Journal: Computers & Chemistry

Volume 25, Issue 6

521 -- 539Przemyslaw 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
541 -- 550Chong-wei Chen, De-zhao Chen. Prior-knowledge-based Feedforward Network Simulation of True Boiling Point Curve of Crude Oil
551 -- 558Lijun 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
559 -- 568Andrzej 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
569 -- 575Sandi Klavzar, Aleksander Vesel, Petra Zigert, Ivan Gutman. Binary Coding of Kekulé Structures of Catacondensed Benzenoid Hydrocarbons
577 -- 582Gordon G. Cash. Polynomial Expressions for the Hyper-Wiener Index of Extended Hydrocarbon Networks
583 -- 595J. Rajesh, Kapil Gupta, Hari Shankar Kusumakar, Vaidyanathan K. Jayaraman, Bhaskar D. Kulkarni. Dynamic Optimization of Chemical Processes using Ant Colony Framework
597 -- 605Xuefeng Yan, Dezhao Chen, Yaqiu Chen, Shangxu Hu. SOM Integrated with CCA for the Feature Map and Classification of Complex Chemical Patterns

Volume 25, Issue 5

429 -- 438Maria Carolina Monard, Jorge A. O. Bruno, Joaquina Faour, Alicia Batana. Pressure Dependence of Ionic Polarizabilities in Crystals
439 -- 445P. C. Chen, Jicheng Wu, S. C. Chen. Correlations Between Theoretical and Experimental Determination of Heat of Formation of Certain Aliphatic Nitro Compounds
447 -- 457Juan 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
459 -- 473Agustina 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
475 -- 482Xiaojun 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
483 -- 488Wojciech Okrasinski, María Isabel Parra Arévalo, Francisco Cuadros Blázquez. A New Numerical Procedure to Determine the VLE Curve
489 -- 498Thy-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
499 -- 508Juan 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
509 -- 0Jörg 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]
511 -- 520Jörg Strutwolf, Dieter Britz. High Order Spatial Discretisations in Electrochemical Digital Simulation. 2. Combination with the Extrapolation Algorithm

Volume 25, Issue 4

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

Volume 25, Issue 3

215 -- 222Shu Tao, Yi Wen, Aimin Long, Richard Dawson, Jun Cao, Fuliu Xu. Simulation of Acid-base Condition and Copper Speciation in the Fish Gill Microenvironment
223 -- 230William Kile Glunt, Tom L. Hayden. Improved Convergence and Speed for the Distance Geometry Program APA to Determine Protein Structure
231 -- 237Plamen N. Penchev, Kurt Varmuza. Characteristic Substructures in Sets of Organic Compounds with Similar Infrared Spectra
239 -- 243Chunsheng 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
245 -- 250Krystian Kubica. Monte Carlo Simulation Towards Ripple Phase Modelling
251 -- 259Hongqing Cao, Jingxian Yu, Lishan Kang, Hanxi Yang, Xinping Ai. Modeling and Prediction for Discharge Lifetime of Battery Systems using Hybrid Evolutionary Algorithms
261 -- 273Tom E. Simos, Paul Stefan Williams. Dissipative Exponentially-fitted Methods for the Numerical Solution of the Schrödinger Equation
275 -- 281Tom 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
283 -- 299S. Jyothi, Rajani R. Joshi. Protein Structure Determination by Non-parametric Regression and Knowledge-based Constraints
301 -- 307Jan Gorodkin, Bodil Søgaard, Hanne Bay, Hans Doll, Per Kølster, Søren Brunak. Recognition of Environmental and Genetic Effects on Barley Phenolic Fingerprints by Neural Networks
309 -- 310Andrew C. R. Martin. Modelling Molecular Structures, 2nd Ed, by Alan Hinchliffe, Wiley, 2000, ISBN 0-471-48993-X
311 -- 0M. 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)

Volume 25, Issue 2

117 -- 124C. Chen, J. C. Wu. Correlations Between Theoretical and Experimental Determination of Heat of Formation of Certain Aromatic Nitro Compounds
125 -- 133Xiaoyun 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
135 -- 144Tatiana Y. Zakharian, Shoshanna R. Coon. Evaluation of Spartan Semi-empirical Molecular Modeling Software for Calculations of Molecules on Surfaces: CO Adsorption on Ni(111)
161 -- 170Anders Broe Bendtsen, Peter Glarborg, Kim Dam-Johansen. Visualization Methods in Analysis of Detailed Chemical Kinetics Modelling
171 -- 176Jaan 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
177 -- 186Grzegorz Fic, Grzegorz Nowak. Implementation of Similarity Model in the CSB System for Chemical Reaction Predictions
187 -- 195Oliver Trapp, Volker Schurig. ChromWin - A Computer Program for the Determination of Enantiomerization Barriers in Dynamic Chromatography
197 -- 204Zhang Daren. QSPR Studies of PCBs by the Combination of Genetic Algorithms and PLS Analysis
205 -- 214Jörg Strutwolf, Dieter Britz. High Order Spatial Discretisations in Electrochemical Digital Simulation. 2. Combination with the Extrapolation Algorithm

Volume 25, Issue 1

1 -- 0Tom E. Simos. Preface
3 -- 13George Avdelas, Tom E. Simos. On Variable-step Methods for the Numerical Solution of Schrödinger Equation and Related Problems
15 -- 38Bernd Engels, Michael Hanrath, Christian Lennartz. Individually Selecting Multi-reference CI and Its Application to Biradicalic Cyclizations
39 -- 53Liviu Gr. Ixaru. Numerical Operations on Oscillatory Functions
55 -- 67Tatiana V. Levitina, Erkki J. Brändas. Angle Dependent Total Cross Sections and the Optical Theorem
69 -- 75Paul G. Mezey. Distributions and Averages of Molecular Conformations
77 -- 82Tom 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
83 -- 95J. A. Sturgeon, Ruth M. Thomas, Ian Gladwell. Solving a Singular DAE Model of Unconfined Detonation
97 -- 100Jesús Vigo-Aguiar. High Order Bessel Fitting Methods for the Numerical Integration of the Schrödinger Equation
101 -- 107Dave A. Voss, Abdul-Qayyum M. Khaliq. Parallel Rosenbrock Methods for Chemical Systems
109 -- 115Stephen Wilson, David Moncrieff. On Infinite Basis Set Limits in Molecular Electronic Structure Calculations