Computers & Chemistry, Volume 25

Volume 25, Number 1, 2001

• Tom E. Simos:
  Preface. 1
  
• George Avdelas, Tom E. Simos:
  On Variable-step Methods for the Numerical Solution of Schrödinger Equation and Related Problems. 3-13
  
• Bernd Engels, Michael Hanrath, Christian Lennartz:
  Individually Selecting Multi-reference CI and Its Application to Biradicalic Cyclizations. 15-38
  
• Liviu Gr. Ixaru:
  Numerical Operations on Oscillatory Functions. 39-53
  
• Tatiana V. Levitina, Erkki J. Brändas:
  Angle Dependent Total Cross Sections and the Optical Theorem. 55-67
  
• Paul G. Mezey:
  Distributions and Averages of Molecular Conformations. 69-75
  
• Tom E. Simos, Paul Stefan Williams:
  New Insights in the Development of Numerov-type Methods with Minimal Phase-lag for the Numerical Solution of the Schrödinger Equation. 77-82
  
• J. A. Sturgeon, Ruth M. Thomas, Ian Gladwell:
  Solving a Singular DAE Model of Unconfined Detonation. 83-95
  
• Jesús Vigo-Aguiar:
  High Order Bessel Fitting Methods for the Numerical Integration of the Schrödinger Equation. 97-100
  
• Dave A. Voss, Abdul-Qayyum M. Khaliq:
  Parallel Rosenbrock Methods for Chemical Systems. 101-107
  
• Stephen Wilson, David Moncrieff:
  On 'Infinite Basis Set Limits' in Molecular Electronic Structure Calculations. 109-115
  

Volume 25, Number 2, 2001

• C. Chen, J. C. Wu:
  Correlations Between Theoretical and Experimental Determination of Heat of Formation of Certain Aromatic Nitro Compounds. 117-124
  
• Xiaoyun Zhang, Jianhua Qi, Ruisheng Zhang, Mancang Liu, Zhide Hu, Huifeng Xue, Bo Tao Fan:
  Prediction of Programmed-temperature Retention Values of Naphthas by Wavelet Neural Networks. 125-133
  
• Tatiana Y. Zakharian, Shoshanna R. Coon:
  Evaluation of Spartan Semi-empirical Molecular Modeling Software for Calculations of Molecules on Surfaces: CO Adsorption on Ni(111). 135-144
  
• Saul G. Jacchieri:
  Stepwise Assembling of Polypeptide Chain Energy Distributions. 145-159
  
• Anders Broe Bendtsen, Peter Glarborg, Kim Dam-Johansen:
  Visualization Methods in Analysis of Detailed Chemical Kinetics Modelling. 161-170
  
• Jaan Leis, Mati Karelson:
  A QSPR Model for the Prediction of the Gas-phase Free Energies of Activation of Rotation Around the N---C(O) Bond. 171-176
  
• Grzegorz Fic, Grzegorz Nowak:
  Implementation of Similarity Model in the CSB System for Chemical Reaction Predictions. 177-186
  
• Oliver Trapp, Volker Schurig:
  ChromWin - A Computer Program for the Determination of Enantiomerization Barriers in Dynamic Chromatography. 187-195
  
• Zhang Daren:
  QSPR Studies of PCBs by the Combination of Genetic Algorithms and PLS Analysis. 197-204
  
• Jörg Strutwolf, Dieter Britz:
  High Order Spatial Discretisations in Electrochemical Digital Simulation. 2. Combination with the Extrapolation Algorithm. 205-214
  

Volume 25, Number 3, 2001

• Shu Tao, Yi Wen, Aimin Long, Richard Dawson, Jun Cao, Fuliu Xu:
  Simulation of Acid-base Condition and Copper Speciation in the Fish Gill Microenvironment. 215-222
  
• William Kile Glunt, Tom L. Hayden:
  Improved Convergence and Speed for the Distance Geometry Program APA to Determine Protein Structure. 223-230
  
