Computers & Chemistry, Volume 21

Volume 21, Number 1, 1997

• Leslaw K. Bieniasz:
  ELSIM - a Problem-solving Environment for Electrochemical Kinetic Simulations. Version 3.0-solution of Governing Equations Associated with Interfacial Species, Independent of Spatial Coordinates Or in One-dimensional Space Geometry. 1-12
  
• András Aszódi, William R. Taylor:
  Hierarchic Inertial Projection: A Fast Distance Matrix Embedding Algorithm. 13-23
  
• Luis Fernández Pacios:
  Rendering of Ray-traced Images of Molecular Models on Personal Computers. 25-34
  
• Martin Cernohorský, Michal Kutý, Jaroslav Koca:
  A Multidimensional Driver for Quantum Chemistry Program MOPAC. 35-44
  
• Czeslaw Rudowicz, Zhou Yi-Yang:
  Computer Package for Microscopic Spin Hamiltonian Analysis of the 3d4and 3d5(spin S = 2) Ions at Orthorhombic and Tetragonal Symmetry Sites. 45-50
  
• Barbara J. Debska, Barbara Guzowska-Swider:
  Knowledge Discovery in an Infrared Database. 51-59
  
• Ruan Fu-Chang, Chen Li, Li Xiang-Ming:
  An Integrated Microcomputer System for Real-time Monitoring of Luminescent Signals From Multiple-well Disks. 61-65
  

Volume 21, Number 2, 1997

• William G. Bardsley, Nalli Prasad:
  Using ASCII Text Files in Post-fix Notation (reverse Polish) to Define Mathematical Models and Systems of Differential Equations for Simulation and Non-linear Regression. 71-82
  
• Roman Wojsz, Artur P. Terzyk:
  The Structural Parameters of Microporous Solid, Including Fractal Dimension, on the Basis of the Potential Theory of Adsorption - the General Solution. 83-87
  
• Adam Liwo, Piotr Skurski, Stanislaw Oldziej, Leszek Lankiewicz, Joanna Malicka, Wieslaw Wiczk:
  A New Approach to the Resolution of the Excitation-emission Spectra of Multicomponent Systems. 89-95
  
• Dieter Britz:
  Stability of the Backward Differentiation Formula (FIRM) Applied to Electrochemical Digital Simulation. 97-108
  
• Dezhao Chen, Yaqiu Chen, Shangxu Hu:
  A Pattern Classification Procedure Integrating the Multivariate Statistical Analysis with Neural Networks. 109-113
  
• Jonathan Edwards, Greg Chatham, William Kile Glunt, Daniel McDonald, Chris Wells, Tom L. Hayden:
  Sampling Properties of the Alternating Projection Distance Geometry Algorithm Applied to Unconstrained Polypeptide Chains. 115-124
  
• Tom E. Simos:
  Accurate Computations for the Elastic Scattering Phase-shift Problem. 125-128
  

Volume 21, Number 3, 1997

• Adam W. Marczewski, Ko Higashitani:
  Modeling and Analysis of Experimental Atomic Force Microscope Images of Hard Colloidal Particles. 129-142
  
• Alfonso Niño, Camelia Muñoz-Caro:
  The Accurate Computation of Partition Functions in Non-rigid Molecules. 143-151
  
• Antoine H. C. van Kampen, Lutgarde M. C. Buydens:
  Reinvestigation of a Genetic-based Classifier System: The Effectiveness of Recombination. 153-160
  
• K. M. Leung, F. T. Chau, P. H. Kwok, W. T. Lau:
  ChemISTools: A Computer Software for Chemical Information Systems. 161-165
  
• Sabtcho D. Dimitrov, Dimitar I. Kamenski:
  Overall Stability Constants: Estimation By Non-linear Least Squares Methods. 167-173
  
• Tom E. Simos, Paul Stefan Williams:
  Bessel and Neumann-fitted Methods for the Numerical Solution of the Radial Schrödinger Equation. 175-179
  
• Andreas Kukol:
  Ion Channels - analysis and Simulation Embedded in a Flexible Environment. 181-184
  

Volume 21, Number 4, 1997

• John C. Wootton:
  Evaluating the Effectiveness of Sequence Analysis Algorithms Using Measures of Relevant Information. 191-202
  
• Jean-Michel Claverie, Olivier Poirot, Fabrice Lopez:
  The Difficulty of Identifying Genes in Anonymous Vertebrate Sequences. 203-214
  
