Computers & Chemistry, Volume 17

Volume 17, Number 1, 1993

• Simon K. Kearsley:
  A Quick Robust Method for Assigning a Kekulé Structure. 1-10
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• F. T. Chau, Kin Y. Tam, K. S. Lau, K. H. Wong:
  A Computer-based Trigger System for a Laser Induced Plasma Spectrometer. 11-17
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• Ulrike Seebacher, Michael Ramek:
  Integral Re-use in the Numerical Calculation of Vibrational Frequencies in Ab Initio SCF Programs. 19-20
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• Laszlo L. Stachó, Miklós I. Bán:
  Procedure for Determining Dynamically Defined Reaction Path. 21-25
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• Edward N. Trifonov:
  Gene Splicing: Spatial Separation of Overlapping Messages. 27-31
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• Amnon Birenzvige, Larry M. Sturdivan, George R. Famini, P. N. Krishnan:
  Estimating Physical Properties of Chemical Compounds: Problem Revisited. 33-47
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• André G. Michel, Catherine Jeandenans:
  Multiconformational Investigations of Polypeptidic Structures, Using Clustering Methods and Principal Components Analysis. 49-59
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• Arne Lüchow, Heinz Kleindienst:
  Stable, Efficient Algorithm for Selected Eigenvalues and Eigenvectors of the General Symmetric Eigenproblem. 61-66
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• Kim Palmö, Lars-Olof Pietilä, Samuel Krimm:
  Optimization of Parameters of Nonbonded Interactions in a Spectroscopically Determined Force Field. 67-72
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• H. Collazo-Lopez, Manfred Koch, William T. Cooper:
  Mathematical Correction for Variable T1H Relaxation of Overlapping Signals in Solid State 13C Cross Polarization NMR Spectroscopy. 73-79
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• Bastiaan Van De Graaf, Erik De Vos Burchart:
  Simplification and Acceleration of Crystal Energy Calculations under Constant Pressure. 81
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• Gustavo Daniel Barrera, Alicia Batana:
  Thermal Expansion and Third Order Elastic Constants of FCC Metals. 83-90
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• Scott Elliott, Richard P. Turco, Mark Z. Jacobson:
  Tests on Combined Projection/forward Differencing Integration for Stiff Photochemical Family Systems at Long Time Step. 91-102
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• Joseph Chrastil:
  Determination of the First-order Consecutive Reversible Reaction Kinetics. 103-106
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• Leslie Glasser:
  Molecular Geometry and Substituent Generation: A Mathcad Program. 107-108
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• Ján Mikulás Lisý:
  Data Fitting in the Chemical Sciences, by the Method of Least Squares : by PETER GANS. Wiley, New York (1992). ISBN 0-471-93412-7; 258 Pp. Including Index and Contents. 109
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• Thomas R. Hagadone:
  Chemical Structure Systems: Computational Techniques for Representation, Searching, and Processing of Structural Information : Edited by Janet E. Ash, Wendy A. Warr, Peter Willett, Ellis Horwood, New York (1991). ISBN 0-13-126699-3, 351 Pp. 109-110
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• Thomas Pierce:
  Artificial Intelligence in Chemistry-structure Elucidation and Simulation of Organic Reactions : by Z. HIPPE. Elsevier, Amsterdam (1991). ISBN 0-444-98746-0, 278 + Xii Pp. 110-111
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Volume 17, Number 2, 1993

• Michael Gribskov:
  A Mechanistic View of Proteins and Their Sequences. 113-116
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• William R. Taylor:
  Protein Structure Prediction From Sequence. 117-122
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• Mark Borodovsky, James D. McIninch:
  GENMARK: Parallel Gene Recognition for Both DNA Strands. 123-133
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• Peter Salamon, John C. Wootton, Andrzej K. Konopka, Lars Kai Hansen:
  On the Robustness of Maximum Entropy Relationships for Complexity Distributions of Nucleotide Sequences. 135-148
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• John C. Wootton, Scott Federhen:
  Statistics of Local Complexity in Amino Acid Sequences and Sequence Databases. 149-163
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• James J. Murtagh Jr.:
  The Multigene Families of Guanine Nucleotide-binding Proteins: Evolutionary and Computational Analysis. 165-175
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• Jonathan D. Blake, Richard D. Blake:
  The Use of Multi-dimensional Scaling to Investigate Similarities Between Non-random Oligonucleotide Frequencies in Introns and Exons. 177-184
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• George I. Bell, David C. Torney:
  Repetitive DNA Sequences: Some Considerations for Simple Sequence Repeats. 185-190
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• Jean-Michel Claverie, David J. States:
  Information Enhancement Methods for Large Scale Sequence Analysis. 191-201
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• Douglas L. Brutlag, Jean-Pierre Dautricourt, Ron Diaz, Jeff Fier, Bruce Moxon, Richard Stamm:
  BLAZE^TM: An Implementation of the Smith-Waterman Sequence Comparison Algorithm on a Massively Parallel Computer. 203-207
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• George S. Michaels, Ronald Taylor, Ray Hagstrom, Morgan Price, Ross A. Overbeek:
  Searching for Genomic Organizational Motifs: Explorations of the Escherichia Coli Chromosome. 209-217
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• Cathy H. Wu:
  Classification Neural Networks for Rapid Sequence Annotation and Automated Database Organization. 219-227
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• Andrzej K. Konopka:
  Computational Molecular Biology: From Sequence Research to Software Development.
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Volume 17, Number 3, 1993

