Optimization simultaneous

Yee, T. F., and Grossmann, I. E., A Simultaneous Optimization Approach for the Synthesis of Heat Exchanger Networks, Paper 81d, Annual AIChE Meeting, Washington, 1988. 

These methods, which probably deserve more attention than they have received to date, simultaneously optimize the positions of a number of points along the reaction path. The method of Elber and Karpins [91] was developed to find transition states. It fiimishes, however, an approximation to the reaction path. In this method, a number (typically 10-20) equidistant points are chosen along an approximate reaction path coimecting two stationary points a and b, and the average of their energies is minimized under the constraint that their spacing remains equal. This is obviously a numerical quadrature of the integral s f ( (.v)where... 

Werner H-J and Meyer W 1981 A quadratically convergent MCSCF method for the simultaneous optimization of several states J. Chem. Phys 74 5794... 

Moreover, multivariate optimization, the simultaneous optimization of several properties, will increasingly come into focus. A drug should have high selectivity in binding to different receptors and minimal toxicity, good solubility and penetration, and so on. A hair color should have a brilliant shine, be absorbed well, not be washed out, not damage the hair, not be toxic, and be stable under sunlight, etc. 

The simultaneous optimization of the LCAO-MO and Cl coefficients performed within an MCSCF calculation is a quite formidable task. The variational energy functional is a quadratic function of the Cl coefficients, and so one can express the stationary conditions for these variables in the secular form ... 

The suitabihty of these chromophores rests in large measure in being able to simultaneously optimize three properties (electrochemical potentials,... 

As stated earlier, a commercially useful computational method must be fast, accurate, transferable, and interpretable. Logical steps one can take towards this goal are now presented. It is important to point out that under current resources, these four criteria cannot be simultaneously optimized. With current computational capabilities, the most complete theoretical description of protein-ligand interactions (which may involve many-body terms) cannot... 

Takahara J, Takayama K, Nagai T. Multi-objective simultaneous optimization technique based on an artificial neural network in sustained release formulations. 

Wu P-C, Obata Y, Fijukawa M, Li CJ, Higashiyama K, Takayama K. Simultaneous optimization based on artificial neural networks in ketoprofen hydrogel formula containing o-ethyl-3-burylcyclohexanol as a percutaneous absorption enhancer. J Pharm Sci 2001 90 1004-14. 

Yee TF, Grossmann IE and Kravanja Z (1990) Simultaneous Optimization Models for Heat Integration -1. Area and Energy Targeting of Modeling of Multi-stream Exchangers, Comp Chem Eng, 14 1151. 

The first four facets are rotationally equivalent to each other as are the final four. The two sets are related by reflectional symmetry to each other. When a chiral adsorbate, for example, S-lysine, is used, the reflectional symmetry is no longer valid and only rotationally equivalent facets should be formed. This was demonstrated elegantly by Zhao with STM [53], The driving force for facet formation is proposed to be a three-point interaction involving the carboxylate group, the a-amino group, and the amino-terminated side chain. The simultaneous optimization of adsorbate-adsorbate and adsorbate-substrate interactions determines the stereochemistry of the facet. 

This procedure corresponds to a full Cl (i.e. including all possible excitations) within a restricted set of occupied and virtual MOs (called die active space , hence the CAS acronym). In addition, die AO coefficients in die one-electron MOs are simultaneously optimized, such that these eventually represent an optimal basis set for the given CL... 

While short-term scheduling problems are important by themselves, they rarely arise in isolation, but they have to be considered as part of a production planning problem. Thus, the integration and simultaneous optimization of planning and scheduling so as to achieve consistency and optimality remains a major outstanding problem. 

Duran, M. A. and I. E. Grossmann. Simultaneous Optimization and Heat Integration of Chemical Processes. AIChE J 32 123-138 (1986). 

Yee, T. F. I. E. Grossmann and Z. Kravanja. Simultaneous Optimization Models for Heat Integration—I. Area and Energy Targeting and Modeling of Multistream Exchangers. Comput Chem Eng 14 1165-1183 (1990). 

An example of a multireference technique is the multiconfigurational SCF (MCSCF) approach, where the wave function is obtained by simultaneously optimizing both the molecular orbitals and the configuration coefficients, thereby blending the different resonance structures together. [28] Historically, the MCSCF approach has been used extensively to provide qualitatively accurate representations of surfaces however, this method still suffers two primary drawbacks (1) the ambiguous choice of configurations and (2) the lack of dynamical correlation. 

A major challenge in VLS is the appropriate treatment of ionization and tau-tomerization statuses in the input data. Currently there are no software that is able to deal the required corrections automatically [47]. Another utmost dispute remains the simultaneous optimization of both binding affinity and pharmacokinetic properties [39, 46, 48]. 

FIGURE 7 Simultaneous optimization of gradient time (t ) and buffer concentration resolution map and chromatogram. 

By simultaneous optimization of the percent organic modifier in the eluent and the column temperature to keep the retention factors fixed, very efficient, ultrafast separation can be achieved. The researchers conclude that for fast separations, the relationship between retention, temperature, and volume fraction of organic modifier needs to be taken into account. As the temperature increases, a lower volume of organic modifier is needed to speed up HPLC. Therefore, a highly retentive column... 

Derringer, G., and Suich, R. (1980). Simultaneous optimization of several response variables.. Qual. 

Bourguignon, B., and Massart, D. L. (1991). Simultaneous optimization of several chromatographic performance goals using Derringer s desirability function.. Chromatogr. A 586, 11—20. 

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