFI Zeolite Synthesis in the Presence of Fluorides-Mastering the Characteristics that Control Usage PropertiesBouriez, J. Y. / Kolenda, F. / Lanteri, P. / Longeray, R. / Federation of European Chemical Societies et al. | 1995
- 391
-
Modeling of the Two-Dimensional Packing of Chiral Complexes in the Interlamellar Space of Smectite ClaysBreu, J. / Catlow, C. R. A. / Federation of European Chemical Societies et al. | 1995
- 392
-
Molecular Modeling of Lasalocid Anion-Metal Cations InteractionsMalfreyt, P. / Pascal, Y. / Juillard, J. / Federation of European Chemical Societies et al. | 1995
- 393
-
Extension of the Gromos Force Field for Carbohydrates, Resulting in Improvement of the Crystal Structure Determination of -D-GalactoseKouwijzer, M. L. C. E. / Van Eijck, B. P. / Kooijman, H. / Kroon, J. / Federation of European Chemical Societies et al. | 1995
- 394
-
Conformational Studies of Nucleoside Adducts from Aromatic AminesSantos, M. A. / Federation of European Chemical Societies et al. | 1995
- 395
-
Molecular Mechanics and the Jahn-Teller EffectZimmer, M. / Comba, P. / Federation of European Chemical Societies et al. | 1995
- 396
-
Molecular Modeling of the Regioselectivity of the Opening Reaction of Glycidic Acids by Aliphatic AminesGrosjean, F. / Huche, M. / Larcheveque, M. / Legendre, J. J. / Federation of European Chemical Societies et al. | 1995
- 397
-
Molecular Dynamics Simulation Study of Isotropic and Nematic PCH-5Kroemer, G. / Ludwig, R. / Geiger, A. / Federation of European Chemical Societies et al. | 1995
- 398
-
Calculation of Electrical Fields in Zeolites; Influence on Adsorbed MoleculesKassab, E. / Jessri, H. / Allavena, M. / Federation of European Chemical Societies et al. | 1995
- 400
-
The Diffusional Growth of the Binary Compound, Kinematic Model of the Reactive DiffusionHolly, K. / Bobula, E. / Danielewski, M. / Szyszkiewicz, K. / Federation of European Chemical Societies et al. | 1995
- 401
-
-Electrons as a Proton Acceptor in the Crystal Structure of AcetyleneGrabowski, S. J. / Federation of European Chemical Societies et al. | 1995
- 402
-
Correlation of Molecular Mechanics with NMR Spectroscopy: Molecular Geometry of Diquinolinyl SulfidesWyszomirski, M. / Federation of European Chemical Societies et al. | 1995
- 403
-
Azaproline: A Pseudo Aminoacid for Initiating or Destabilizing a TurnDidierjean, C. / Aubry, A. / Rinaldi, D. / Boussard, G. / Federation of European Chemical Societies et al. | 1995
- 406
-
Molecular Dynamics Simulation with Distributed PolarizabilitiesMillot, C. / Soetens, J. C. / Federation of European Chemical Societies et al. | 1995
- 407
-
A Modeling Study of MHC Class II/CD4 RecognitionViviani, W. / Maigret, B. / Federation of European Chemical Societies et al. | 1995
- 408
-
Behavior and Evolution of the First Twenty Eight Protonated Hydrates Clusters from Monte Carlo StudiesKelterbaum, R. / Kochanski, E. / Turki, N. / Rahmouni, A. / Federation of European Chemical Societies et al. | 1995
- 409
-
Combined Molecular Dynamics and Energy Minimization with DMSO-Water Mixtures as Solvent. Conformation of the Arg-Leu-Gly TripeptideDemetropoulos, I. / Tsibiris, A. / Tsikaris, V. / Sakarellos-Daitsiotis, M. / Federation of European Chemical Societies et al. | 1995
- 410
-
Molecular Dynamics Study of Short Peptide Sequences from BPTI Displaying Aromatic-Amide InteractionsWorth, G. / Wade, R. / Federation of European Chemical Societies et al. | 1995
- 411
-
