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ORCIDComputers & Chemistry, Volume 18
Volume 18, Number 1, March 1994
- Adam Voelkel
:
Structural Descriptors in Organic Chemistry - New Topological Parameter Based on Electrotopological State of Graph Vertices. 1-4 - Ludovic Mouron, Stephane Grandjean, Jean-Jacques Legendre, Gérard Picard:
A New Method for the Structural Modelling of Disordered Compounds - application to Molten NaCl. 5-11 - F. T. Chau, Kin Y. Tam:
Application of the Fast Fourier Transform Method for Compression of Spectral Data Obtained From a Photodiode Array Spectrophotometer. 13-20 - Jaroslava Hlavácová, Peter Sevcík:
Numerical Study of Concentration Fluctuations and Stirring Effects in a Batch Reactor. 21-25 - Alfonso Niño, Camelia Muñoz-Caro:
Computation of Kinetic Constants for Large Range Internal Motions in Molecules. 27-32 - Hui-Hsien Chou, James A. Reggia, Rafael Navarro-Gonzalez, Jayoung Wu:
An Extended Cellular Space Method for Simulating Autocatalytic Oligonucleotides. 33-43 - Tamás Turányi:
Parameterization of Reaction Mechanisms Using Orthonormal Polynomials. 45-54 - Carlos Vega, Santiago Lago:
A Fast Algorithm to Evaluate the Shortest Distance Between Rods. 55-59 - S. Bhattacharjee, Purnendu K. Dasgupta:
Molecular Property Correlation in Alkanes with Geometric Volume. 61-71 - Bjørg N. Cyvin, Jon Brunvoll, Sven J. Cyvin:
Isomers of Polycyclic Conjugated Hydrocarbons with Arbitrary Ring Sizes - Part II. 73-79 - B. G. Derendyaev, Konstantin S. Lebedev, S. A. Nekhoroshev, S. P. Kirshansky:
Computer-aided Determination of Microfragmentary Composition of Organic Molecule by Mass-, and 1H- and 13C-NMR Spectra. 81-88
Volume 18, Number 2, June 1994
- Paul C. Yates, Anna K. Marsden:
A Modified MM2 Program for Molecular Mechanics Calculations on Coordination Compounds. 89-94 - Zhong Heng Yu:
Quantitative Perturbational Molecular Orbital Analysis of the Conformational Preference of Aniline Molecule and Its Intramolecular Force. 95-102 - Li-Xian Sun, Yu-Long Xie, Xin-Hua Song, Ji-Hong Wang, Ru-Qin Yu:
Cluster Analysis by Simulated Annealing. 103-108 - Shinsaku Fujita:
Typesetting Structural Formulae with the Text Formatter TeX/LaTeX. 109-116 - Ramon Carbó, Emili Besalú:
Definition, Mathematical Examples and Quantum Chemical Applications of Nested Summation Symbols and Logical Kronecker Deltas. 117-126 - Carlos B. Lucasius, Gerrit Kateman:
Gates Towards Evolutionary Large-scale Optimization: A Software-oriented Approach to Genetic Algorithms - I. General Perspective. 127-136 - Carlos B. Lucasius, Gerrit Kateman:
Gates Towards Evolutionary Large-scale Optimization: A Software-oriented Approach to Genetic Algorithms - II. Toolbox Description. 137-156 - J. R. M. Smits, Willem J. Melssen, G. J. Daalmans, Gerrit Kateman:
Using Molecular Representations in Combination with Neural Networks. a Case Study: Prediction of the HPLC Retention Index. 157-172 - Ovanes G. Mekenyan, Stoyan Karabunarliev, Julian M. Ivanov, Dimitar N. Dimitrov:
A New Development of the Oasis Computer System for Modeling Molecular Properties. 173-187 - Stoyan Karabunarliev, Julian M. Ivanov, Ovanes G. Mekenyan:
Coding of Chemical Structures Based on a Line Notation. 189-193 - João B. Marques Novo, Francisco B. T. Pessine:
A Computer Program for the Simulation of Boxcar Integrator, Averager System in Luminescence Decay Kinetic Experiments. 195-197 - Yong L. Xiao, Donald E. Williams:
Game: Genetic Algorithm for Minimization of Energy, an Interactive Program for Three-dimensional Intermolecular Interactions. 199-201
Volume 18, Number 3, September 1994
- James W. Fickett:
Inferring Genes From Open Reading Frames. 203-205 - David S. Greenberg, Sorin Istrail:
The Chimeric Mapping Problem: Algorithmic Strategies and Performance Evaluation on Synthetic Genomic Data. 207-220 - Pavel A. Pevzner:
