Review of Methodology

The basic DMol methodology consists in using a three dimensional numerical integration for the matrix elements which only makes minimal assumptions about the form 

Solution of KS equations at the level of local or gradient-corrected density functionals always requires calculation of mathematically complicated integrals. Unlike the exchange integrals of Hartree Fock quantum mechanics, which can be solved analytically for Gaussians, the density functional exchange and correlation approach introduces integrals which are usually more involved than the matrix element 4 iy-lZc t i = C / / 1(r)/ 1/3(r) (r)d3r. 

A straightforward method bypasses the introduction of the auxiliary exchange-correlation fitting basis and evaluates those matrix elements directly by three dimensional numerical integration. This not only spares a computational step, it also avoids the limitations of the fitting basis set. There still arises a truncation error due to the numerical integration scheme. 

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Moncrieff J. (2001). Are antidepressants overrated A review of methodological problems in antidepressant trials. /. Nerv. Ment. Dis., 189(5), 288-95. 

Hotopf, M., G. Lewis and C. Normand, Putting Trials on Trial - the Costs and Consequences of Small Trials in Depression A Systematic Review of Methodology Journal of Epidemiology and Community Health 51 (1997) 354-58... 

Reviews of methodology useful for the characterization of drug substances or excipients... 

Finally, before turning to a brief review of methodological and theoretical aspects, we mention that one of the distinguishing features of planar conjugated polyene radical cations (cf Section II.D) is that their EA spectra reveal a breakdown of the single-configuration picture for ionic excited states which had been used so successfully in interpreting their PE spectra (cf. Section II). 

Scoggins, B. et al. 1980. Measurement of tricyclic antidepressants. Part I Review of methodology. Clin Chem. 26 5. 

McCord, J. M., Crapo, J. D., Fridovich, I. Superoxide dismutase assays A review of methodology. In Superoxide and Superoxide Dismutases (Michelson, A. M., McCord, J. M., Fridovich, I., eds.), London-New York-San Francisco, Academic Press, 1977, pp. 11-17 Ysebaeit-Vanneste, M., Vanneste, W. H. Analyt. Biochem. 107, 86 (1980)... 

REVIEW OF METHODOLOGIES FOR ESTIMATING PALEOELEVATION Paleotemperature estimates from fossil floras... 

Miscellaneous pesticides/insecticides Fruit and vegetables Reviews of methodology GC 0.001-0.05 ppb [132]... 

Caldwell RL, Caprioli RM (2005) Tissue profiling by mass spectrometry A review of methodology and applications. Mol Cell Pro teomics 4 394-401. 

Thyssen JP, Gimenez-Arnau E, Lepoittevin JP, Menne T, Boman A, Schnuch A (2012) The critical review of methodologies and approaches to assess the inherent skin sensitization potential (skin allergies) of chemicals Part I. Contact Dermatitis 66(Suppl l) ll-24... 

Edwards, W. M., Shipitalo, M. J. and Owens, L. B. (1993). Gas, water and solute transport in soils containing macropores a review of methodology. Geoderma 51, 31-49. 

Linear mixed effects (LME) models express the response variable as a linear function of both the fixed effects and the random effects, with an additive within-unit error, see Laird and Wase (1) or Searle et al. (2) for a good review of methodology. The frequentist approach to LME models is generally Ukelihood-based, with restricted maximum likelihood (REML) being the preferred method of estimation (3). 

The relative basic advantages and disadvantages of each method have been discussed previously. For a comprehensive review of methodology before the annual period of this review the interested reader is directed to reviews by Allewell and Oberoi84 and Warshel and Papazyan.85... 

Boultin, A. J. and P. I. Boon. 1991. A review of methodology used to measure leaf decomposition in lotic environments time to turn over an old leaf Aust. J. Marine Freshwater Res. 42 1-43. 

Danaher M, Howells LC, Crooks SRH, Cerkvenik-Flajs V, O Keeffe M, Review of methodology for the determination of macrocyclic lactone residues in biological matrices, J. Chromatogr. B 2006 844 175-203. 

A Brief Review of Methodology for the Analysis of Biochemical Reactions and Cells... 

Du Minming, Deng Ying Er Xumo. Review of Methodology for Prediction of Water inflow in mines [J], Sichuan Geology, 2009, v.29 No.9701 70-73. 

Hammad TA, Pinheiro SP, Neyarapally GA. 2011. Secondary use of randomized controlled trials to evaluate drug safety A review of methodological considerations. Clinical Trials 8 559-570. 

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