Computers & Chemistry, Volume 17
Volume 17, Number 1, 1993
Simon K. Kearsley: A Quick Robust Method for Assigning a Kekulé Structure. 1-10- 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
- Ulrike Seebacher, Michael Ramek: Integral Re-use in the Numerical Calculation of Vibrational Frequencies in Ab Initio SCF Programs. 19-20
- Edward N. Trifonov: Gene Splicing: Spatial Separation of Overlapping Messages. 27-31
- Amnon Birenzvige, Larry M. Sturdivan, George R. Famini, P. N. Krishnan: Estimating Physical Properties of Chemical Compounds: Problem Revisited. 33-47
- André G. Michel, Catherine Jeandenans: Multiconformational Investigations of Polypeptidic Structures, Using Clustering Methods and Principal Components Analysis. 49-59
- Arne Lüchow, Heinz Kleindienst: Stable, Efficient Algorithm for Selected Eigenvalues and Eigenvectors of the General Symmetric Eigenproblem. 61-66
- Kim Palmö, Lars-Olof Pietilä, Samuel Krimm: Optimization of Parameters of Nonbonded Interactions in a Spectroscopically Determined Force Field. 67-72
- 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
- Bastiaan Van De Graaf, Erik De Vos Burchart: Simplification and Acceleration of Crystal Energy Calculations under Constant Pressure. 81
- Gustavo Daniel Barrera, Alicia Batana: Thermal Expansion and Third Order Elastic Constants of FCC Metals. 83-90
- 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
- Joseph Chrastil: Determination of the First-order Consecutive Reversible Reaction Kinetics. 103-106
- Leslie Glasser: Molecular Geometry and Substituent Generation: A Mathcad Program. 107-108
- 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
- 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
- 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
Volume 17, Number 2, 1993
- Michael Gribskov: A Mechanistic View of Proteins and Their Sequences. 113-116
- William R. Taylor: Protein Structure Prediction From Sequence. 117-122
- Mark Borodovsky, James D. McIninch: GENMARK: Parallel Gene Recognition for Both DNA Strands. 123-133
- 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
- John C. Wootton, Scott Federhen: Statistics of Local Complexity in Amino Acid Sequences and Sequence Databases. 149-163
- James J. Murtagh Jr.: The Multigene Families of Guanine Nucleotide-binding Proteins: Evolutionary and Computational Analysis. 165-175
- 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
- George I. Bell, David C. Torney: Repetitive DNA Sequences: Some Considerations for Simple Sequence Repeats. 185-190
- Jean-Michel Claverie, David J. States: Information Enhancement Methods for Large Scale Sequence Analysis. 191-201
- Douglas L. Brutlag, Jean-Pierre Dautricourt, Ron Diaz, Jeff Fier, Bruce Moxon, Richard Stamm: BLAZETM: An Implementation of the Smith-Waterman Sequence Comparison Algorithm on a Massively Parallel Computer. 203-207
- 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
- Cathy H. Wu: Classification Neural Networks for Rapid Sequence Annotation and Automated Database Organization. 219-227
- Andrzej K. Konopka: Computational Molecular Biology: From Sequence Research to Software Development.
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
- Ülo Haldna, Marina Grebenkova: Evaluation of Different Factor Analytical Methods for Estimation of PKBH+, Solvation Parameter Values of 2-hydroxybenzoic Acid. 241-243
- Zdenko A. Tomasic: UBMBPT - unrestricted Hartree - Fock Many-body Perturbation Theory Program in C. 245-256
- 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
- Jindrich Leitner, Petr Vonka, Vladimír Glaser: Program for the Calculation, Construction of Isothermal Phase Stability Diagrams. 277-281
- Lionello Pogliani: Molecular Connectivity Model for Determination of T1 Relaxation Times of alpha-carbons of Amino Acids and Cyclic Dipeptides. 283-286
- Ryszard Wojnecki, Piotr Modrak: Calculation of Two-center Integrals Between Slater-type Orbitals. 287-290
- Jon Brunvoll, Bjørg N. Cyvin, Sven J. Cyvin: Isomers of Polycyclic Conjugated Hydrocarbons with Arbitrary Ring Sizes: Generation and Enumeration. 291-296
- George D. Byrne, Anthony M. Dean: The Numerical Solution of Some Kinetics Models with VODE and CHEMKIN II. 297-302
- Xin-Hua Song, Zhuo Chen, Ru-Qin Yu: Artificial Neural Networks Applied to Odor Classification for Chemical Compounds. 303-308
- 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
- Sheng Dai: Application of a New Rotation Matrix in Dynamic Solid State ESR and NMR Lineshape Simulation. 319-321
- David Moncrieff, Stephen Wilson: Performance of IBM RISC 6000 Workstations in Electron Correlation Calculations. 323-325
- 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
- Xiang-Jun Lu, Shao-Fan Lin, Jin-Bei Zhang: Algorithm for Rapid Retrieval of Elemental Information. 331-333
- Jure Zupan: Practical Curve Fitting and Data Analysis (Software and Self-Instruction for Scientists and Engineers). 337
- Marko Perdih: The Data Handbook: A Guide to Understanding the Organisation and Visualisation of Technical Data. 337-338
- David C. Arney: Recent Developments in Numerical Methods and Software for ODEs/DAEs/PDEs. 338-339
Volume 17, Number 4, 1993
- José A. Murillo Pulgarín, Aurelia Alañón Molina: FTOTAL, a Program to Process Total Luminescence Spectra. 341-354
- 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
- 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
- David Moncrieff, Stephen Wilson: A Comparison of Autotasking and Macrotasking in a Quantum Chemical Application Program on a Cray Y-MP Computer. 379-381
- S. Bhattacharjee: Geometric Volume and New Refrigerants - I. Halomethanes. 383-388
- Peter Senn: Coincidence Analysis of High-resolution Molecular Spectra. 389-399
- A. Kasi Viswanathan, Anish Bhavsar, Partha Raghunathan: A Versatile PC Interface for Upgrading Data Storage/transfer Rates of FT-NMR Spectrometers. 401-404
- Nenad Trinajstic: Topics in Current Chemistry 166: Computer Chemistry. 405-406
- Franklin B. Brown: Methods in Computatiomal Molecular Physics, NATO ASI Series B: Physics Vol. 293. 406-407
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