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ORCIDComputers & 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 - Krzysztof Tomasz 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, Dezhao Chen, 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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