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Multiscale quantum simulations computational approach

FIGURE 1.5 Multiscale modeling in computational pharmaceutical solid-state chemistry. Here DEM and FEM are discrete and finite element methods MC, Monte Carlo simulation MD, molecular dynamics MM, molecular mechanics QM, quantum mechanics, respectively statistical approaches include knowledge-based models based on database analysis (e.g., Cambridge Structure Database [32]) and quantitative structure property relationships (e.g., group contributions models [33a]). [Pg.9]


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See also in sourсe #XX -- [ Pg.381 , Pg.382 , Pg.383 , Pg.384 , Pg.385 , Pg.386 ]




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