Computers & Chemistry, Volume 22

Volume 22, Number 1, 1998

• Szczepan Roszak, Henryk Chojnacki:
  The Performance of the Density Functional Theory on Reaction Pathways Requiring the Multideterminantal Description. 3-5
  
• Krzysztof Strasburger:
  Approximate Representation of the Molecular Electron Density: An Application to the Water Dimer and Solvated Positron. 7-12
  
• Andrzej Jaworski:
  Application of Reaction Path Concept in Intramolecular Proton Transfer. 13-20
  
• Wojciech M. Gancza, Tadeusz Paszkiewicz:
  The Application of Object-oriented Programming to Monte Carlo Experiments on Beams of Phonons in Crystals. 21-30
  
• Wojciech Bartkowiak, Józef Lipiski:
  Solvent Effect on the Nonlinear Optical Properties of Para-nitroaniline Studied By Langevin Dipoles-Monte Carlo (LD/MC) Approach. 31-37
  
• Henryk Galina, Jaromir Lechowicz:
  An Algorithm for Monte Carlo Modeling of Degradation of Polymer Networks. 39-41
  
• Ewa Hawlicka, Dorota Swiatla-Wojcik:
  MD Simulation of a NaCl Solution in Equimolar Methanol-water Mixture. 43-47
  
• Wieslaw Nowak:
  Computer Modelling of Dynamics of Ser92X Deoxymyoglobin Mutants. 49-59
  
• Irena Roterman, Janina Rybarska, Leszek Konieczny, Marek Skowronek, Barbara Stopa, Barbara Piekarska, Grzegorz Bakalarski:
  Congo Red Bound to -1-Proteinase Inhibitor As a Model of Supramolecular Ligand and Protein Complex. 61-70
  
• Witold M. Bartczak, Krystyna Wolf, Andries Hummel:
  Computer Simulation Studies of Recombination of Ions in Multi Ion-pair Ensembles--I. Diffusion-controlled Processes. 71-78
  
• Witold M. Bartczak, Andries Hummel:
  Computer Simulation Studies of Recombination of Ions in Multi Ion-pair Ensembles--II. Processes Characterized By Long Mean Free Paths of Charged Species. 79-87
  
• Krysztof T. Wojciechowski, A. Malecki, Barbara Prochowska-Klisch:
  REACTKIN--a Program for Modelling the Chemical Reactions in Electrolytes Solutions. 89-94
  
• Jerzy P. Hawranek, Andrzej S. Muszynski:
  On the Determination of Optical Constants of Liquids in the Infrared Region. 95-100
  
• Wladyslaw Wrzeszcz, Andrzej S. Muszynski, Jerzy P. Hawranek:
  Analysis of IR Thin-film Transmission Spectra of Liquid Tri-n-propylamine. 101-111
  
• Stanislaw Tryka:
  Cut-off Filter Method for Light-induced Photon Emission Spectra Estimation. 113-118
  
• Wiestawa B. Mroczyk, Krzysztof M. Michalski:
  Application of Modern Computer Methods for Recognition of Chemical Compounds in NIRS. 119-122
  
• Jacek Leluk:
  A New Algorithm for Analysis of the Homology in Protein Primary Structure. 123-131
  
• Zdzislaw S. Hippe:
  Design and Application of an Intelligent Information System SCANKEE for Solving Selected Chemical Problems. 133-140
  
• Grzegorz Fic, Grzegorz Nowak:
  Extended Concept of Reaction Generators in an Organic Reaction Prediction System CSB. 141-145
  
• Grzegorz Nowak, Grzegorz Fic:
  Implementation of Commonsense Reasoning in Organic Reaction Prediction System CSB. 147-152
  
• Barbara J. Debska:
  Knowledge Transform From a Set of Cases to Production Rule Knowledgebase. 153-159
  

Volume 22, Numbers 2-3, 1998

• César L. Araujo, Gabriela A. Ibañez, Gabriela N. Ledesma, Graciela M. Escandar, Alejandro C. Olivieri:
  EPSILON: A Versatile Microcomputer Program for the Spectrophotometric Data Analysis of Metal-ligand Equilibria. 161-168
  
• John M. Herbert, Walter C. Ermler:
  Symbolic Implementation of Arbitrary-order Perturbation Theory Using Computer Algebra: Application to Vibrational-Rotational Analysis of Diatomic Molecules. 169-184
  
• Tom E. Simos, Paul Stefan Williams:
  Computer Algebra Programmes for the Construction of a Family of Numerov-type Exponentially-fitted Methods for the Numerical Solution of the Schrödinger Equation. 185-218
  
• Eric Mischler, Fiorino Humbert, Daniel Canet:
  NMR Pulse Sequence Generator for a PC Driven Spectrometer. 219-223
  
• Juan F. Van der Maelen Uría, Carmen Alvarez-Rúa Alvarez:
  Using Spline Functions for Obtaining Accurate Partial Molar Volumes in Binary Mixtures. 225-235
  
• Dieter Britz:
  Time Shift Artifacts and Start-up Protocols with the BDF Method in Electrochemical Digital Simulation. 237-243
  
• Reuben Rudman:
  Geometric Enclosures: A New Notation for Chemical Symbols. 245-250
  
