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
- 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
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