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
- Stephen Wilson, David Moncrieff: On 'Infinite Basis Set Limits' in Molecular Electronic Structure Calculations. 109-115
Volume 25, Number 2, 2001
- 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
- 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
- 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
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