Potential-optimized

In the pseudobond method of Yang and coworkers [47] a pseudobond is formed with one free-valence atom with an effective core potential (optimized to reproduce the length and strength of the real bond). This core potential can be applied in Hartree-Fock and density functional calculations and is designed to be independent of the choice of the MM force field. 

These results also complement a series of PET studies by Nordstrom et al. (320) and Nyberg et al. (72), which support a potential optimal striatal D2 occupancy level. Thus, below 60% D2 occupancy, response may be suboptimal, and greater than 80% D2 occupancy may lead to increased EPS. 

The calculations reported in this paper and a related series of publications indicate that it is now quite feasible to obtain reasonably accurate results for phase equilibria in simple fluid mixtures directly from molecular simulation. What is the possible value of such results Clearly, because of the lack of accurate intermolecular potentials optimized for phase equilibrium calculations for most systems of practical interest, the immediate application of molecular simulation techniques as a replacement of the established modelling methods is not possible (or even desirable). For obtaining accurate results, the intermolecular potential parameters must be fitted to experimental results, in much the same way as parameters for equation-of-state or activity coefficient models. This conclusion is supported by other molecular-simulation based predictions of phase equilibria in similar systems (6). However, there is an important difference between the potential parameters in molecular simulation methods and fitted parameters of thermodynamic models. Molecular simulation calculations, such as the ones reported here, involve no approximations beyond those inherent in the potential models. The calculated behavior of a system with assumed intermolecular potentials is exact for any conditions of pressure, temperature or composition. Thus, if a good potential model for a component can be developed, it can be reliably used for predictions in the absence of experimental information. 

Bourasseau, E. Haboudou, M. Boutin, A. Fuchs, A.H. Ungerer, P. New optimization method for intermolecular potentials optimization of a new anisotropic united atoms potential for olefins prediction of equilibrium properties. J. Chem. Phys. 2003, 118, 3020-3034. 

In this chapter, we will give an overview of recent major advances in the design of ionic NLO materials. An understanding of the electronic origin of molecular NLO response is of fundamental scientific interest as well as a crucial component in the development of state-of-the-art NLO materials. Quantum chemical chromophore structure-NLO response analysis permits researchers to identify the electronic structure signature characteristic of enhanced macroscopic NLO response, and ultimately to design molecular structure with potentially optimal NLO susceptibilities. Many theoretical papers [65-80] have addressed the NLO response of ionic organic molecules. Here, we will also discuss the overview of the recent literature... 

Typically, three levels of heating conditions and pH values—low, moderate, and high—may be applied to screen for a potential optimal protocol of AR-IHC for a particular antigen of interest, as indicated in Table... 

In cellular assays, cell number, plating conditions, type of media, and passage number are just some of the potential optimization criteria... 

J. Echave and D. C. Clary (1992) Potential optimized discrete variable representation, Chem. Phys. Lett 190, pp. 225. 

Ideally, each component element can be deposited at a potential optimized separately, independent of the conditions used to deposit subsequent atomic layers in the cycle. In some cases this independence is nearly realized, as in the deposition of Te atomic layers (Fig. 11) discussed previously. A broad potential region (0.7 V) is evident in Fig. 11, where the thicknesses of 200-cycle CdTe deposits do not change appreciably as the Te deposition potential is adjusted. However, Te deposition is a relatively irreversible process... 

CoSMoS) and local (i.e., GROW and SpaGrOW) tools that are implemented in a funnel workflow. CoSMoS is based on metamodeMng that enables rough identification of potential optimal values, while either a gradient-based (GROW) or derivative-free (SpaGrOW) approach is used to refine the identified parameters. 

Mixing points and feed points used by critical CSTRs/DSRs must originate specifically from mixing lines on the AR boundary itself. This implies that there is no need to perform an exhaustive search for potential optimal mixing points for use in critical CSTRs and DSRs. Only a search for points on the AR boundary is required. 

In this section, we wish to briefly describe how a candidate AR, originally generated fi om continuous operation, may be transformed into an equivalent batch reactor stmcture, using simple conversion guidelines. This allows the use of the AR for both continuous and batch reaction. It is then possible to employ a single procedure to potentially optimize for two separate design scenarios. This approach allows for flexibility in design and analysis. 

This shows that an SILP catalyst can be potentially optimized by a linear combination of beneficial effects that is, by tweaking different variables in the systems independently in combination, a certain improvement in activity can be achieved. 

Based on the objective-oriented analysis of the heuristics, the alternatives of pollution prevention are evaluated and refined. Moreover, the potentially optimal structures fi-om the point of view of the particular objectives are indicated by the respective analysis of the objectives. 

In consideration of the convenience evaluation of the diatomic reference Hamiltonian hm rm), for the (m=l, 2) radial part, the vibration eigenfunctions 4>v ,i m), Vm = 1,2,..., Vr arc first obtained by numerical solution of eqn (8.37) with the use of sine DVR basis. They are then further used to define a potential-optimized (PO) DVR (omit the subscript m for simplicity) ... 

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