Conformational Analysis of a Family of Potent Antithrombotic Peptides Using High Temperature Molecular DynamicsMeddeb, S. / Demaret, J.-P. / Ballini, J.-P. / Jolles, P. / Federation of European Chemical Societies et al. | 1995
- 412
-
A Molecular Dynamics Study on the Correlations Between the Sugar-Backbone Conformation and the Type of Base-Pairing in Pyr.Pur*Pur Triple HelicesOuali, M. / Letellier, R. / Taillandier, E. / Federation of European Chemical Societies et al. | 1995
- 413
-
Conformations of AChR MIR Decapeptide Analogues: 2D-NMR and Restrained Molecular Dynamics Study In Vacuo, DMSO and WaterOrlewski, P. / Tsikaris, V. / Theophanidis, N. / Sakarellos-Daitsiotis, M. / Federation of European Chemical Societies et al. | 1995
- 414
-
Molecular Modeling of Monolayer of Biological MembranesIncani, O. / Fanciullo, M. / Morgante, E. / De Rosa, M. / Federation of European Chemical Societies et al. | 1995
- 416
-
Molecular Dynamics Simulation of Lipid Bilayers: Comparative Analysis of Force Fields for the Fluid PhaseCruz, V. L. / Acu�a, A. U. / Federation of European Chemical Societies et al. | 1995
- 417
-
Solvent Interactions with Ring Systems in ProteinsFlanagan, K. / Federation of European Chemical Societies et al. | 1995
- 418
-
Molecular Modeling of Open-Chain and Cyclic Oxathia Compounds and Relations to Liquid-Liquid Extraction ResultsHeitzsch, O. / Stephan, H. / Gloe, K. / Federation of European Chemical Societies et al. | 1995
- 419
-
Study of the Hydration of Like-Charged Ion PairsMagalhaes, A. L. / Maigret, B. / Gomes, J. A. N. F. / Federation of European Chemical Societies et al. | 1995
- 420
-
Quasiclassical Trajectory Study of Li+Cs~2 Exchange ReactionMorais, V. M. F. / Varandas, A. J. C. / Federation of European Chemical Societies et al. | 1995
- 421
-
Development and Parametrization of a Continuum Solvent Model Based on the Boundary Element MethodHorvath, D. / Van Belle, D. / Wodak, S. J. / Federation of European Chemical Societies et al. | 1995
- 422
-
Conformational Analysis of Short Oligonucleotides by MC Simulations, NMR, CD and Raman SpectroscopiesLebrun, A. / Bouchemal, N. / Ghomi, M. / Herve du Penhoat, C. / Federation of European Chemical Societies et al. | 1995
- 423
-
Modeling Conformational Properties of Maltose in Gas Phase and SolventKozar, T. / Von Der Lieth, C. W. / Federation of European Chemical Societies et al. | 1995
- 427
-
Computer Graphics as a Tool for the Visualization and Interactive Manipulation of Molecular ScenariosBrickmann, J. / Teschner, M. / Federation of European Chemical Societies et al. | 1995
- 447
-
Computational Aspects of Protein Crystallography: Entropy, Likelihood, Error-Correcting Codes, and Statistical StereochemistryBricogne, G. / Federation of European Chemical Societies et al. | 1995
- 459
-
Neural Networks in ChemistryZupan, J. / Federation of European Chemical Societies et al. | 1995
- 471
-
Electrostatics in Molecular PhenomenaNaray-Szabo, G. / Federation of European Chemical Societies et al. | 1995
- 486
-
Structural Design. Inverse Problems for Topological Indices in QSAR/QSPR StudiesSkvortsova, M. I. / Baskin, I. I. / Palyulin, V. A. / Slovokhotova, O. L. / Federation of European Chemical Societies et al. | 1995
- 501
-
Distributed Computing for Quantum Reactive Scattering CalculationsLagana, A. / Gervasi, O. / Baraglia, R. / Laforenza, D. / Federation of European Chemical Societies et al. | 1995
- 514
-