• Peter Otto, Herbert A. Früchtl:
  Parallelization and Vectorization of Quantum Mechanical Methods - I. Integral Program for Polymers and Molecules. 229-239
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• Ülo Haldna, Marina Grebenkova:
  Evaluation of Different Factor Analytical Methods for Estimation of PKBH+, Solvation Parameter Values of 2-hydroxybenzoic Acid. 241-243
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• Zdenko A. Tomasic:
  UBMBPT - unrestricted Hartree - Fock Many-body Perturbation Theory Program in C. 245-256
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• Gabriel J. Buist, Alex J. Hagger, Brendan J. Howlin, John R. Jones, M. J. Parker, J. M. Barton, William W. Wright:
  Kinetic and Computer Modelling of Epoxy Resin Cure. 257-263
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• Hans Dolhaine, J. Föll:
  GTT - A Group Theory Trainer. 265-269
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• Darko Babic, Nenad Trinajstic:
  Pyracylene Rearrangement Classes of Fullerene Isomers. 271-275
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• Jindrich Leitner, Petr Vonka, Vladimír Glaser:
  Program for the Calculation, Construction of Isothermal Phase Stability Diagrams. 277-281
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• Lionello Pogliani:
  Molecular Connectivity Model for Determination of T₁ Relaxation Times of alpha-carbons of Amino Acids and Cyclic Dipeptides. 283-286
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• Ryszard Wojnecki, Piotr Modrak:
  Calculation of Two-center Integrals Between Slater-type Orbitals. 287-290
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• Jon Brunvoll, Bjørg N. Cyvin, Sven J. Cyvin:
  Isomers of Polycyclic Conjugated Hydrocarbons with Arbitrary Ring Sizes: Generation and Enumeration. 291-296
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• George D. Byrne, Anthony M. Dean:
  The Numerical Solution of Some Kinetics Models with VODE and CHEMKIN II. 297-302
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• Xin-Hua Song, Zhuo Chen, Ru-Qin Yu:
  Artificial Neural Networks Applied to Odor Classification for Chemical Compounds. 303-308
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• Alicia Batana, Alejandro Castillo, Ricardo Fracchia:
  Calculation of the Strain Derivatives of the Static Dielectric Constant Within the Framework of the Exchange Charge Model Using Different Short Range Potential Forms. 309-318
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• Sheng Dai:
  Application of a New Rotation Matrix in Dynamic Solid State ESR and NMR Lineshape Simulation. 319-321
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• David Moncrieff, Stephen Wilson:
  Performance of IBM RISC 6000 Workstations in Electron Correlation Calculations. 323-325
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• Timothy C. Stoner, Vincent M. Miskowski, Michael D. Hopkins:
  Franck-Condon Analyses on a Personal Computer: Quadratic Coupling, Linear Coupling, and Line Broadening. 327-329
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• Xiang-Jun Lu, Shao-Fan Lin, Jin-Bei Zhang:
  Algorithm for Rapid Retrieval of Elemental Information. 331-333
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• U. Mayer, F. Danzinger:
  Computer Assisted Analysis of Complex Infrared Absorption Spectra. 335-336
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• Jure Zupan:
  Practical Curve Fitting and Data Analysis (Software and Self-Instruction for Scientists and Engineers). 337
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• Marko Perdih:
  The Data Handbook: A Guide to Understanding the Organisation and Visualisation of Technical Data. 337-338
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• David C. Arney:
  Recent Developments in Numerical Methods and Software for ODEs/DAEs/PDEs. 338-339
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Volume 17, Number 4, 1993

• José A. Murillo Pulgarín, Aurelia Alañón Molina:
  FTOTAL, a Program to Process Total Luminescence Spectra. 341-354
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• Leslaw K. Bieniasz:
  ELSIM - A PC Program for Electrochemical Kinetic Simulations. Version 2.0 - solution of the Sets of Kinetic Partial Differential Equations in One-dimensional Geometry, Using Finite Difference, Orthogonal Collocation Methods. 355-368
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• Denise L. G. Fromanteau, Jean Pierre Gastmans, Sandra A. Vestri, Vicente de Paulo Emerenciano, João H. G. Borges:
  A Constraints Generator in Structural Determination by Microcomputer. 369-378
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• David Moncrieff, Stephen Wilson:
  A Comparison of Autotasking and Macrotasking in a Quantum Chemical Application Program on a Cray Y-MP Computer. 379-381
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• S. Bhattacharjee:
  Geometric Volume and New Refrigerants - I. Halomethanes. 383-388
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• Peter Senn:
  Coincidence Analysis of High-resolution Molecular Spectra. 389-399
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• A. Kasi Viswanathan, Anish Bhavsar, Partha Raghunathan:
  A Versatile PC Interface for Upgrading Data Storage/transfer Rates of FT-NMR Spectrometers. 401-404
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• Nenad Trinajstic:
  Topics in Current Chemistry 166: Computer Chemistry. 405-406
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• Franklin B. Brown:
  Methods in Computatiomal Molecular Physics, NATO ASI Series B: Physics Vol. 293. 406-407
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