• Roderic Guigó:
  Computational Gene Identification: An Open Problem. 215-222
  
• Stéphane Audic, Jean-Michel Claverie:
  Detection of Eukaryotic Promoters Using Markov Transition Matrices. 223-227
  
• Mikhail A. Roytberg, Tatiana V. Astakhova, Mikhail S. Gelfand:
  Combinatorial Approaches to Gene Recognition. 229-235
  
• Cathy H. Wu:
  Artificial Neural Networks for Molecular Sequence Analysis. 237-255
  
• Wentian Li:
  The Study of Correlation Structures of DNA Sequences: A Critical Review. 257-271
  

Volume 21, Number 5, 1997

• Antoine H. C. van Kampen, Mischa L. M. Beckers, Lutgarde M. C. Buydens:
  A Comparative Study of the DG-OMEGA (DG), DGII, and GAT Method for the Structure Elucidation of a Methylene-acetal Linked Thymine Dinucleotide. 281-297
  
• Ramachandra Bhat:
  Isotope Pattern Simulation in the Mass Spectrum of Multinuclear Organometallic Clusters. 299-303
  
• Eduardo A. Castro:
  Improved Simple Protocols to Calculate Hydrocarbon Enthalpies of Formation From Ab Initio Total Energies. 305-308
  
• Georgi P. Vassilev, Christo T. Daiev:
  Simulation of the Underground Migration of Nuclides From Radioactive Wastes. 309-313
  
• A. Natarajan, N. Mohankumar:
  An Algorithm for the Numerical Evaluation of the Randles-Sevcik Function. 315-318
  
• Gyula Tasi, Fujio Mizukami, István Pálinkó:
  A New Program for Effective One-electron (EHMO-ASED) Calculations. 319-325
  
• Tom E. Simos, G. Tougelidis:
  An Explicit Eighth-order Method with Minimal Phase-lag for Accurate Computations of Eigenvalues, Resonances and Phase Shifts. 327-334
  
• Zhang Ruisheng, Liu Shuhui, Liu Mancang, Hu Zhide:
  Neural Network-molecular Descriptors Approach to the Prediction of Properties of Alkenes. 335-341
  
• Jacques Gabarro-Arpa, Marc Le Bret, A. Marcouyoux:
  Cadira: An Object-oriented Platform for Modelling Molecules and Analyzing Simulzations. 343-345
  
• Slawomir Berski, Zdzislaw Latajka:
  On the Role of the Basis Set and Electron Correlation in the Description of Stacking Interactions. 347-354
  

Volume 21, Number 6, 1997

• Mijo Vedrina, Stribor Markovi, Marica Medi-ari, Nenad Trinajstic:
  TAM: A Program for the Calculation of Topological Indices in QSPR and QSAR Studies. 355-361
  
• Fabio E. Penotti:
  On the Effect of Potential-energy Cubic-spline Interpolation Error on Numerov-Cooley Diatomic Rovibrational Levels. 363-367
  
• Jerzy Szczygiel, Marek Stolarski:
  Mathematical Analysis of the Depolymerization of Asphaltenes From Coal Extract. 369-375
  
• Mischa L. M. Beckers, Willem J. Melssen, Lutgarde M. C. Buydens:
  A Self-organizing Feature Map for Clustering Nucleic Acids Application to a Data Matrix Containing A-DNA and B-DNA Dinucleotides. 377-390
  
• Leslaw K. Bieniasz, Ole Østerby, Dieter Britz:
  The Effect of the Discretization of the Mixed Boundary Conditions on the Numerical Stability of the Crank-Nicolson Algorithm of Electrochemical Kinetic Simulations. 391-401
  
• Tom E. Simos, Paul Stefan Williams:
  A Family of Numerov-type Exponentially Fitted Methods for the Numerical Integration of the Schrödinger Equation. 403-417
  
• Pavel Jungwirth, Erick Fredj, Petra Dánská, R. Benny Gerber:
  Quantum Dynamics of Large Polyatomic Systems Using Classical Separable Potentials: The Computational Implementation. 419-429
  
• Ludovic Mouron, Gilles Roullet, Jean-Jacques Legendre, Gérard Picard:
  Computational Evidence of Complexes in Structural Models of Melts Deriving From Neutron Diffraction Data. 431-435
  
• Ovidiu Ivanciuc, Jean-Pierre Rabine, Daniel Cabrol-Bass:
  13C NMR Chemical Shift Sum Prediction for Alkanes Using Neural Networks. 437-443
  
• Grazyna Nowak:
  Approximate Reasoning of the Chemical Reactivity for Computer Simulation of Chemical Reactions. 445-451