Journal: Computers & Chemistry

Volume 22, Issue 6

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

Volume 22, Issue 5

355 -- 361Camelia Muñoz-Caro, Alfonso Niño. Neural Modeling of Torsional Potential Hypersurfaces in Non-rigid Molecules
363 -- 367Krystyna Wieczorek-Ciurowa. Application of Optimization Methods to Solid Phase Analysis of Combustion Gases Desulphurization Products
369 -- 375M. J. L. Schoonman, Ronald M. A. Knegtel, Peter D. J. Grootenhuis. Practical Evaluation of Comparative Modelling and Threading Methods
385 -- 391Zhao Weixiang, Chen Dezhao, Hu Shangxu. Potential Function Based Neural Networks and Its Application to the Classification of Complex Chemical Patterns
393 -- 398Lu Xu, Jia-An Yang. Chemical Environment Code and Measure of Molecular Similarity
399 -- 403Paulo Fernando Bruno Gonçalves, Mariane Axt, Valentim Emílio Uberti Costa, Paolo Roberto Livotto. Determination of NMR Shift Reagent Position By the Pseudocontact Model
405 -- 412Aixia 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
413 -- 417Guy Huybrechts, Guy Van Assche. Software Note: OPTKIN - Mechanistic Modeling By Kinetic and Thermodynamic Parameter Optimization
419 -- 427Lee F. Brown, Michael H. Ebinger. Modeling Precipitation From Concentrated Solutions with the EQ3/6Chemical Speciation Codes
433 -- 440Tom E. Simos. New Embedded Explicit Methods with Minimal Phase-lag for the Numerical Integration of the Schrödinger Equation

Volume 22, Issue 4

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

Volume 22, Issue 2-3

161 -- 168César 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
169 -- 184John M. Herbert, Walter C. Ermler. Symbolic Implementation of Arbitrary-order Perturbation Theory Using Computer Algebra: Application to Vibrational-Rotational Analysis of Diatomic Molecules
185 -- 218Tom 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
219 -- 223Eric Mischler, Fiorino Humbert, Daniel Canet. NMR Pulse Sequence Generator for a PC Driven Spectrometer
225 -- 235Juan F. Van der Maelen Uría, Carmen Alvarez-Rúa Alvarez. Using Spline Functions for Obtaining Accurate Partial Molar Volumes in Binary Mixtures
237 -- 243Dieter Britz. Time Shift Artifacts and Start-up Protocols with the BDF Method in Electrochemical Digital Simulation
245 -- 250Reuben Rudman. Geometric Enclosures: A New Notation for Chemical Symbols
251 -- 263Christopher 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
267 -- 0Dieter Britz. Stability of the Backward Differentiation Formula (FIRM) Applied to Electrochemical Digital Simulation

Volume 22, Issue 1

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