Computational quantum chemical methods INDEX

Fig. 7 Comparative representation of the progress curves for the CIPAH ligands of Fig. 6 bound to human breast cancer MCF-7 cells, employing the recorded EROD/human-QRAR reactivity-activity information from Table 10 into logistic chemical-biological interactions modeled by Eq. (89), on the mapped unitary time scale of Eq. (15), for each index/quantum chemical method considered and for an EROD EC50 = 34.696 pM norm parameter as computed with algebraic definition (12b) and the EROD/human data of Table 5...

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... 

Recent years have given a deeper insight into the structural origins of aromaticity, due to the newly defined criteria of aromaticity and to the numerous novel types of aromatic system which have been discovered experimentally and investigated by means of computational chemistry, Parr defined the absolute hardness, r), an aromaticity index investigated both by quantum chemical and molecular graph methods ... 

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