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Author = Vessally, Esmaeil
Number of Articles: 1
DFT calculations on quetiapine hemifumarate as a pharmaceutical compound for the treatment of schizophrenia
Volume 4, Issue 1, pp. 1-132, Serial No. 10 , January 2016, , Pages 123-132
Abstract
In this work, the optimization calculations were carried out on quetiapine hemifumarat, 4, and its analogues, 1-5. These calculations were carried out using the B3LYP/6-31G(d) level of theory. The DFT calculations clarified a boat structure for dibenzothiazepine moiety of the molecule which piperazine ... Read More)