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ORCIDComputers & 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 - Daren Zhang:
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
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