Data Flow Processing for Computational Chemistry ProblemsIhlenfeldt, W.-D. / Takahashi, Y. / Abe, H. / Federation of European Chemical Societies et al. | 1995
- 520
-
Computational Algorithm Management in a Global Networked ContextIhlenfeldt, W.-D. / Takahashi, Y. / Abe, H. / Federation of European Chemical Societies et al. | 1995
- 526
-
Synthesis Planning in the 90's: The WODCA SystemFick, R. / Gasteiger, J. / Ihlenfeldt, W.-D. / Federation of European Chemical Societies et al. | 1995
- 532
-
Determination of Maximum Common 3D Substructures Using a Genetic AlgorithmWagener, M. / Gasteiger, J. / Federation of European Chemical Societies et al. | 1995
- 538
-
Ring Perception. Application of Elimination Technique to the SSSR Search from a Connection TableFan, B. T. / Panaye, A. / Barbu, A. / Doucet, J.-P. / Federation of European Chemical Societies et al. | 1995
- 544
-
Computer Generation of Chemical Structures Using the GEM ProgramShcherbukhin, V. V. / Molchanova, M. S. / Zefirov, N. S. / Federation of European Chemical Societies et al. | 1995
- 550
-
Neural Networks in Inhibitor DesignJordan, S. N. / Leach, A. R. / Bradshaw, J. / Federation of European Chemical Societies et al. | 1995
- 556
-
Neural Networks Prediction of Partition CoefficientsCense, J. M. / Diawara, B. / Legendre, J. J. / Roullet, G. / Federation of European Chemical Societies et al. | 1995
- 562
-
Impact Sensitivity Prediction by the Means of Feed-Forward Multilayer Neural NetworksNefati, H. / Legendre, J.-J. / Michot, C. / Federation of European Chemical Societies et al. | 1995
- 569
-
GRAMS: A Network Generator for Synthetic Methods Learning in Organic ChemistryJauffret, P. / Hanser, T. / Marchaland, J. F. / Vogel, H. / Federation of European Chemical Societies et al. | 1995
- 575
-
CGS: Condensed Graph of Synthesis, a New Computer Representation for Molecules, Reactions and SynthesesHanser, T. / Jauffret, P. / Gruber, E. / Marchaland, J. F. / Federation of European Chemical Societies et al. | 1995
- 582
-
On-Line Knowledge Processing for Fault Detection and Diagnosis in Flow Injection AnalysisHitzmann, B. / Gomersall, R. / Brandt, J. / Weigel, B. / Federation of European Chemical Societies et al. | 1995
- 590
-
Computer-Aided Organic Synthesis. Extraction of Information from Reaction DatabasesBarberis, F. / Barone, R. / Arbelot, M. / Baldy, A. / Federation of European Chemical Societies et al. | 1995
- 596
-
LIGAND: A New Automated System for De Novo Drug DesignMurray, C. W. / Clark, D. E. / Frenkel, A. D. / Li, J. / Federation of European Chemical Societies et al. | 1995
- 604
-
Computer Based Interpretation of Infrared Spectra-Structure of the Knowledge-Base, Automatic Rule Generation and InterpretationEhrentreich, F. / Dietze, U. / Meyer, U. / Abbas, S. / Federation of European Chemical Societies et al. | 1995
- 610
-
Fuzzy Molecular Graphs in a Decision Support System for Molecular Structure ElucidationCabrol-Bass, D. / Laude, I. / Laidboeur, T. / Bangov, I. P. / Federation of European Chemical Societies et al. | 1995
- 618
-
Machine Learning of Strategic Knowledge in Organic Synthesis from Reaction DatabasesRegin, J.-C. / Gascuel, O. / Laurenco, C. / Federation of European Chemical Societies et al. | 1995
- 624
-
OSIPE: A Tool for Scientific Programming in FORTRANColonna, F. / Jolly, L.-H. / Poirier, R. A. / Angyan, J. G. / Federation of European Chemical Societies et al. | 1995
- 625
-
A Portable Version of the Program of Nettar and Villafranca for the Simulation of Electron Paramagnetic Resonance Spectra of PowdersSoulie, E. / Gaugenot, J. / Federation of European Chemical Societies et al. | 1995
