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ORCIDComputers & 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 - László L. Stachó, Miklós I. Bán:
Procedure for Determining Dynamically Defined Reaction Path. 21-25 - 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 C. 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 - Hans Dolhaine, J. Föll:
GTT - A Group Theory Trainer. 265-269 - Darko Babic, Nenad Trinajstic:
Pyracylene Rearrangement Classes of Fullerene Isomers. 271-275 - 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 - U. Mayer, F. Danzinger:
Computer Assisted Analysis of Complex Infrared Absorption Spectra. 335-336 - 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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