Rearrangements of DNA Sequences and SBH. 221-223 - Patrick Argos, Ruben Abagyan:
The Protein Folding Problem: Finding a Few Minimums in a Near Infinite Space. 225-231 - Jaap Heringa:
The Evolution and Recognition of Protein Sequence Repeats. 233-243 - Kerr Hatrick, William R. Taylor:
Sequence Conservation and Correlation Measures in Protein Structure Prediction. 245-249 - Volker Brendel, Samuel Karlin:
Applications of Statistical Criteria in Protein Sequence Analysis: Case Study of Yeast RNA Polymerase II Subunits. 251-253 - Chip Lawrence:
Toward the Unification of Sequence and Structural Data for Identification of Structural and Functional Constraints. 255-258 - Mark Borodovsky, Anatoly Peresetsky:
Deriving Non-homogeneous DNA Markov Chain Models by Cluster Analysis Algorithm Minimizing Multiple Alignment Entropy. 259-267 - John C. Wootton:
Non-globular Domains in Protein Sequences: Automated Segmentation Using Complexity Measures. 269-285 - Jean-Michel Claverie:
Some Useful Statistical Properties of Position-weight Matrices. 287-294 - Peter Schuster, Peter F. Stadler:
Landscapes: Complex Optimization Problems and Biopolymer Structures. 295-324 - Richard Gordon:
Evolution Escapes Rugged Fitness Landscapes by Gene Or Genome Doubling: the Blessing of Higher Dimensionality. 325-331 - Natalie K. Björklund, Richard Gordon:
Surface Contraction and Expansion Waves Correlated with Differentiation in Axolotl Embryos - I. Prolegomenon and Differentiation During Invagination Through the Blastopore, As Shown by the Fate Map. 333-345 - Robert Rosen:
What Is Biology?. 347-352 - Richard Wesley Hamming:
Science Is in the Eye of the Beholder. 353-357 - Andrzej K. Konopka:
Computational Experiments in Molecular Biology: Searching for the 'Big Picture'.
Volume 18, Number 4, December 1994
- F. T. Chau, B. Cheung, Kin Y. Tam, L. K. Li:
Application of a Bi-directional Associative Memory (BAM) Network in Computer Assisted Learning in Chemistry. 359-362 - Zhong Heng Yu:
Quantitative Perturbational Molecular Orbital Analysis of the Conformational Preference of the Aniline Molecule and Its Intramolecular Force (II). 363-369 - Karl Nedwed, Karl Gatterer, Harald Paulson Fritzer:
SYMAPPS 1.0: A Software Packet for Group Theoretical Applications to Molecular Symmetry. 371-376 - Luis Fernández Pacios:
ARVOMOL/CONTOUR: Molecular Surface Areas and Volumes on Personal Computers. 377-385 - Roman Wojsz, Ryszard Mikulski:
A Microcomputer Program for the Determination of the Structural Parameters of Microporous Solids. 387-390 - Xin-Hua Song, Min Xiao, Ru-Qin Yu:
Artificial Neural Networks Applied to Classification of Mutagenic Activity of Nitro-substituted Polycyclic Aromatic Hydrocarbons. 391-396 - Søren Balling Engelsen, Jesper Fabricius, Kjeld Rasmussen:
Interactive Graphical Optimization of Potential Energy Function Parameters in the Consistent Force Field. 397-403 - Enrico Cavalli, Roberto Cammi:
SYMMETRY: A Computer Program for the Analysis of the Distortions of the MX6(Oh) and MXa(Td) Complexes in Crystalline Environments. 405-411 - Camelia Muñoz-Caro, Alfonso Niño:
Vibrational Energy Levels and Vibronic Structure of Electronic Spectra in Molecules with Large Amplitude Motions. 413-417 - S. Bhattacharjee:
Haloethanes, Geometric Volume and Atomic Contribution Method. 419-429 - Ante Graovac:
The Eighth Dubrovnik MATH/CHEM/COMP International Course and Conference and the First Croatian Meeting on Fullerenes. 431 - Øyvind Edvardsen:
CLIFF: A Command-line File Specification Front-end to Unix Programs. Application to AMBER 4. 433-434 - Nenad Trinajstic:
Chemical Nomenclatures and the Computer. 435-436 - Barry K. Lavine:
Chemometrics for Analytical Chemistry, Vol I: PC-Aided Statistical Data Analysis. 437 - John De Catrel:
Practical Computer Vision in C. 437-438
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