Computational concept

N. L. Allinger, M. R. Imam, M. R. Frierson, Y. H. Yuh, and L. Schafer, The effect of electrone gativity on bond lengths in molecular mechanics calculations, in Mathematics and Computational Concepts in Chemistry, N. Trinajstic, London (1986), p. 8. 

If we are to discuss computer methods, we need some way of measuring the performance of an algorithm. We would like our code for molecules to be simple, natural, and easy to compute. Concepts like "simple" and "natural", although very important in any real-world cataloguing system, are difficult to define and quantify. We shall use a measure based on a machine s point of view, rather than on a human s. Though an algorithm good by such a measure may be unwieldy for human use, at best a method useful for machines will also be useful for people. At worst, such a measure provides a firm base for discussion of the merits of various methods. 

N. Trinajstic, Mathematics and Computational Concepts in Chemistry, Wiley, New York, 1986. 

M. Randid and D. J. Klein, "Mathematicaland Computational Concepts in Chemistry N. Trinajstic(ed.), Ellis Horwood Ltd., Chichester, England, pp. 274. 

L. Klasinc, H. Glisten and S. P. McGlynn in Mathematics and Computational Concepts in Chemistry (Ed. N. Trinajstic), Chapter 15, Ellis Horwood, Chicherster, 1986, p. 155. 

Application of Parallel Computing Concepts in Genetic Algorithms 87... 

The DE approach was shown [102] to be successful in establishing a good approximation of the disordered crystal structure of the perhydrotriphenylene/1-(4-nitrophenyl)piperazine inclusion compound [102], despite the considerable computational effort required for the simulation of diffuse scattering data. This application is also notable for the use of parallel computing concepts to exploit the implicit parallelism of evolutionary algorithms in order to increase computational efficiency. 

Bonchev, D., Mekenyan, O. and Balaban, A.T. (1986). Algorithms for Coding Chemical Compounds. In Mathematics and Computational Concepts in Chemistry (Trinajstic, N., ed.), Ellis Horwood, Chichester (UK), pp. 34-47. 

In addition, the experimental data obtained from the NLO chai acterization of the chromophores can be used to verify and improve computational concepts. Lite theory of NLO has been described thoroughly by Chemla and Zyss [7, 8], Prasad and Williams [9] which will be shortly summarized. 

Papazoglou, M.P. Service-oriented computing Concepts, characteristics and directions. In Proceedings of the 4 International Conference on Web Information Systems Engineering (WISE 2003), Rome, Italy, 10-12 December 2003, pp. 3-12. IEEE Computer Society Press, Los Alamitos (2003)... 

Rouvray D.F. (1986a) The role of the topological distance matrix in chemistry, in Mathematical and Computational Concepts in Chemistry (ed. N. Trinajstic), Fibs Horwood, Chichester, UK, pp. 295-306. 

Motoc, R. A. Dammkoehler, and G. R. Marshall, in Mathematical and Computational Concepts in Chemistry. N. Trinajstic, Ed., Ellis Horwood, Chichester 1986, pp. 222-257. Three-Dimensional Structure-Activity Relationships and Biological Receptor Mapping. 

Trinajstic N (Ed.) Mathematic and Computational Concepts in Chemistry, Ellis Horwood, Chichester, UK, 1986. 

H. Hosoya, in Mathematics and Computational Concepts tn Chemistry, (ed. N. Trinajstid), Horwood Publishers, Chichester, U.K. 1986,... 

King, R.B. In Mathematics and Computational Concepts In Chemistry Trinajstit, N., Ed Ellis Horwood Ltd. Chichester, England, 1986 pp 146-154. 

This book is divided into two parts. In Part 1 we will discuss parallel computer architectures as well as parallel computing concepts and terminology with a focus on good parallel program design and performance... 

This algorithm is schematically presented in Fig. 1. It will be detailed in the next sections by reviewing the basic conceptual and computational concepts invoked here and then illustrated by modeling chlorinated polycyclic aromatic hydrocarbons (Cl-PAHs) (Ml various species (Pimephales promelas and Rattus norvegicus). 

As opposed to application software, the requirements of system software are tied directly to the capabilities of the hardware platform. The requirements must deal with computer concepts such as hardware resources and interfaces. The software engineering of system software typically requires specialized knowledge such as transaction processing for databases or process scheduling for operating systems. 

Vol. 47 Advanced Computing Concepts and Techniques in Control Engineering. Edited by M. J. Denham and A. J. Laub. XI, 518 pages. 1988. 

Although the computational concepts underlying these types of statistically oriented analyses are not very challenging, they produced some important findings that correlated well with the chemical observations. For example, the observed differences in core stracture distributions between... 

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