• Christopher J. Coomber:
  Current Theories of Neuronal Information Processing Performed By Ca2+/Calmodulin-dependent Protein Kinase II with Support and Insights From Computer Modelling and Simulation. 251-263
  
• Dieter Britz:
  Stability of the Backward Differentiation Formula (FIRM) Applied to Electrochemical Digital Simulation. 267
  

Volume 22, Number 4, 1998

• Igor Strokov:
  One More Macropackage for Typesetting Structural Formulae with LaTeX. 269-277
  
• Davor Juretic, Damir Zucic, Bono Lucic, Nenad Trinajstic:
  Preference Functions for Prediction of Membrane-buried Helices in Integral Membrane Proteins. 279-294
  
• James C. Phillips:
  Algebraic Constructs for the Graphical and Computational Solution to Balancing Chemical Equations. 295-308
  
• Thy-Hou Lin, Wen-Jiun Peng, Yuh-Jy Lu:
  Identification of Convexity As a Common Structure Feature for Structures Generated for Two Short Peptides. 309-320
  
• Paul A. D. de Maine, Xia Ping:
  High-speed Manipulation of Information Representations. I. Normalization and Mobile Canonicalization. 321-330
  
• Wayne J. Pullan:
  Genetic Operators for a Two-dimensional Bonded Molecular Model. 331-338
  
• Alexander I. Denesyuk, Konstantin A. Denessiouk, Vladimir P. Zav'yalov, Juhani Lundell, Timo Korpela:
  Analogous Conformations of Both Binding and Effector Regions in Cyclosporin A, FK505and Rapamycin. 339-344
  
• Milan Keser, Samuel I. Stupp:
  A Genetic Algorithm for Conformational Search of Organic Molecules: Implications for Materials Chemistry. 345-351
  

Volume 22, Number 5, 1998

• Camelia Muñoz-Caro, Alfonso Niño:
  Neural Modeling of Torsional Potential Hypersurfaces in Non-rigid Molecules. 355-361
  
• Krystyna Wieczorek-Ciurowa:
  Application of Optimization Methods to Solid Phase Analysis of Combustion Gases Desulphurization Products. 363-367
  
• M. J. L. Schoonman, Ronald M. A. Knegtel, Peter D. J. Grootenhuis:
  Practical Evaluation of Comparative Modelling and Threading Methods. 369-375
  
• Moisés Meza Pariona, I. L. Müller:
  Numerical Simulation and Factorial Design of Titanium Crevice Corrosion in Sodium Chloride Solution. 377-384
  
• Zhao Weixiang, Chen Dezhao, Hu Shangxu:
  Potential Function Based Neural Networks and Its Application to the Classification of Complex Chemical Patterns. 385-391
  
• Lu Xu, Jia-An Yang:
  Chemical Environment Code and Measure of Molecular Similarity. 393-398
  
• Paulo Fernando Bruno Gonçalves, Mariane Axt, Valentim Emílio Uberti Costa, Paolo Roberto Livotto:
  Determination of NMR Shift Reagent Position By the Pseudocontact Model. 399-403
  
• Aixia Yan, Ruisheng Zhang, Mancang Liu, Zhide Hu, Martin A. Hooper, Zhengfeng Zhao:
  Large Artificial Neural Networks Applied to the Prediction of Retention Indices of Acyclic and Cyclic Alkanes, Alkenes, Alcohols, Esters, Ketones and Ethers. 405-412
  
• Guy Huybrechts, Guy Van Assche:
  Software Note: OPTKIN - Mechanistic Modeling By Kinetic and Thermodynamic Parameter Optimization. 413-417
  
• Lee F. Brown, Michael H. Ebinger:
  Modeling Precipitation From Concentrated Solutions with the EQ3/6Chemical Speciation Codes. 419-427
  
• Tom E. Simos:
  New Embedded Explicit Methods with Minimal Phase-lag for the Numerical Integration of the Schrödinger Equation. 433-440
  

Volume 22, Number 6, 1998

• Stanislaw Olszewski, T. Kwiatkowski:
  A Topological Approach to Evaluation of Non-degenerate Schrödinger Perturbation Energy Based on a Circular Scale of Time. 445-461
  
• Michel Petitjean:
  Interactive Maximal Common 3D Substructure Searching with the Combined SDM/RMS Algorithm. 463-465
  
• Tom E. Simos:
  An Eighth Order Exponentially-fitted Method for the Numerical Integration of the Schrödinger Equation. 467-489
  
• Michael D. Thomas, Gordon L. Hug:
  A Computer-controlled Nanosecond Laser System. 491-498
  
• Andrzej J. Goraczko:
  Simplification of Mass Spectra of Organometallic and Coordination Compounds By Cluster Profile Analysis. 499-508
  
• Ján Mikulás Lisý, Peter Simon:
  Evaluation of Parameters in Nonlinear Models By the Least Squares Method. 509-513
  
• Saikia Arupjyoti, Suryanarayana Iragavarapu:
  New Electrotopological Descriptor for Prediction of Boiling Points of Alkanes and Aliphatic Alcohols Through Artificial Neural Network and Multiple Linear Regression Analysis. 515-522
  
• Paul A. D. de Maine:
  High-speed Manipulation of Information Representations. II. Markush (fragment) Searches. 523-538
  

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