- 627
-
Comparison of Two Algorithms for Nonlinear Least Squares Fitting: A Test with the Line Positions in the Electron Paramagnetic Resonance Spectrum of a Single CrystalSoulie, E. / Berclaz, T. / Geoffroy, M. / Federation of European Chemical Societies et al. | 1995
- 629
-
How Do You Generate Your 3D-Structures? We Use CORINA!Sadowski, J. / Gasteiger, J. / Federation of European Chemical Societies et al. | 1995
- 630
-
Compared Distributions of Topological Parameters on Large Structural FilesPetitjean, M. / Attias, R. / Federation of European Chemical Societies et al. | 1995
- 631
-
Electron-Topological Approach to Computer-Aided Molecular Design in QSAR Problems: An Experience of Development and UseDimoglo, A. S. / Shvets, N. M. / Federation of European Chemical Societies et al. | 1995
- 632
-
Statistical View to the Pattern RecognitionsPoda, G. I. / Tanchuk, Y. V. / Luik, A. I. / Federation of European Chemical Societies et al. | 1995
- 633
-
Multifractal Scaling Analysis of Reactions Over Fractal SurfacesLee, C.-K. / Lee, S.-L. / Federation of European Chemical Societies et al. | 1995
- 634
-
Kinetic Data Fitting Based on Algebraic Solution of Differential EquationsJost, P. / Rennesson, J.-L. / Federation of European Chemical Societies et al. | 1995
- 635
-
Neuralchemist: A Neural Network Simulator Dedicated to QSAR Studies. Applications to the Prediction of Various Properties of Some Organic CompoundsDiawara, B. / Roullet, G. / Cense, J.-M. / Mokrane, N. / Federation of European Chemical Societies et al. | 1995
- 636
-
Driver Technology in Conformational Potential Energy Hypersurface Elucidation and Molecular FlexibilityKoca, J. / Carlsen, P. H. J. / Kriz, Z. / Federation of European Chemical Societies et al. | 1995
- 637
-
Distributed CICADA-A Case Study of a Parallelization of Computational Chemistry Software for the Distributed Computing EnvironmentMatyska, L. / Koca, J. / Federation of European Chemical Societies et al. | 1995
- 638
-
Automatic Structure Determination and Refinement of Heavy Atom StructuresPavelcik, F. / Federation of European Chemical Societies et al. | 1995
- 639
-
Constructive Enumeration of Molecular Graphs and Subgraph Search by Augmented Simulated AnnealingPospichal, J. / Kvasnicka, V. / Federation of European Chemical Societies et al. | 1995
- 640
-
The Chemical Interdiffusion in r-Component (r2) Planar System of Finite Dimension, Mathematical Model and Numerical SolutionHolly, K. / Danielewski, M. / Federation of European Chemical Societies et al. | 1995
- 641
-
From Spectra to Chemical Structures by a Joint Application of Computational MethodsVarmuza, K. / Werther, W. / Federation of European Chemical Societies et al. | 1995
- 642
-
Constitutionally Equivalent Atoms and Bonds in a Molecule: A Complete But Simple and Fast SolutionVarmuza, K. / Scsibrany, H. / Federation of European Chemical Societies et al. | 1995
- 643
-
Role of Knowledge Base Derived from Reaction Database in Organic Synthesis Design System-AIPHOSFunatsu, K. / Sasaki, S. / Federation of European Chemical Societies et al. | 1995
- 647
-
Knowledge Acquisition from Crystallographic DatabasesAllen, F. H. / Bird, C. M. / Bruno, I. J. / Johnson, O. / Federation of European Chemical Societies et al. | 1995
- 667
-
Learning from Reaction DatabasesGasteiger, J. / Rose, P. / Hondelmann, U. / Witzenbichler, W. / Federation of European Chemical Societies et al. | 1995
