New computer algorithm

These devices allow utilizing new computational algorithms based on quantum superposition of states, allowing simultaneous representing many different numbers (so-called quantum computation). In a quantum computer information is loaded as a string of qubits (quantum mechanical representation of bits), which are quantum objects that can occupy different quantum states. A material implementation of qubits requires finding a medium, which can keep superpositional states from the destruction by interaction with the... 

S. M. Auerbach and C. Leforestier, A new computational algorithm for Green s functions Fourier transform of the Newton polynomial expansion, Comp. Phys. Comm. 78 55 (1993). 

Phoenix and Heidemann developed a new computer algorithm, based on the work of Michelsen and Koak, to calculate the cloud-point and the shadow curve of polydisperse polymer solutions in the framework of continuous thermodynamics using the Sanchez-Lacombe equation of state. The method was tested with (hexane + poly ethene) and (ethene+ polyethene). To describe... 

Fig. 7. Eigenmeasure V2 of the Frobenius-Perron operator to the second largest eigenvalue A2 = 0.9963 for the test system (15) with 7 = 3. iV2 was computed via our new subdivision algorithm (cf. Section 4).

Monte Carlo calculations are somewhat similar to the molecular (or Langevin) dynamics calculations discussed earlier. All function by repeated application of a computational algorithm that generates a new configuration from the current configuration. The... 

As computing capabiUty has improved, the need for automated methods of determining connectivity indexes, as well as group compositions and other stmctural parameters, for existing databases of chemical species has increased in importance. New naming techniques, such as SMILES, have been proposed which can be easily translated to these indexes and parameters by computer algorithms. Discussions of the more recent work in this area are available (281,282). SMILES has been used to input Contaminant stmctures into an expert system for aquatic toxicity prediction by generating LSER parameter values (243,258). 

Due to the analogous behavior of the and [n] equations, E and E2 values can be obtained experimentally by using directly the Hamielec, GPCV2 or GPCV3 computer algorithms.(i) (In our case these approaches were available on computer and no new programming was required.) The applicable equations are the following ... 

Another aspect of quantum chemical activity which we connect with group 1 is the formal elaboration of new approaches. At the beginning of the "computational era" (i.e. 30 years ago) there has been a blossoming of new formulations and new approaches which have given origin to to computer algorithms constituting the basic structure of today in-depth... 

As it has been shown in this chapter knowing the concentrations of chemicals in the environment is a key aspect in order to carry out meaningful hazard and risk assessment studies. Predicting concentrations of chemicals can serve as a quick and robust way to produce an acceptable screening level assessment however if further precision is desired, the complexity of real environmental scenarios can make it a cumbersome and unaffordable task. Models improvement requires not only refining their computation algorithms but also and more important, implementing new inputs and processes in order to better describe real scenarios. 

By a comparison of the new evolutionary algorithm s performance with state-of-the-art solvers for a real-world scheduling problem it was found that the new algorithm shows a competitive performance. In contrast to the other algorithms the evolutionary algorithm was able to provide relatively good solutions in short computation times. 

Miller, D. W. (2001) Results of a new classification algorithm combining K nearest neighbors and recursive partitioning../. Chem Inf. Comput. Sci. 41, 168-175. 

The third solution to the problem may be found in the use of more efficient computers, algorithms and computational methods. For instance, if segmentation of the parameter space (linear interpolation) is used, large parts of the retention surfaces and hence of the response surface may remain unaltered when a new data point is added to the existing set. The use of simple model equations instead of linear segmentation may also be more efficient from a computational point of view. However, such simple equations may only be used for the description of the retention behaviour in a limited number of cases and if the model equations become more complex the advantage quickly disappears. For example, d Agostino et al. used up to sixth order polynomial equations [537] and their procedure also led to excessive calculation times. 

DA Pearlman, MA Murcko (1993) CONCEPTS New dynamic algorithm for de novo drug suggestion, J Comput Chem 14( 10) 1184—1193... 

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