• Plamen N. Penchev, Kurt Varmuza:
  Characteristic Substructures in Sets of Organic Compounds with Similar Infrared Spectra. 231-237
  
• Chunsheng Yin, Yang Shen, Shushen Liu, Qingsheng Yin, Weimin Guo, Zhongxiao Pan:
  Simultaneous Quantitative UV Spectrophotometric Determination of Multicomponents of Amino Acids using Linear Neural Network. 239-243
  
• Krystian Kubica:
  Monte Carlo Simulation Towards Ripple Phase Modelling. 245-250
  
• Hongqing Cao, Jingxian Yu, Lishan Kang, Hanxi Yang, Xinping Ai:
  Modeling and Prediction for Discharge Lifetime of Battery Systems using Hybrid Evolutionary Algorithms. 251-259
  
• Tom E. Simos, Paul Stefan Williams:
  Dissipative Exponentially-fitted Methods for the Numerical Solution of the Schrödinger Equation. 261-273
  
• Tom E. Simos, Jesús Vigo-Aguiar:
  A Modified Runge-Kutta Method with Phase-lag of Order Infinity for the Numerical Solution of the Schrödinger Equation and Related Problems. 275-281
  
• S. Jyothi, Rajani R. Joshi:
  Protein Structure Determination by Non-parametric Regression and Knowledge-based Constraints. 283-299
  
• Jan Gorodkin, Bodil Søgaard, Hanne Bay, Hans Doll, Per Kølster, Søren Brunak:
  Recognition of Environmental and Genetic Effects on Barley Phenolic Fingerprints by Neural Networks. 301-307
  
• Andrew C. R. Martin:
  Modelling Molecular Structures, 2nd Ed, by Alan Hinchliffe, Wiley, 2000, ISBN 0-471-48993-X. 309-310
  
• M. James C. Crabbe:
  Computational Analysis of Biochemical Systems, Eberhard O. Voit, Cambridge University Press, 2000. ISBN 0-521-78579-0 (Paperback); ISBN 0-521-78087-X (Hardback). 311
  

Volume 25, Number 4, 2001

• Andrzej K. Konopka:
  Towards Understanding Life Itself. 313-315
  
• Donald C. Mikulecky:
  Robert Rosen (1934-1998): A Snapshot of Biology's Newton. 317-327
  
• Terri K. Attwood, Crispin J. Miller:
  Which Craft Is Best in Bioinformatics?. 329-339
  
• Donald C. Mikulecky:
  The Emergence of Complexity: Science Coming of Age Or Science Growing Old? 341-348
  
• Wlodzimierz Klonowski:
  Non-equilibrium Proteins. 349-368
  
• Donald C. Mikulecky:
  Network Thermodynamics and Complexity: A Transition to Relational Systems Theory. 369-391
  
• Robert E. Ulanowicz:
  Information Theory in Ecology. 393-399
  
• Jean-Noël Bacro, Jean-Paul Comet:
  Sequence Alignment: An Approximation Law for the Z-value with Applications to Databank Scanning. 401-410
  
• Won Kim, W. John Wilbur:
  Amino Acid Residue Environments and Predictions of Residue Type. 411-422
  
• James W. Fickett:
  Computational Molecular Biology: An Algorithmic Approach: Pavel A. Pevzner, the MIT Press, Cambridge, MA, August 2000, ISBN 0262161974, US $44.95, Hard Cover Approx. 320Pages. 423-424
  
• Jaap Heringa:
  Post-genome Informatics: Minoru Kanehisa, Oxford University Press, Oxford, 2000, 148 pages. 425-426
  
• Terry Gaasterland:
  Neural Networks and Genome Informatics: Cathy H. Wu and Jerry W. McLarty, Elsevier Science Ltd, July 2000, ISBN: 0080428002. 427-428
  

Volume 25, Number 5, 2001

• Maria Carolina Monard, Jorge A. O. Bruno, Joaquina Faour, Alicia Batana:
  Pressure Dependence of Ionic Polarizabilities in Crystals. 429-438
  