- 686
-
Numerical Databases of Chemical Properties in a Client/Server Relationship: A Contrast of the Beilstein File in In-House and Online EnvironmentsJochum, C. J. / Lawson, A. J. / Ernst, S. D. / Federation of European Chemical Societies et al. | 1995
- 701
-
Computer-Assisted Structure Elucidation Based on SpectroscopyNeudert, R. / Federation of European Chemical Societies et al. | 1995
- 702
-
Experimental DesignDe Aguiar, P. F. / Massart, D. L. / Federation of European Chemical Societies et al. | 1995
- 717
-
Rational Approach to Drug DesignMoreau, G. / Broto, P. / Federation of European Chemical Societies et al. | 1995
- 726
-
Automatic Elucidation of Reactions in the Mass SpectrometerSchulz, K.-P. / Bauerschmidt, S. / Hoellering, R. / Gasteiger, J. / Federation of European Chemical Societies et al. | 1995
- 734
-
Neuromimetic Approach to ^1^3C NMR Shifts Prediction for Methyl Substituted CycloalkanesPanaye, A. / Doucet, J. P. / Feuilleaubois, E. / Rahali El Azzouzi, S. / Federation of European Chemical Societies et al. | 1995
- 740
-
ASEC13: An Automated Structure Elucidation System Employing 1D and 2D Spectral InformationBangov, I. P. / Laude, I. / Cabrol-Bass, D. / Federation of European Chemical Societies et al. | 1995
- 746
-
Polarity Rules in Computer Design of HeterocyclesBabaev, E. V. / Federation of European Chemical Societies et al. | 1995
- 751
-
Computer Synthesis of Benzene Derivatives from Cyclic and Acyclic PrecursorsEfimov, A. V. / Babaev, E. V. / Federation of European Chemical Societies et al. | 1995
- 757
-
Computer Design of Heterocyclic Ring-Opening ReactionsMaiboroda, D. A. / Shcherbukhin, V. V. / Babaev, E. V. / Federation of European Chemical Societies et al. | 1995
- 761
-
Anti AIDS Drug Design with the Help of Neural NetworksTetko, I. V. / Tanchuk, V. Y. / Luik, A. I. / Federation of European Chemical Societies et al. | 1995
- 767
-
Use of a Neural Network to Determine the Normal Boiling Points of Acyclic Organic Molecules Containing HeteroatomsCherqaoui, D. / Villemin, D. / Mesbah, A. / Cense, J. M. / Federation of European Chemical Societies et al. | 1995
- 775
-
Development of a Prototype Expert System for Catalysis by ZeolitesPrevoo, H. / Derouane, E. G. / Vercauteren, D. P. / Federation of European Chemical Societies et al. | 1995
- 782
-
Simulation of Mass Spectra of Organic Compounds by MASSIMOHoellering, R. / Gasteiger, J. / Hanebeck, W. / Federation of European Chemical Societies et al. | 1995
- 783
-
The Molecular Modeling and QSAR Study of Anti-HIV-1 2-Heteroaryl-Quinoline-4-AminesKireev, D. B. / Chretien, J. R. / Raevski, O. A. / Federation of European Chemical Societies et al. | 1995
- 784
-
Optimization of a New Semiconductor Device TechnologyCaire, J. P. / Poncet, D. / Le Carval, G. / Guegan, G. / Federation of European Chemical Societies et al. | 1995
- 785
-
Similarity Study of Phenothiazines Using Molecular Electrostatic Potential MapsTasi, G. / Palinko, I. / Nyerges, L. / Farkas, I. / Federation of European Chemical Societies et al. | 1995
- 786
-
Non Peptide Angiotensin II Receptor Antagonists: A 3D-QSAR CoMFA-Like ApproachBelvisi, L. / Bravi, G. / Catalano, G. / Mabilia, M. / Federation of European Chemical Societies et al. | 1995
- 788
-
Theoretical QSAR and QSSR Analyses of 5-HT~1~A Serotonin and ~1-Adrenergic Receptors LigandsCocchi, M. / Menziani, M. C. / Fanelli, F. / De Benedetti, P. G. / Federation of European Chemical Societies et al. | 1995
