Electron 844 INDEX

Chiang, K. S. Liu, Y. Ng, M. N. Dong, X., Analysis of etched long period fiber grating and its response to external refractive index, Electron. Lett. 2000, 36, 966 967... 

Humanitarian demining staff, links to other sites, Demining Index, electronic journal, conferences, Journal of Mine Action and Global Mine Action Registry. 

A particular mapping -> is determined by the Kohn-Sham construction (KSC) minimize the kinetic energy orbital functional T = JT(j t i) for specified spin-indexed electron density p. This applies Hohenberg-Kohn logic to a... 

A variety of parameters are included into the QSAR equation. Log P is a commonly used parameter and is obtained from Medchem or estimated using the CLOGP3 computer program. Molecular weight is calculated. In interspecies models the LD50 or LC50 value is incorporated as a typical parameter. Molecular connectivity indexes, electronic charge distributions, and kappa environmental descriptors have been proven as powerful predictors of toxicity. The efficacy of these values lies in the fact that each of these parameters describes a molecule in a fashion similar to that actually seen by the molecular receptors that initiate a toxic response. Substructural keys are identified with the help of the MOLSTAC substructural key system. MOLSTAC consists of five classes of descriptors ... 

The main computational attraction of the SCF method is that it reduces to a one-electron matrix problem the manipulations are those of matrices of the size of the number of basis functions. This means, for example, that any orbital transformations which may have to be done involve transformations of matrix representations of one-electron operators no time-consuming transformations of the four-index electron-repulsion integrals have to be done explicitly. The electron-repulsion terms are all contained in the Hartree-Fock matrix via G or,... 

Physician s Desk Reference, electronic library version, MicroMedex (Thompson Healthcare), 2003 The Merck Index, electronic version, 2001, Monogr h number 3474. 

In recent years there has been a growing interest in numerical techniques which can speed up quantum chemical computations. Various methods are available to approximate the four-index electron repulsion integrals as products of three-index intermediates. These methods are called density fitting (DF) or resolution of the identity (Rl), and Cholesky decomposition (CD) techniques. A general comparison... 

The toxicity of 44 metals to the biofilms and planktonic cells of Pseudomonas fluorescens was measured and expressed as minimum inhibitory concentration, minimum bactericidal concentration, and minimum biofilm eradication concentration. Linear regression analyses wa-e conducted to determine the relationships between the measured toxicity values and the following physicochemical parameters standard reduction-oxidation potential, electronegativity, the solubility product of the corresponding metal-sulfide complex, the Pearson softness index, electron density, and the covalent index. Each of the physicochemical parameters was significantly (P < 0.05) correlated with one or more of the toxicity measurements. Heavy metal ions were found to show the strongest correlations between toxicity and physicochemical parameters. 

If one evaluates this product on a grid instead of using atom-centered Gaussian functions for the auxiliary functions Pi r), one then obtains the very similar pseudospectral approximation.Minimizing the self-interaction error, the four-index electron repulsion integrals,... 

At the heart of the RI-MP2 method is an expansion of the shell pairs l/rv) in an auxiliary basis of atom-centered Gaussians, fC). This allows the four-index electron repulsion integrals required in MP2 theory to be expressed in terms of three-index integrals ... 

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