• P. C. Chen, Jicheng Wu, S. C. Chen:
  Correlations Between Theoretical and Experimental Determination of Heat of Formation of Certain Aliphatic Nitro Compounds. 439-445
  
• Juan A. Poce-Fatou, René Bañares-Alcántara, J. J. Gallardo, Joaquín Martín:
  Experimental Study of Precipitating Systems; Computerised Analysis of the Optical Transmittance and Associated Noise. 447-457
  
• Agustina Guiberteau, Teresa Galeano Díaz, Nielene M. Mora, Francisco Salinas, Juan Manuel Ortíz Burgillos, Jean-Claude Viré:
  Resolution by Polarographic Techniques of the Ternary Mixture of Captan, Captafol and Folpet by using PLS Calibration and Artificial Neuronal Networks. 459-473
  
• Xiaojun Yao, Xiaoyun Zhang, Ruisheng Zhang, Mancang Liu, Zhide Hu, Bo Tao Fan:
  Prediction of Enthalpy of Alkanes by the Use of Radial Basis Function Neural Networks. 475-482
  
• Wojciech Okrasinski, María Isabel Parra Arévalo, Francisco Cuadros Blázquez:
  A New Numerical Procedure to Determine the VLE Curve. 483-488
  
• Thy-Hou Lin, Jia-Jiunn Lin:
  Three-dimensional Quantitative Structure-activity Relationship for Several Bioactive Peptides Searched by a Convex Hull-comparative Molecular Field Analysis Approach. 489-498
  
• Juan A. Poce-Fatou, René Bañares-Alcántara, Joaquín Martín:
  Study of Precipitant Systems by Computerised Simulation. Influence of Optical Elements on the Noise Associated with the Transmittance. 499-508
  
• Jörg Strutwolf, Dieter Britz:
  Erratum to "High Order Spatial Discretisations in Electrochemical Digital Simulation. 2. Combination with the Extrapolation Algorithm": [Computers & Chemistry 25(2001) 205-214]. 509
  
• Jörg Strutwolf, Dieter Britz:
  High Order Spatial Discretisations in Electrochemical Digital Simulation. 2. Combination with the Extrapolation Algorithm. 511-520
  

Volume 25, Number 6, 2001

• Przemyslaw Sanecki:
  A Numerical Modelling of Voltammetric Reduction of Substituted Iodobenzenes Reaction Series. a Relationship Between Reductions in the Consecutive-mode Multistep System and a Multicomponent System. Determination of the Potential Variation of the Elementary Charge Transfer Coefficient. 521-539
  
• Chong-wei Chen, De-zhao Chen:
  Prior-knowledge-based Feedforward Network Simulation of True Boiling Point Curve of Crude Oil. 541-550
  
• Lijun Dong, Aixia Yan, Xingguo Chen, Hongping Xu, Zhide Hu:
  Research and Prediction of Coordination Reactions Between CPA-mA and Some Metal Ions using Artificial Neural Networks. 551-558
  
• Andrzej J. Goraczko, Jacek A. Szymura:
  Multi-isotopic Modelling of Mass Spectra: A Procedure for Verification of the Fragmentation Hypothesis for the Organometallic and Coordination Compounds. 559-568
  
• Sandi Klavzar, Aleksander Vesel, Petra Zigert, Ivan Gutman:
  Binary Coding of Kekulé Structures of Catacondensed Benzenoid Hydrocarbons. 569-575
  
• Gordon G. Cash:
  Polynomial Expressions for the Hyper-Wiener Index of Extended Hydrocarbon Networks. 577-582
  
• J. Rajesh, Kapil Gupta, Hari Shankar Kusumakar, Vaidyanathan K. Jayaraman, Bhaskar D. Kulkarni:
  Dynamic Optimization of Chemical Processes using Ant Colony Framework. 583-595
  
• Xuefeng Yan, Dezhao Chen, Yaqiu Chen, Shangxu Hu:
  SOM Integrated with CCA for the Feature Map and Classification of Complex Chemical Patterns. 597-605