- 789
-
Theoretical Approaches to Quantitative Structure-Activity Relationship (QSAR) Analysis of M1-Muscarinic Receptor-Ligand ComplexesFanelli, F. / Menziani, M. C. / Cocchi, M. / Carotti, A. / Federation of European Chemical Societies et al. | 1995
- 790
-
Structure-Activity Investigations of the Two Sets of Molecules Similarly Influencing the Main Cellular Signaling SystemsPoda, G. / Dimoglo, A. / Tanchuk, V. / Luik, A. / Federation of European Chemical Societies et al. | 1995
- 791
-
Modeling of Photobacteria Toxicity Using Quantum-Chemical DescriptorsAltschuh, J. / Sixt, S. / Brueggemann, R. / Federation of European Chemical Societies et al. | 1995
- 792
-
Electronic Structure and Electrochemical Properties of the h4-h8 Bis(Cyclooctatetraene) VanadiumHebant, P. / Legendre, J. J. / Gourier, D. / Samuel, E. / Federation of European Chemical Societies et al. | 1995
- 793
-
The Distribution of Molecular Electrostatic Potential for Antifungal Antibiotic Amphotericin BBaginski, M. / Gariboldi, P. / Borowski, E. / Federation of European Chemical Societies et al. | 1995
- 794
-
Diallyl Phtalate Synthesis OptimizationZienko, J. / Antoszczyszyn, M. / Federation of European Chemical Societies et al. | 1995
- 795
-
Multivariate Evaluation Methods Applied to Biosensor Measurement SignalsHitzmann, B. / Pekeler, T. / Kullick, T. / Ulber, R. / Federation of European Chemical Societies et al. | 1995
- 796
-
The Local Softness in the Study of Polychlorinated Dibenzo-p-Dioxin Biological ActivityBonati, L. / Palma Modoni, E. / Fraschini, E. / Pitea, D. / Federation of European Chemical Societies et al. | 1995
- 797
-
The Molecular Electrostatic Field in the Study of Polychlorodibenzo-p-Dioxins Biological Activity at the Molecular LevelFraschini, E. / Bonati, L. / Pitea, D. / Federation of European Chemical Societies et al. | 1995
- 798
-
Stereospecific Assignment of ^1H Resonances Through Chemical Shift Calculation and Their Use in Structure Determination by NMRHarvey, T. S. / Van Gunsteren, W. F. / Ikura, M. / Federation of European Chemical Societies et al. | 1995
- 799
-
Prediction of Spin Half Nuclei NMR-Spectra Supported by Spectroscopic Data BasesPrior, U. / Stumpf-Nothof, K. / Lieth, C. W. V. D. / Federation of European Chemical Societies et al. | 1995
- 800
-
Application of the Maximal Common Substructure Algorithm to Automatic Interpretation of ^1^3C-NMR SpectraRobien, W. / Chen, L. / Federation of European Chemical Societies et al. | 1995
- 801
-
Shape Information from a Critical Point Analysis of Calculated Electron Density Maps: Application to DNA-Drug SystemsLeherte, L. / Allen, F. H. / Vercauteren, D. P. / Federation of European Chemical Societies et al. | 1995
- 802
-
Topological Analysis of Electron Density Maps of Cyclodextrin Complexes with Chiral GuestsLatour, T. / Leherte, L. / Vercauteren, D. P. / Federation of European Chemical Societies et al. | 1995
- 803
-
Computational Methods for Light Hydrocarbons and Acrylic Polymers Characterization by ^1^3C NMR SpectroscopyHenzel, N. / Schmit-Quiles, F. / Tomczak, M. / Matlengiewicz, M. / Federation of European Chemical Societies et al. | 1995
- 804
-
Use of the Catalyst Program to Build a Hypothesis for Squalene Epoxidase AntagonismHoffmann, R. / Sprague, P. / Federation of European Chemical Societies et al. | 1995
- 807
-
Industrial Trends in Computational ChemistryWimmer, E. / Federation of European Chemical Societies et al. | 1995